iterations/neb0_image03_iter58_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 15:39:09
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 0.301 0.087 0.608- 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 0.345 0.345 0.536- 39 1.64 43 1.64 35 1.66 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 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
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 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64
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 0.814 0.123 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 0.354 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 0.821 0.656 0.650- 92 1.63 97 1.64 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 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.508 0.694- 92 1.63 95 1.63 100 1.64 94 1.66
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 0.300 0.186 0.552- 3 1.64 7 1.66
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 0.359 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 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 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 0.388 0.689 0.567- 14 1.62 10 1.64
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 0.375 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- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.858 0.519- 14 1.64 12 1.64
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 0.925 0.538 0.680- 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 0.202 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 0.924 0.429 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 0.097 0.650- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 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 0.844 0.720 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 0.980 0.594- 17 1.66 28 1.72
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 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.573 0.646- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.585 0.679- 31 1.66 10 1.67
95 0.567 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.649 0.634- 114 0.97 10 1.63
100 0.637 0.533 0.759- 115 0.97 31 1.64
101 0.403 0.660 0.793- 116 0.97 117 0.99
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 0.616 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.129 0.610 0.665- 99 0.97
115 0.736 0.537 0.762- 100 0.97
116 0.492 0.621 0.800- 101 0.97
117 0.396 0.660 0.750- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.300734830 0.087011920 0.608153920
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344582470 0.345393610 0.536180320
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336065550 0.589518160 0.619176810
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346794650 0.836608150 0.539468890
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813656660 0.122701480 0.616912970
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838100520 0.353763900 0.535897990
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821277450 0.655877730 0.649718260
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841581920 0.856818040 0.544562870
0.966295670 0.387328580 0.650894180
0.541692920 0.212677360 0.648057170
0.575122450 0.507546410 0.694139470
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299870470 0.185775840 0.551599690
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359121870 0.435520920 0.594813150
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197881510 0.407067560 0.513433130
0.266469850 0.070596270 0.356161400
0.149061690 0.071112620 0.636562160
0.013143400 0.145037230 0.335993460
0.895338610 0.231893620 0.658846100
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387806190 0.689013680 0.566738730
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375400870 0.944315360 0.591034170
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187484170 0.857950150 0.519215350
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925168120 0.538314000 0.679505190
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785318090 0.201680150 0.556221030
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923649320 0.428894330 0.585738730
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705402340 0.436123340 0.514349730
0.757940430 0.097847130 0.359697430
0.667339310 0.097360980 0.650412860
0.507396410 0.186302410 0.337791170
0.392431430 0.147960530 0.661349350
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843689760 0.719510700 0.585156420
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886895360 0.979651220 0.593713160
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692962500 0.906742330 0.519244540
0.775356140 0.622372230 0.359647080
0.676297740 0.573055890 0.645859320
0.519321740 0.681792840 0.334086530
0.428475640 0.585253130 0.678986680
0.566533760 0.340662600 0.690378260
0.540297900 0.263230830 0.580888790
0.828324070 0.776478340 0.698226650
0.122736790 0.365203740 0.672685020
0.183607650 0.648915750 0.633778100
0.636759510 0.533041880 0.758629740
0.402646730 0.660437080 0.792540860
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
0.616042020 0.225186180 0.558164900
0.078819460 0.013290400 0.618964930
0.769263740 0.856355480 0.694926920
0.149691690 0.268486910 0.674800690
0.129365710 0.609919720 0.664742220
0.736275810 0.537099120 0.761993860
0.492280230 0.621170130 0.799626490
0.396240510 0.659649760 0.750312800
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
0.30073483 0.08701192 0.60815392
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34458247 0.34539361 0.53618032
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33606555 0.58951816 0.61917681
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34679465 0.83660815 0.53946889
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81365666 0.12270148 0.61691297
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83810052 0.35376390 0.53589799
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82127745 0.65587773 0.64971826
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84158192 0.85681804 0.54456287
0.96629567 0.38732858 0.65089418
0.54169292 0.21267736 0.64805717
0.57512245 0.50754641 0.69413947
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29987047 0.18577584 0.55159969
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35912187 0.43552092 0.59481315
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19788151 0.40706756 0.51343313
0.26646985 0.07059627 0.35616140
0.14906169 0.07111262 0.63656216
0.01314340 0.14503723 0.33599346
0.89533861 0.23189362 0.65884610
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38780619 0.68901368 0.56673873
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37540087 0.94431536 0.59103417
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18748417 0.85795015 0.51921535
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92516812 0.53831400 0.67950519
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78531809 0.20168015 0.55622103
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92364932 0.42889433 0.58573873
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70540234 0.43612334 0.51434973
0.75794043 0.09784713 0.35969743
0.66733931 0.09736098 0.65041286
0.50739641 0.18630241 0.33779117
0.39243143 0.14796053 0.66134935
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84368976 0.71951070 0.58515642
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88689536 0.97965122 0.59371316
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69296250 0.90674233 0.51924454
0.77535614 0.62237223 0.35964708
0.67629774 0.57305589 0.64585932
0.51932174 0.68179284 0.33408653
0.42847564 0.58525313 0.67898668
0.56653376 0.34066260 0.69037826
0.54029790 0.26323083 0.58088879
0.82832407 0.77647834 0.69822665
0.12273679 0.36520374 0.67268502
0.18360765 0.64891575 0.63377810
0.63675951 0.53304188 0.75862974
0.40264673 0.66043708 0.79254086
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
0.61604202 0.22518618 0.55816490
0.07881946 0.01329040 0.61896493
0.76926374 0.85635548 0.69492692
0.14969169 0.26848691 0.67480069
0.12936571 0.60991972 0.66474222
0.73627581 0.53709912 0.76199386
0.49228023 0.62117013 0.79962649
0.39624051 0.65964976 0.75031280
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93045642 0.84787199 14.24763543
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35772185 3.36562586 12.56146096
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27473026 5.74445360 14.50587617
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37927804 8.15217753 12.63850452
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92853087 1.19564249 14.45283965
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16671966 3.44718865 12.55484662
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00279028 6.39108248 15.22139149
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20064353 8.34910916 12.75784466
9.41589422 3.77425363 15.24894056
5.27842915 2.07239625 15.18247600
5.60417719 4.94569463 16.26207738
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92203382 1.81025923 12.92270103
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49939842 4.24385521 13.93509214
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92822076 3.96659657 12.02854707
2.59656749 0.68791265 8.34403531
1.45250481 0.69294413 14.91317458
0.12807350 1.41328918 7.87154726
8.72446592 2.25964564 15.43523560
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77890761 6.71396978 13.27737361
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65802621 9.20171105 13.84655940
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82690575 8.36014081 12.16401107
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01513422 5.24550388 15.91923015
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65239077 1.96523592 13.03096830
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00033454 4.17928360 13.72249953
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87366613 4.24972538 12.05002088
7.38561409 0.95345375 8.42687629
6.50276779 0.94871654 15.23766435
4.94423299 1.81539030 7.91366344
3.82397743 1.44177475 15.49388094
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22118300 7.01114250 13.70885736
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64219219 9.54603498 13.90932192
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75244835 8.83558742 12.16469492
7.55531834 6.06459417 8.42569670
6.59006159 5.58403997 15.13098547
5.06043722 6.64360761 7.82687232
4.17520375 5.70289378 15.90708266
5.52048625 3.31952539 16.17396095
5.26483563 2.56500544 13.60887669
8.07145480 7.56625342 16.35783052
1.19598656 3.55866211 15.75944939
1.78913170 6.32324272 14.84795052
6.20478843 5.19413065 17.77293479
3.92351858 6.43551025 18.56739366
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
6.00291058 2.19428620 13.07650866
0.76804204 0.12950591 14.50091231
7.49595205 8.34460183 16.28052551
1.45864373 2.61622237 15.80901463
1.26058088 5.94325293 15.57336801
7.17450710 5.23366570 17.85174831
4.79693609 6.05288052 18.73339353
3.86109433 6.42783835 17.57808818
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1351
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) : 0.4236261E+04 (-0.2386765E+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 = 46128.83252567
-Hartree energ DENC = -76231.95196605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16533892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01604637
eigenvalues EBANDS = -1933.86045986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.26140145 eV
energy without entropy = 4236.24535508 energy(sigma->0) = 4236.25605266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666428E+04 (-0.4566715E+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 = 46128.83252567
-Hartree energ DENC = -76231.95196605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16533892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02461453
eigenvalues EBANDS = -6600.29742362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.16699415 eV
energy without entropy = -430.19160868 energy(sigma->0) = -430.17519899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129539E+03 (-0.5107455E+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 = 46128.83252567
-Hartree energ DENC = -76231.95196605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16533892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01200998
eigenvalues EBANDS = -7113.23874626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.12092134 eV
energy without entropy = -943.13293132 energy(sigma->0) = -943.12492467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223092E+02 (-0.1218522E+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 = 46128.83252567
-Hartree energ DENC = -76231.95196605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16533892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01193805
eigenvalues EBANDS = -7125.46959771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35184473 eV
energy without entropy = -955.36378277 energy(sigma->0) = -955.35582407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4023992E+00 (-0.4018725E+00)
number of electron 559.9999887 magnetization
augmentation part 51.8915731 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81215E+01
rms(prec ) = 0.84385E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -76231.95196605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16533892
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01192460
eigenvalues EBANDS = -7125.87198342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.75424388 eV
energy without entropy = -955.76616848 energy(sigma->0) = -955.75821875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080655E+03 (-0.4704370E+02)
number of electron 559.9999911 magnetization
augmentation part 42.2547743 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37624E+01
rms(prec ) = 0.37974E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -77534.03233846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.09661105
PAW double counting = 45927.86891212 -45531.24543436
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.93779397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.68875114 eV
energy without entropy = -847.70034697 energy(sigma->0) = -847.69261642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4642884E+00 (-0.1446756E+01)
number of electron 559.9999913 magnetization
augmentation part 41.5725630 magnetization
Broyden mixing:
rms(total) = 0.14613E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -77740.74762183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.27323728
PAW double counting = 65626.91640215 -65229.97811880
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.24965409
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22446277 eV
energy without entropy = -847.23605863 energy(sigma->0) = -847.22832806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3338565E+00 (-0.9649499E-01)
number of electron 559.9999912 magnetization
augmentation part 41.7862895 magnetization
Broyden mixing:
rms(total) = 0.59334E+00 rms(broyden)= 0.59332E+00
rms(prec ) = 0.61057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5567
1.0862 1.0862 2.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -77835.69592527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22430027
PAW double counting = 75668.80622993 -75271.92836529
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.85813842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89060626 eV
energy without entropy = -846.90220212 energy(sigma->0) = -846.89447154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4548501E-01 (-0.4074818E-01)
number of electron 559.9999912 magnetization
augmentation part 41.7117154 magnetization
Broyden mixing:
rms(total) = 0.85513E-01 rms(broyden)= 0.85467E-01
rms(prec ) = 0.96062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
2.5216 1.0374 1.0374 1.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -77957.65978281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11716534
PAW double counting = 83508.74717314 -83112.44800165
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5372.16296779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84512125 eV
energy without entropy = -846.85671711 energy(sigma->0) = -846.84898654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6804210E-02 (-0.7458391E-02)
number of electron 559.9999912 magnetization
augmentation part 41.6680482 magnetization
Broyden mixing:
rms(total) = 0.60003E-01 rms(broyden)= 0.59973E-01
rms(prec ) = 0.68093E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3783
2.5536 1.6432 1.0252 1.0252 0.6444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -77980.36691706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68176496
PAW double counting = 83090.48026803 -82694.14607853
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5350.06225539
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85192546 eV
energy without entropy = -846.86352132 energy(sigma->0) = -846.85579075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6580037E-04 (-0.6717517E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6816653 magnetization
Broyden mixing:
rms(total) = 0.34609E-01 rms(broyden)= 0.34606E-01
rms(prec ) = 0.43290E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
2.5065 2.2228 1.0349 1.0349 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -77990.28328507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77836816
PAW double counting = 82884.99066283 -82488.57715319
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.32174492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85185966 eV
energy without entropy = -846.86345552 energy(sigma->0) = -846.85572495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1437016E-02 (-0.7049102E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6818501 magnetization
Broyden mixing:
rms(total) = 0.11969E-01 rms(broyden)= 0.11958E-01
rms(prec ) = 0.21027E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
2.9356 2.5228 1.1428 1.1428 0.9023 0.9195 0.9195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78006.66558744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92044578
PAW double counting = 82558.20407359 -82161.72483832
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5324.14868282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85329667 eV
energy without entropy = -846.86489254 energy(sigma->0) = -846.85716196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3677017E-02 (-0.4508381E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6870656 magnetization
Broyden mixing:
rms(total) = 0.13606E-01 rms(broyden)= 0.13601E-01
rms(prec ) = 0.17719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4999
3.1203 2.5429 1.1239 1.1239 1.1467 1.1467 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78018.86294506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98871502
PAW double counting = 82452.19900452 -82055.66937462
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5312.07366608
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85697369 eV
energy without entropy = -846.86856956 energy(sigma->0) = -846.86083898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4384558E-02 (-0.2993751E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6870933 magnetization
Broyden mixing:
rms(total) = 0.95385E-02 rms(broyden)= 0.95303E-02
rms(prec ) = 0.12360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
3.4142 2.4835 2.0311 1.1269 1.1269 0.9061 1.0402 1.0136 1.0136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78025.94544051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01242627
PAW double counting = 82499.49856790 -82102.96657783
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5305.02162660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86135825 eV
energy without entropy = -846.87295412 energy(sigma->0) = -846.86522354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4669126E-02 (-0.1094696E-03)
number of electron 559.9999912 magnetization
augmentation part 41.6844865 magnetization
Broyden mixing:
rms(total) = 0.33726E-02 rms(broyden)= 0.33665E-02
rms(prec ) = 0.54558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7007
4.7566 2.7480 2.5012 1.0917 1.0917 1.0687 1.0687 0.9072 0.9072 0.8665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78033.58352819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04689209
PAW double counting = 82590.22907631 -82193.70604551
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5297.41371460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86602738 eV
energy without entropy = -846.87762324 energy(sigma->0) = -846.86989266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2582926E-02 (-0.4636646E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6834210 magnetization
Broyden mixing:
rms(total) = 0.37728E-02 rms(broyden)= 0.37714E-02
rms(prec ) = 0.44499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7146
5.3121 2.8303 2.4707 1.0456 1.0456 1.2274 1.0089 1.0089 1.1156 0.8636
0.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78038.18493096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05257709
PAW double counting = 82617.53061809 -82221.01158576
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.81658129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86861030 eV
energy without entropy = -846.88020617 energy(sigma->0) = -846.87247559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1069563E-02 (-0.2236378E-04)
number of electron 559.9999912 magnetization
augmentation part 41.6834462 magnetization
Broyden mixing:
rms(total) = 0.25760E-02 rms(broyden)= 0.25741E-02
rms(prec ) = 0.30511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6936
5.5779 2.8120 2.4616 1.3559 1.0171 1.0171 1.1618 1.1618 1.0469 1.0469
0.8320 0.8320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78039.31459991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04696225
PAW double counting = 82600.70545331 -82204.18722706
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.68156099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86967986 eV
energy without entropy = -846.88127573 energy(sigma->0) = -846.87354515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6703292E-03 (-0.3205121E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6837728 magnetization
Broyden mixing:
rms(total) = 0.13929E-02 rms(broyden)= 0.13927E-02
rms(prec ) = 0.17904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8405
6.6975 3.1244 2.4843 2.4843 0.9700 0.9700 1.1730 1.1730 0.9801 0.9801
1.0118 1.0118 0.8664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78039.96819960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04383328
PAW double counting = 82590.17215070 -82193.65415403
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.02527306
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87035019 eV
energy without entropy = -846.88194606 energy(sigma->0) = -846.87421548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.5967580E-03 (-0.4022596E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6840890 magnetization
Broyden mixing:
rms(total) = 0.70205E-03 rms(broyden)= 0.70129E-03
rms(prec ) = 0.87365E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8458
7.0326 3.3955 2.5950 2.4776 0.9870 0.9870 1.1901 1.1901 1.0267 1.0267
1.1019 1.1019 0.8649 0.8649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78040.72808322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04099804
PAW double counting = 82583.25069121 -82186.73353278
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.26231273
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87094695 eV
energy without entropy = -846.88254282 energy(sigma->0) = -846.87481224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.1165767E-03 (-0.3215222E-05)
number of electron 559.9999912 magnetization
augmentation part 41.6838624 magnetization
Broyden mixing:
rms(total) = 0.64457E-03 rms(broyden)= 0.64341E-03
rms(prec ) = 0.72832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8111
7.2962 3.5686 2.7983 2.4818 1.2219 1.2219 0.9821 0.9821 1.2155 0.9257
0.9257 1.0519 0.9563 0.8463 0.6924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78040.92311283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04352775
PAW double counting = 82584.74432872 -82188.22723292
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.06986677
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87106353 eV
energy without entropy = -846.88265940 energy(sigma->0) = -846.87492882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4170460E-04 (-0.3315230E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6839838 magnetization
Broyden mixing:
rms(total) = 0.56927E-03 rms(broyden)= 0.56923E-03
rms(prec ) = 0.61888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8158
7.3613 3.7550 2.8101 2.4528 1.6953 0.9679 0.9679 1.2003 1.2003 0.9726
0.9726 1.0510 1.0510 0.8558 0.8695 0.8695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78040.98696436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04352897
PAW double counting = 82583.71660629 -82187.19845795
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.00711071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87110523 eV
energy without entropy = -846.88270110 energy(sigma->0) = -846.87497052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2173356E-04 (-0.2040626E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6840169 magnetization
Broyden mixing:
rms(total) = 0.26323E-03 rms(broyden)= 0.26312E-03
rms(prec ) = 0.30011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
7.7497 4.6300 2.9415 2.4957 2.2637 0.9854 0.9854 1.1488 1.1488 0.9905
0.9905 1.1138 1.0274 1.0274 0.9898 0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78041.03920411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04409096
PAW double counting = 82586.03831230 -82189.51958128
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.95603736
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87112697 eV
energy without entropy = -846.88272283 energy(sigma->0) = -846.87499226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9776842E-05 (-0.1580972E-06)
number of electron 559.9999912 magnetization
augmentation part 41.6840169 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46128.83252567
-Hartree energ DENC = -78041.10872707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04499710
PAW double counting = 82586.78458456 -82190.26556203
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.88772184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87113674 eV
energy without entropy = -846.88273261 energy(sigma->0) = -846.87500203
--------------------------------------------------------------------------------------------------------
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 -90.3504 2 -90.3238 3 -90.2579 4 -89.9572 5 -90.1066
6 -90.2337 7 -90.4533 8 -90.2047 9 -90.2626 10 -90.2894
11 -89.9293 12 -90.4857 13 -90.2208 14 -90.3925 15 -90.4889
16 -90.3060 17 -91.2359 18 -89.9710 19 -90.4392 20 -90.2054
21 -90.5178 22 -90.2740 23 -90.1928 24 -90.7141 25 -89.9499
26 -90.6276 27 -90.1989 28 -91.2526 29 -90.8530 30 -90.6365
31 -90.6083 32 -75.4404 33 -76.3810 34 -76.1700 35 -76.0448
36 -76.4534 37 -76.1613 38 -76.1605 39 -75.9674 40 -76.0688
41 -76.2965 42 -76.0779 43 -75.7672 44 -76.2263 45 -76.3639
46 -76.2292 47 -76.7919 48 -75.4687 49 -76.0130 50 -76.1193
51 -76.2197 52 -76.4205 53 -76.2158 54 -76.1775 55 -76.2273
56 -76.0563 57 -76.3729 58 -76.0576 59 -76.3846 60 -76.1444
61 -76.0933 62 -76.6032 63 -75.4696 64 -76.5481 65 -76.1518
66 -76.9883 67 -76.5058 68 -76.4679 69 -76.1350 70 -76.6550
71 -76.0799 72 -76.4112 73 -76.0645 74 -76.5975 75 -76.3028
76 -76.8263 77 -76.3178 78 -76.4169 79 -75.4940 80 -76.1469
81 -76.1046 82 -76.6114 83 -76.4877 84 -76.2822 85 -76.1793
86 -76.9829 87 -76.0552 88 -76.5803 89 -76.0466 90 -76.5410
91 -76.2062 92 -76.3453 93 -76.2146 94 -76.3815 95 -76.5932
96 -76.5615 97 -76.3824 98 -76.4109 99 -76.0702 100 -76.4230
101 -74.4185 102 -38.9278 103 -40.6599 104 -38.9632 105 -40.6128
106 -38.9416 107 -40.7080 108 -38.9690 109 -40.6869 110 -40.5122
111 -40.3593 112 -40.6337 113 -40.2823 114 -40.1289 115 -40.6545
116 -38.5450 117 -38.3263
E-fermi : -1.0121 XC(G=0): -6.1406 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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276 -2.5630 2.00000
277 -2.5078 2.00000
278 -2.5008 2.00000
279 -2.4291 2.00000
280 -1.1805 1.99998
281 2.5114 -0.00000
282 3.1296 -0.00000
283 3.6146 -0.00000
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286 4.4707 0.00000
287 4.5043 0.00000
288 4.5457 0.00000
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297 5.3256 0.00000
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299 5.4487 0.00000
300 5.5061 0.00000
301 5.6041 0.00000
302 5.6213 0.00000
303 5.7124 0.00000
304 5.7432 0.00000
305 5.8521 0.00000
306 5.8916 0.00000
307 5.9429 0.00000
308 6.0123 0.00000
309 6.0795 0.00000
310 6.1166 0.00000
311 6.1869 0.00000
312 6.2110 0.00000
313 6.2294 0.00000
314 6.2428 0.00000
315 6.3067 0.00000
316 6.3366 0.00000
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319 6.4282 0.00000
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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
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.019 0.075 -0.081 -0.009 -0.033
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0.198 -0.116 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -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 57746.15032 57661.85052-69279.35682 -70.11315 433.34670 -187.98798
Hartree 67663.20695 67346.90510-56968.88362 0.23020 467.45791 -122.37061
E(xc) -2611.10000 -2609.72742 -2611.24171 0.64386 -0.10393 -0.47618
Local ************************118341.94102 80.15748 -920.86544 275.98530
n-local -800.31632 -794.61226 -781.32928 -10.55122 -5.02010 0.78590
augment 335.18416 332.10433 329.94949 0.58147 1.75472 2.04264
Kinetic 10529.06339 10479.55973 10444.63085 6.82209 26.72176 28.97549
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0319092 -23.2784709 -40.6928759 7.7707252 3.2916280 -3.0454468
in kB -12.2670902 -16.7661240 -29.3087035 5.5967998 2.3707676 -2.1934576
external PRESSURE = -19.4473059 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
-----------------------------------------------------------------------------------------------
0.475E+01 0.112E+02 0.735E+02 -.425E+01 -.103E+02 -.735E+02 -.465E+00 -.772E+00 -.190E-01 -.466E-04 -.105E-03 -.265E-03
0.238E+01 0.782E+01 0.231E+03 -.254E+01 -.762E+01 -.231E+03 0.773E-01 -.262E+00 -.297E+00 0.102E-04 -.278E-04 0.195E-03
0.470E+02 0.566E+02 -.456E+03 -.466E+02 -.578E+02 0.456E+03 -.353E+00 0.114E+01 0.575E-01 0.815E-04 -.232E-03 0.404E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.278E-04 -.448E-04 0.173E-03
0.174E+02 -.806E+00 -.769E+02 -.146E+02 0.211E+01 0.775E+02 -.287E+01 -.778E+00 -.118E+01 -.748E-04 -.139E-04 -.424E-03
0.818E+01 0.282E+00 0.375E+03 -.800E+01 -.984E-01 -.376E+03 -.184E+00 -.172E+00 0.302E+00 -.265E-04 -.634E-04 0.465E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.206E-04 0.625E-04 -.213E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.836E-05 -.416E-04 -.276E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.169E-04 -.488E-04 -.651E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.184E-04 -.218E-04 -.247E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.186E-04 0.702E-04 -.142E-03
-.337E+02 0.376E+02 -.265E+02 0.395E+02 -.405E+02 0.221E+02 -.579E+01 0.287E+01 0.442E+01 0.328E-04 -.589E-04 -.194E-04
0.445E+02 0.550E+02 -.973E+02 -.504E+02 -.597E+02 0.940E+02 0.580E+01 0.468E+01 0.323E+01 -.190E-04 -.106E-03 0.366E-04
0.458E+02 -.772E+02 -.147E+03 -.506E+02 0.839E+02 0.146E+03 0.485E+01 -.676E+01 0.396E+00 -.109E-03 -.257E-04 0.143E-03
-.241E+02 0.750E+02 -.163E+03 0.265E+02 -.828E+02 0.164E+03 -.236E+01 0.778E+01 -.530E+00 0.464E-04 0.602E-05 0.262E-03
0.354E+02 0.190E+01 -.196E+03 -.398E+02 -.494E+01 0.202E+03 0.463E+01 0.305E+01 -.610E+01 0.943E-05 0.390E-04 0.311E-03
-.918E+02 -.310E+01 -.158E+03 0.999E+02 0.357E+01 0.159E+03 -.819E+01 -.374E+00 -.950E+00 -.641E-04 0.524E-04 0.183E-03
-.560E+02 0.149E+02 -.140E+03 0.639E+02 -.183E+02 0.142E+03 -.760E+01 0.332E+01 -.167E+01 -.141E-03 0.537E-04 0.149E-03
0.283E+02 -.280E+02 -.699E+02 -.292E+02 0.282E+02 0.630E+02 0.751E+00 -.531E-01 0.768E+01 -.797E-04 0.703E-04 0.315E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.321E+02 0.998E+02 0.597E-12 0.195E-12 -.306E-12 0.133E+03 0.321E+02 -.998E+02 -.574E-03 0.103E-02 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.033766 0.096198 0.022046
3.63426 1.19171 7.19257 -0.079593 -0.056041 -0.098331
2.93046 0.84787 14.24764 -0.015386 -0.013863 -0.058889
0.97123 3.85722 3.50329 -0.011102 -0.027213 -0.043245
0.90298 3.70573 10.83359 -0.074781 0.521044 -0.596710
3.41744 3.59745 5.35298 -0.004653 0.011840 -0.099139
3.35772 3.36563 12.56146 -0.047915 -0.026485 0.029625
1.24822 6.13428 8.94548 -0.102804 -0.187533 0.219150
3.69168 6.06675 7.18110 -0.041216 0.005052 0.021275
3.27473 5.74445 14.50588 0.089092 -0.044094 0.040140
1.09875 8.71490 3.43082 -0.001701 -0.012508 -0.058221
0.85291 8.51974 10.85694 0.491755 -0.336507 -0.006020
3.49687 8.47842 5.34982 -0.014376 -0.036172 -0.103510
3.37928 8.15218 12.63850 -0.024382 0.043731 -0.000111
6.08082 1.67149 9.05690 0.022208 -0.049549 -0.241537
8.46497 0.94761 7.21716 0.068050 -0.031701 -0.135855
7.92853 1.19564 14.45284 0.077559 0.011252 0.046692
5.80672 3.57953 3.47663 0.043311 -0.015011 -0.031646
5.83939 4.12208 10.79654 -0.268116 0.866707 -0.234876
8.24510 3.37049 5.37307 0.017605 0.063291 -0.102604
8.16672 3.44719 12.55485 0.043203 0.040456 0.021733
6.15272 6.59847 9.01979 -0.058668 -0.089616 0.089654
8.52731 5.87548 7.14392 0.068567 0.015760 0.004695
8.00279 6.39108 15.22139 -0.034326 -0.034791 0.012750
5.87792 8.45681 3.45466 0.041687 -0.007294 -0.021694
5.74215 8.99612 10.84903 0.387503 -0.652662 0.595602
8.34349 8.26946 5.30158 -0.000379 0.010137 -0.125958
8.20064 8.34911 12.75784 0.061768 0.080592 -0.015708
9.41589 3.77425 15.24894 0.025823 -0.069844 -0.026436
5.27843 2.07240 15.18248 0.075527 0.042110 -0.024817
5.60418 4.94569 16.26208 -0.152917 0.101950 -0.221415
0.68906 0.15158 2.41805 -0.010534 -0.018756 0.027151
0.78567 0.28331 10.26951 -0.088136 -0.044470 0.046836
2.92915 2.34931 6.28508 0.005968 0.002049 0.045421
2.92203 1.81026 12.92270 -0.042230 0.021919 -0.040829
1.49618 2.62137 2.51760 0.004376 0.040355 0.017685
1.51343 2.69829 9.71899 -0.026720 -0.169371 -0.065948
4.06631 4.77389 6.27283 0.022702 -0.067276 -0.000614
3.49940 4.24386 13.93509 -0.015674 0.077016 0.025610
4.52441 3.01355 4.30959 0.028540 -0.022448 0.021830
4.36128 3.65678 11.25752 -0.467674 -0.663924 1.167646
2.16173 4.24702 4.55125 -0.035338 0.020022 0.028821
1.92822 3.96660 12.02855 0.035533 -0.001132 0.001595
2.59657 0.68791 8.34404 0.015393 -0.004698 -0.000782
1.45250 0.69294 14.91317 -0.002291 -0.022100 -0.005906
0.12807 1.41329 7.87155 -0.026106 0.023583 -0.004687
8.72447 2.25965 15.43524 -0.039552 -0.000827 -0.021854
0.48642 5.07362 2.56712 -0.004508 -0.018905 0.031377
0.68239 5.13945 10.10047 -0.280421 0.154779 -0.458100
2.99592 7.23511 6.28094 -0.012995 0.045427 0.001053
3.77891 6.71397 13.27737 -0.075959 -0.061766 0.007863
1.60715 7.43449 2.49554 0.003199 0.004878 0.028945
1.39514 7.58721 9.65202 -0.060224 0.123609 -0.034691
4.10124 9.67208 6.28252 0.020929 -0.020126 0.034802
3.65803 9.20171 13.84656 -0.039110 -0.002903 -0.016693
4.63566 7.89038 4.34491 0.009856 0.003518 0.041258
4.27747 8.48321 11.32740 0.209507 -0.062434 -0.053592
2.26703 9.11407 4.49902 -0.012257 0.025059 0.042720
1.82691 8.36014 12.16401 0.016120 -0.011836 0.031569
2.69151 5.62938 8.39388 0.065109 0.017345 -0.062480
0.27148 6.26216 7.65740 -0.014596 0.058604 -0.075712
9.01513 5.24550 15.91923 0.067126 -0.112478 0.036182
5.42859 9.62889 2.44543 0.011843 -0.014108 0.020154
5.59987 0.78541 10.34024 0.072508 -0.059986 0.257983
7.95691 1.90265 6.00586 -0.025809 0.018563 0.051652
7.65239 1.96524 13.03097 -0.007600 0.009340 -0.004907
6.33020 2.31104 2.53359 -0.014567 0.026493 0.015184
6.41125 3.16724 9.60722 0.082509 -0.049978 0.209647
8.55761 4.33848 6.64003 -0.013166 -0.085801 -0.024113
9.00033 4.17928 13.72250 0.036466 0.005768 0.019145
9.49345 3.21236 4.35201 0.045729 -0.033323 0.011947
9.21417 3.18482 11.40914 1.092694 -0.319057 -1.744198
6.97112 3.95283 4.55476 -0.038023 0.012742 0.024098
6.87367 4.24973 12.05002 0.017526 -0.009826 0.007427
7.38561 0.95345 8.42688 -0.095099 0.027426 0.093428
6.50277 0.94872 15.23766 0.084506 -0.116305 -0.020621
4.94423 1.81539 7.91366 0.083090 0.017341 0.100624
3.82398 1.44177 15.49388 -0.113411 0.013123 0.035767
5.39188 4.76836 2.47371 -0.006486 -0.006006 -0.000886
5.71996 5.64559 10.25988 -0.202412 0.060167 -0.331933
8.04192 6.78240 5.88734 -0.033733 0.037173 0.013108
8.22118 7.01114 13.70886 0.061247 0.035081 -0.150122
6.37031 7.17392 2.51569 0.011799 0.021330 0.021151
6.31022 8.09821 9.62411 -0.004687 0.134415 -0.028272
8.65981 9.20799 6.59356 0.012289 -0.017142 0.033256
8.64219 9.54603 13.90932 0.015457 -0.027851 -0.032946
9.59077 8.13619 4.28109 0.057648 -0.027828 0.029255
9.11864 8.07752 11.38299 -0.666099 0.498588 1.606386
7.07350 8.86620 4.48648 -0.047541 0.039235 0.009619
6.75245 8.83559 12.16469 -0.022213 -0.022227 -0.025063
7.55532 6.06459 8.42570 -0.028490 -0.005594 0.008516
6.59006 5.58404 15.13099 0.056276 -0.050047 -0.182104
5.06044 6.64361 7.82687 0.016418 0.023846 -0.033322
4.17520 5.70289 15.90708 0.195506 -0.095823 0.105843
5.52049 3.31953 16.17396 0.110261 -0.000683 -0.077399
5.26484 2.56501 13.60888 -0.089844 -0.035287 -0.129690
8.07145 7.56625 16.35783 -0.050632 -0.073019 0.004202
1.19599 3.55866 15.75945 0.001110 0.012900 -0.010330
1.78913 6.32324 14.84795 0.072898 -0.061430 0.011190
6.20479 5.19413 17.77293 -0.148659 0.214593 -0.070937
3.92352 6.43551 18.56739 -0.655801 0.362670 -0.342601
0.99677 1.09538 2.51430 0.003737 -0.015478 -0.014895
1.93781 2.90544 1.70088 0.007951 -0.015485 -0.007525
0.92650 5.96792 2.56807 0.010699 0.011123 -0.013151
2.03831 7.68318 1.66149 0.000952 -0.016677 0.000892
5.76374 0.82128 2.53251 0.003628 -0.014795 -0.029438
6.70644 2.57656 1.67841 0.000243 -0.011861 0.000181
5.76637 5.69054 2.53888 0.013880 0.018108 -0.013171
6.75992 7.42664 1.66255 0.004013 -0.020116 0.001541
6.00291 2.19429 13.07651 0.011378 -0.030422 -0.045971
0.76804 0.12951 14.50091 -0.012934 -0.002647 0.003848
7.49595 8.34460 16.28053 -0.016753 -0.014339 -0.024297
1.45864 2.61622 15.80901 0.001954 0.008238 -0.000858
1.26058 5.94325 15.57337 0.136332 0.012691 0.094933
7.17451 5.23367 17.85175 -0.071528 0.091833 0.013172
4.79694 6.05288 18.73339 0.290129 -0.071503 0.106405
3.86109 6.42784 17.57809 -0.122328 0.079908 0.795079
-----------------------------------------------------------------------------------
total drift: 0.019695 0.072701 -0.018968
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8711367436 eV
energy without entropy= -846.8827326105 energy(sigma->0) = -846.87500203
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.961 0.486 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.981 0.512 2.114
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.949 0.473 2.041
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.624 0.957 0.474 2.055
30 0.630 0.987 0.503 2.120
31 0.623 0.965 0.486 2.074
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 4.227
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.227
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
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 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.205
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 1.230 2.978 0.005 4.213
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.969 0.006 4.210
95 1.234 2.997 0.005 4.236
96 1.244 2.987 0.010 4.242
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.215
99 1.242 2.963 0.010 4.215
100 1.240 2.965 0.010 4.215
101 1.248 2.939 0.015 4.202
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 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.157 0.006 0.000 0.164
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.35 16.13 363.60
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1049.886
User time (sec): 862.471
System time (sec): 187.416
Elapsed time (sec): 1050.761
Maximum memory used (kb): 945108.
Average memory used (kb): N/A
Minor page faults: 312579
Major page faults: 0
Voluntary context switches: 23104