./iterations/neb0_image03_iter48_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 11:56:37
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 0.346 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 0.337 0.589 0.620- 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 0.540- 55 1.62 57 1.63 51 1.63 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 0.122 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 0.354 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 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
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 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.507 0.695- 95 1.63 92 1.63 94 1.65 100 1.65
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 0.186 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 0.360 0.435 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 0.150 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 0.231 0.659- 17 1.65 29 1.67
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 0.387 0.689 0.567- 14 1.63 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 0.376 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 0.188 0.860 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 1.69
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 0.923 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 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.147 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 0.842 0.719 0.585- 28 1.64 24 1.66
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 0.979 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 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.647- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.65 10 1.67
95 0.564 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.265 0.581- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.647 0.633- 114 0.97 10 1.63
100 0.639 0.528 0.760- 115 0.98 31 1.65
101 0.403 0.663 0.791- 117 0.97 116 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 0.616 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.126 0.611 0.663- 99 0.97
115 0.739 0.534 0.762- 100 0.98
116 0.490 0.619 0.798- 101 0.97
117 0.395 0.663 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
0.301297290 0.086944240 0.608206560
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344805400 0.345906500 0.536418990
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336876840 0.588715050 0.619711320
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346702190 0.836661530 0.539566810
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813902210 0.122432900 0.616879980
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837980780 0.353506300 0.535866730
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820779100 0.656634660 0.650101530
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841427210 0.857201270 0.544468080
0.966002570 0.386839160 0.650753160
0.541632850 0.213071910 0.648333220
0.574806970 0.507404570 0.695157410
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300923960 0.186284250 0.551845600
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359794160 0.435370270 0.595327090
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197955820 0.406996830 0.513591240
0.266469850 0.070596270 0.356161400
0.149776690 0.071317920 0.636843810
0.013143400 0.145037230 0.335993460
0.895336100 0.231483360 0.658646930
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386668740 0.688669760 0.567084690
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375652540 0.944100140 0.591162200
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187563880 0.860025120 0.519407080
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924975490 0.537799450 0.679530430
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785103250 0.201117510 0.556043600
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922777780 0.428849920 0.585806380
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705387470 0.435793160 0.514319040
0.757940430 0.097847130 0.359697430
0.667906990 0.097582030 0.650674220
0.507396410 0.186302410 0.337791170
0.392142920 0.147350860 0.661761940
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.841971590 0.719417760 0.584863880
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886768640 0.979130150 0.593684720
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692644710 0.906643680 0.519104450
0.775356140 0.622372230 0.359647080
0.675067780 0.575329970 0.646974330
0.519321740 0.681792840 0.334086530
0.429026040 0.584321630 0.679647120
0.564222850 0.340668170 0.690892820
0.540827300 0.265387850 0.581200660
0.828725990 0.777560340 0.698519630
0.122114360 0.365392370 0.672912710
0.183770540 0.647181100 0.633108800
0.639102940 0.527644040 0.759862670
0.402646230 0.663111040 0.790702040
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
0.616021630 0.225823930 0.558586020
0.079824860 0.013674390 0.619047420
0.768886500 0.856866300 0.694930760
0.149439150 0.268795830 0.674890510
0.125872410 0.610974450 0.663422780
0.738838260 0.534164700 0.762465670
0.490098790 0.618584660 0.798485460
0.395072980 0.662510240 0.749363420
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
0.30129729 0.08694424 0.60820656
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34480540 0.34590650 0.53641899
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33687684 0.58871505 0.61971132
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34670219 0.83666153 0.53956681
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81390221 0.12243290 0.61687998
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83798078 0.35350630 0.53586673
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82077910 0.65663466 0.65010153
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84142721 0.85720127 0.54446808
0.96600257 0.38683916 0.65075316
0.54163285 0.21307191 0.64833322
0.57480697 0.50740457 0.69515741
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30092396 0.18628425 0.55184560
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35979416 0.43537027 0.59532709
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19795582 0.40699683 0.51359124
0.26646985 0.07059627 0.35616140
0.14977669 0.07131792 0.63684381
0.01314340 0.14503723 0.33599346
0.89533610 0.23148336 0.65864693
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38666874 0.68866976 0.56708469
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37565254 0.94410014 0.59116220
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18756388 0.86002512 0.51940708
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92497549 0.53779945 0.67953043
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78510325 0.20111751 0.55604360
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92277778 0.42884992 0.58580638
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70538747 0.43579316 0.51431904
0.75794043 0.09784713 0.35969743
0.66790699 0.09758203 0.65067422
0.50739641 0.18630241 0.33779117
0.39214292 0.14735086 0.66176194
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84197159 0.71941776 0.58486388
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88676864 0.97913015 0.59368472
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69264471 0.90664368 0.51910445
0.77535614 0.62237223 0.35964708
0.67506778 0.57532997 0.64697433
0.51932174 0.68179284 0.33408653
0.42902604 0.58432163 0.67964712
0.56422285 0.34066817 0.69089282
0.54082730 0.26538785 0.58120066
0.82872599 0.77756034 0.69851963
0.12211436 0.36539237 0.67291271
0.18377054 0.64718110 0.63310880
0.63910294 0.52764404 0.75986267
0.40264623 0.66311104 0.79070204
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
0.61602163 0.22582393 0.55858602
0.07982486 0.01367439 0.61904742
0.76888650 0.85686630 0.69493076
0.14943915 0.26879583 0.67489051
0.12587241 0.61097445 0.66342278
0.73883826 0.53416470 0.76246567
0.49009879 0.61858466 0.79848546
0.39507298 0.66251024 0.74936342
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93593721 0.84721250 14.24886866
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35989416 3.37062363 12.56705244
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28263573 5.73662784 14.51839850
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37837708 8.15269768 12.64079856
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93092358 1.19302536 14.45206677
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16555287 3.44467851 12.55411427
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99793420 6.39845825 15.23037061
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19913599 8.35284348 12.75562395
9.41303816 3.76948456 15.24563679
5.27784381 2.07624087 15.18894321
5.60110305 4.94431250 16.28592535
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93229936 1.81521334 12.92846213
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50594943 4.24238723 13.94713256
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92894486 3.96590735 12.03225122
2.59656749 0.68791265 8.34403531
1.45947200 0.69494463 14.91977299
0.12807350 1.41328918 7.87154726
8.72444147 2.25564793 15.43056951
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.76782394 6.71061852 13.28547865
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66047856 9.19961388 13.84955885
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82768247 8.38035998 12.16850286
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01325717 5.24048994 15.91982146
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65029730 1.95975338 13.02681153
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99184198 4.17885085 13.72408441
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87352123 4.24650800 12.04930189
7.38561409 0.95345375 8.42687629
6.50829944 0.95087053 15.24378741
4.94423299 1.81539030 7.91366344
3.82116610 1.43583393 15.50354697
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.20444060 7.01023687 13.70200382
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64095739 9.54095750 13.90865564
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74935170 8.83462614 12.16141294
7.55531834 6.06459417 8.42569670
6.57807647 5.60619933 15.15710757
5.06043722 6.64360761 7.82687232
4.18056702 5.69381695 15.92255524
5.49796800 3.31957966 16.18601590
5.26999428 2.58602413 13.61618308
8.07537124 7.57679677 16.36469437
1.18992140 3.56050018 15.76478364
1.79071895 6.30633974 14.83227037
6.22762356 5.14153237 17.80181948
3.92351371 6.46156617 18.52431437
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
6.00271189 2.20050064 13.08637453
0.77783898 0.13324763 14.50284486
7.49227610 8.34957942 16.28061547
1.45618290 2.61923258 15.81111890
1.22654104 5.95353055 15.54245659
7.19947643 5.20507177 17.86280173
4.77567944 6.02768687 18.70666184
3.84971754 6.45571178 17.55584641
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1350
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) : 0.4235998E+04 (-0.2386727E+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 = 46041.26310510
-Hartree energ DENC = -76144.69911178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14487899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01861878
eigenvalues EBANDS = -1933.78916543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.99824206 eV
energy without entropy = 4235.97962328 energy(sigma->0) = 4235.99203580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666161E+04 (-0.4566694E+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 = 46041.26310510
-Hartree energ DENC = -76144.69911178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14487899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02400039
eigenvalues EBANDS = -6599.95590343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.16311433 eV
energy without entropy = -430.18711472 energy(sigma->0) = -430.17111446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129245E+03 (-0.5107120E+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 = 46041.26310510
-Hartree energ DENC = -76144.69911178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14487899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01317980
eigenvalues EBANDS = -7112.86961362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.08764511 eV
energy without entropy = -943.10082491 energy(sigma->0) = -943.09203838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223312E+02 (-0.1218719E+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 = 46041.26310510
-Hartree energ DENC = -76144.69911178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14487899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01295714
eigenvalues EBANDS = -7125.10251249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32076664 eV
energy without entropy = -955.33372378 energy(sigma->0) = -955.32508569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4023706E+00 (-0.4018425E+00)
number of electron 559.9999808 magnetization
augmentation part 51.8950492 magnetization
Broyden mixing:
rms(total) = 0.81258E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -76144.69911178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14487899
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01290882
eigenvalues EBANDS = -7125.50483477
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.72313725 eV
energy without entropy = -955.73604607 energy(sigma->0) = -955.72744019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081081E+03 (-0.4705657E+02)
number of electron 559.9999846 magnetization
augmentation part 42.2555139 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77447.09625163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08933895
PAW double counting = 45916.32259312 -45519.69930540
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5775.22331252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61506556 eV
energy without entropy = -847.62666139 energy(sigma->0) = -847.61893084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4625423E+00 (-0.1450043E+01)
number of electron 559.9999848 magnetization
augmentation part 41.5727175 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
1.2783 1.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77653.70560230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25766590
PAW double counting = 65599.58522373 -65202.64301128
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.63867124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15252325 eV
energy without entropy = -847.16411911 energy(sigma->0) = -847.15638854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3327992E+00 (-0.9703929E-01)
number of electron 559.9999847 magnetization
augmentation part 41.7875038 magnetization
Broyden mixing:
rms(total) = 0.59371E+00 rms(broyden)= 0.59370E+00
rms(prec ) = 0.61095E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0861 1.0861 2.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77748.43780099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.19665872
PAW double counting = 75621.19121724 -75224.30656386
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.45510712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81972406 eV
energy without entropy = -846.83131992 energy(sigma->0) = -846.82358934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4531252E-01 (-0.4083899E-01)
number of electron 559.9999848 magnetization
augmentation part 41.7119096 magnetization
Broyden mixing:
rms(total) = 0.85474E-01 rms(broyden)= 0.85428E-01
rms(prec ) = 0.95998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5212 1.0378 1.0378 1.4085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77870.65047537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10374493
PAW double counting = 83458.49001387 -83062.18536249
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.52420443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77441154 eV
energy without entropy = -846.78600740 energy(sigma->0) = -846.77827682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6787097E-02 (-0.7543314E-02)
number of electron 559.9999848 magnetization
augmentation part 41.6682518 magnetization
Broyden mixing:
rms(total) = 0.60088E-01 rms(broyden)= 0.60059E-01
rms(prec ) = 0.68122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.5536 1.6507 1.0261 1.0261 0.6392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77893.42441007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66657201
PAW double counting = 83038.46600091 -82642.12534411
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.35588933
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78119863 eV
energy without entropy = -846.79279449 energy(sigma->0) = -846.78506392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.8237478E-04 (-0.6718477E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6820423 magnetization
Broyden mixing:
rms(total) = 0.34735E-01 rms(broyden)= 0.34732E-01
rms(prec ) = 0.43364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4678
2.5108 2.2056 1.0356 1.0356 1.0096 1.0096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77903.28025410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76204580
PAW double counting = 82833.78455056 -82437.36508489
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.67424558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78111626 eV
energy without entropy = -846.79271212 energy(sigma->0) = -846.78498155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1343019E-02 (-0.7082430E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6822713 magnetization
Broyden mixing:
rms(total) = 0.12041E-01 rms(broyden)= 0.12029E-01
rms(prec ) = 0.21089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
2.9273 2.5229 1.1417 1.1417 0.9019 0.9166 0.9166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77919.54394717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.90256515
PAW double counting = 82511.96353310 -82115.47939957
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.61708274
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78245928 eV
energy without entropy = -846.79405514 energy(sigma->0) = -846.78632457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3552897E-02 (-0.4459233E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6875526 magnetization
Broyden mixing:
rms(total) = 0.13662E-01 rms(broyden)= 0.13656E-01
rms(prec ) = 0.17784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.1127 2.5430 1.1293 1.1293 1.1424 1.1424 0.8984 0.8984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77931.77964625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97031518
PAW double counting = 82402.00315758 -82005.46801432
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.50369632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78601218 eV
energy without entropy = -846.79760804 energy(sigma->0) = -846.78987746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4308285E-02 (-0.3071435E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6876752 magnetization
Broyden mixing:
rms(total) = 0.96185E-02 rms(broyden)= 0.96101E-02
rms(prec ) = 0.12441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5719
3.4327 2.4842 2.0077 1.1274 1.1274 1.0383 0.9119 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77938.89743230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99424251
PAW double counting = 82448.87687862 -82052.33881835
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.41706288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79032046 eV
energy without entropy = -846.80191632 energy(sigma->0) = -846.79418575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4594461E-02 (-0.1103892E-03)
number of electron 559.9999848 magnetization
augmentation part 41.6851118 magnetization
Broyden mixing:
rms(total) = 0.34246E-02 rms(broyden)= 0.34186E-02
rms(prec ) = 0.55160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6969
4.7240 2.7447 2.4999 1.0876 1.0876 1.0678 1.0678 0.9056 0.9056 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77946.56220739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02951272
PAW double counting = 82537.71330311 -82141.18362345
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.78377185
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79491492 eV
energy without entropy = -846.80651078 energy(sigma->0) = -846.79878021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2619651E-02 (-0.4637834E-04)
number of electron 559.9999848 magnetization
augmentation part 41.6839919 magnetization
Broyden mixing:
rms(total) = 0.37455E-02 rms(broyden)= 0.37441E-02
rms(prec ) = 0.44328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7176
5.3182 2.8334 2.4723 1.0463 1.0463 1.2483 1.0105 1.0105 1.1054 0.9281
0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77951.18955308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03497686
PAW double counting = 82567.44625469 -82170.92097763
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.16010737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79753457 eV
energy without entropy = -846.80913044 energy(sigma->0) = -846.80139986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1101712E-02 (-0.2319655E-04)
number of electron 559.9999848 magnetization
augmentation part 41.6839700 magnetization
Broyden mixing:
rms(total) = 0.26150E-02 rms(broyden)= 0.26131E-02
rms(prec ) = 0.30782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6966
5.5995 2.8171 2.4610 1.3808 1.0200 1.0200 1.1518 1.1518 1.0451 1.0451
0.8337 0.8337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77952.40639284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02963168
PAW double counting = 82550.97954437 -82154.45527366
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.93801779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79863629 eV
energy without entropy = -846.81023215 energy(sigma->0) = -846.80250157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6476320E-03 (-0.3165615E-05)
number of electron 559.9999848 magnetization
augmentation part 41.6843142 magnetization
Broyden mixing:
rms(total) = 0.14435E-02 rms(broyden)= 0.14432E-02
rms(prec ) = 0.18290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8440
6.7076 3.1209 2.4927 2.4927 0.9721 0.9721 1.1830 1.1830 1.0228 1.0228
0.9629 0.9629 0.8767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77953.04075045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02630297
PAW double counting = 82540.24754819 -82143.72343201
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.30082457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79928392 eV
energy without entropy = -846.81087978 energy(sigma->0) = -846.80314920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5915694E-03 (-0.4221460E-05)
number of electron 559.9999848 magnetization
augmentation part 41.6846465 magnetization
Broyden mixing:
rms(total) = 0.70412E-03 rms(broyden)= 0.70328E-03
rms(prec ) = 0.87051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8449
7.0577 3.3916 2.5950 2.4774 0.9876 0.9876 1.1800 1.1800 1.0222 1.0222
1.0985 1.0985 0.8652 0.8652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77953.79920073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02362743
PAW double counting = 82533.23280436 -82136.70950055
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.53947794
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79987549 eV
energy without entropy = -846.81147135 energy(sigma->0) = -846.80374077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1101944E-03 (-0.3324964E-05)
number of electron 559.9999848 magnetization
augmentation part 41.6844054 magnetization
Broyden mixing:
rms(total) = 0.69053E-03 rms(broyden)= 0.68939E-03
rms(prec ) = 0.77330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8138
7.3309 3.5753 2.8045 2.4804 1.2262 1.2262 0.9808 0.9808 1.2333 0.9171
0.9171 1.0062 1.0062 0.8391 0.6833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77953.98380468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02612162
PAW double counting = 82534.91699034 -82138.39381939
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.35734552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79998568 eV
energy without entropy = -846.81158154 energy(sigma->0) = -846.80385097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4355406E-04 (-0.3285862E-06)
number of electron 559.9999848 magnetization
augmentation part 41.6845258 magnetization
Broyden mixing:
rms(total) = 0.58842E-03 rms(broyden)= 0.58839E-03
rms(prec ) = 0.63786E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
7.4068 3.7861 2.8157 2.4512 1.7650 0.9719 0.9719 1.1998 1.1998 0.9645
0.9645 1.0539 1.0539 0.8543 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77954.04895309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02620290
PAW double counting = 82533.89641243 -82137.37216856
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.29339487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80002923 eV
energy without entropy = -846.81162510 energy(sigma->0) = -846.80389452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2246298E-04 (-0.2361554E-06)
number of electron 559.9999848 magnetization
augmentation part 41.6845630 magnetization
Broyden mixing:
rms(total) = 0.26064E-03 rms(broyden)= 0.26050E-03
rms(prec ) = 0.29613E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8850
7.6888 4.5773 2.9341 2.4943 2.2577 0.9846 0.9846 1.1485 1.1485 0.9783
0.9783 1.1088 1.0344 1.0344 1.0026 0.8448 0.8448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77954.10091182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02675248
PAW double counting = 82536.31716595 -82139.79229581
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.24263445
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80005170 eV
energy without entropy = -846.81164756 energy(sigma->0) = -846.80391699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9371426E-05 (-0.1546826E-06)
number of electron 559.9999848 magnetization
augmentation part 41.6845630 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46041.26310510
-Hartree energ DENC = -77954.16263388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02759200
PAW double counting = 82536.95150668 -82140.42638456
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.18201326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80006107 eV
energy without entropy = -846.81165693 energy(sigma->0) = -846.80392636
--------------------------------------------------------------------------------------------------------
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 -90.3471 2 -90.3210 3 -90.2433 4 -89.9578 5 -90.1226
6 -90.2333 7 -90.4584 8 -90.2122 9 -90.2624 10 -90.2779
11 -89.9299 12 -90.4893 13 -90.2204 14 -90.3963 15 -90.4809
16 -90.3034 17 -91.2379 18 -89.9714 19 -90.4288 20 -90.2050
21 -90.5184 22 -90.2684 23 -90.1930 24 -90.7464 25 -89.9501
26 -90.6054 27 -90.1986 28 -91.2348 29 -90.8523 30 -90.6474
31 -90.6270 32 -75.4413 33 -76.3706 34 -76.1686 35 -76.0508
36 -76.4546 37 -76.1641 38 -76.1600 39 -75.9708 40 -76.0687
41 -76.2850 42 -76.0782 43 -75.7714 44 -76.2233 45 -76.3613
46 -76.2265 47 -76.8197 48 -75.4698 49 -76.0229 50 -76.1193
51 -76.1848 52 -76.4219 53 -76.2316 54 -76.1758 55 -76.2247
56 -76.0563 57 -76.3598 58 -76.0577 59 -76.3785 60 -76.1469
61 -76.0969 62 -76.6032 63 -75.4701 64 -76.5341 65 -76.1502
66 -76.9797 67 -76.5064 68 -76.4593 69 -76.1348 70 -76.6750
71 -76.0800 72 -76.4203 73 -76.0644 74 -76.5939 75 -76.2979
76 -76.8199 77 -76.3126 78 -76.3826 79 -75.4949 80 -76.1416
81 -76.1044 82 -76.5748 83 -76.4884 84 -76.2701 85 -76.1780
86 -76.9990 87 -76.0554 88 -76.5837 89 -76.0464 90 -76.5346
91 -76.2039 92 -76.3523 93 -76.2119 94 -76.4090 95 -76.5752
96 -76.5588 97 -76.4070 98 -76.4017 99 -76.0435 100 -76.4037
101 -74.4655 102 -38.9288 103 -40.6615 104 -38.9644 105 -40.6147
106 -38.9421 107 -40.7087 108 -38.9698 109 -40.6876 110 -40.5013
111 -40.3731 112 -40.6449 113 -40.2724 114 -40.1253 115 -40.6155
116 -38.5391 117 -38.5991
E-fermi : -1.0664 XC(G=0): -6.1411 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.2348 2.00005
281 2.5033 -0.00000
282 3.1284 -0.00000
283 3.6132 -0.00000
284 4.0195 -0.00000
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286 4.4692 0.00000
287 4.5027 0.00000
288 4.5423 0.00000
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290 4.8266 0.00000
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295 5.2265 0.00000
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297 5.3199 0.00000
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299 5.4500 0.00000
300 5.5070 0.00000
301 5.5972 0.00000
302 5.6162 0.00000
303 5.7076 0.00000
304 5.7379 0.00000
305 5.8490 0.00000
306 5.8897 0.00000
307 5.9340 0.00000
308 6.0114 0.00000
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310 6.1028 0.00000
311 6.1882 0.00000
312 6.2104 0.00000
313 6.2236 0.00000
314 6.2359 0.00000
315 6.3076 0.00000
316 6.3317 0.00000
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324 6.5987 0.00000
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336 6.9225 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 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -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 0.199 0.018 0.075 -0.081 -0.008 -0.033
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0.018 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -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 -1.964 -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 57639.21568 57577.54309-69175.68411 -74.98018 429.63291 -170.89776
Hartree 67563.24659 67261.99869-56870.95984 -2.05906 464.44553 -111.43502
E(xc) -2611.08195 -2609.69200 -2611.19478 0.63177 -0.12135 -0.47878
Local ************************118141.01395 86.56724 -913.83423 248.25331
n-local -800.48476 -794.72622 -781.80710 -10.61678 -4.98693 1.10652
augment 335.25800 332.09544 329.92667 0.63433 1.78315 2.00181
Kinetic 10529.59735 10479.23828 10444.19646 7.84359 27.43700 28.36993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3775428 -23.0614793 -40.9115712 8.0208978 4.3560766 -3.0799956
in kB -12.5160299 -16.6098376 -29.4662170 5.7769846 3.1374278 -2.2183411
external PRESSURE = -19.5306948 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
-----------------------------------------------------------------------------------------------
0.466E+01 0.111E+02 0.734E+02 -.417E+01 -.103E+02 -.733E+02 -.459E+00 -.755E+00 -.217E-01 -.509E-04 -.105E-03 -.274E-03
0.241E+01 0.781E+01 0.231E+03 -.256E+01 -.760E+01 -.231E+03 0.755E-01 -.262E+00 -.300E+00 0.960E-05 -.252E-04 0.184E-03
0.467E+02 0.566E+02 -.454E+03 -.463E+02 -.578E+02 0.454E+03 -.399E+00 0.112E+01 -.128E+00 0.830E-04 -.237E-03 0.428E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.551E-04 -.217E-04 0.187E-03
0.167E+02 -.109E+01 -.776E+02 -.139E+02 0.235E+01 0.781E+02 -.272E+01 -.736E+00 -.102E+01 -.715E-04 -.328E-05 -.413E-03
0.818E+01 0.271E+00 0.375E+03 -.800E+01 -.891E-01 -.375E+03 -.184E+00 -.171E+00 0.301E+00 -.224E-04 -.632E-04 0.472E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.205E+02 0.174E-03 -.344E-03 0.724E-04
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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 0.102E-05 -.614E-04 -.321E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.313E-04 -.388E-04 -.980E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.233E-04 -.389E-04 -.291E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.312E-04 0.795E-04 -.167E-03
-.333E+02 0.386E+02 -.272E+02 0.390E+02 -.416E+02 0.227E+02 -.575E+01 0.297E+01 0.439E+01 0.416E-04 -.610E-04 -.263E-04
0.450E+02 0.551E+02 -.966E+02 -.508E+02 -.598E+02 0.933E+02 0.580E+01 0.469E+01 0.329E+01 -.886E-05 -.972E-04 0.409E-04
0.462E+02 -.764E+02 -.146E+03 -.511E+02 0.831E+02 0.146E+03 0.490E+01 -.669E+01 0.453E+00 -.103E-03 -.374E-04 0.148E-03
-.243E+02 0.749E+02 -.163E+03 0.267E+02 -.827E+02 0.163E+03 -.240E+01 0.778E+01 -.506E+00 0.430E-04 0.250E-04 0.258E-03
0.376E+02 -.465E+00 -.194E+03 -.423E+02 -.242E+01 0.200E+03 0.496E+01 0.284E+01 -.600E+01 0.234E-04 0.535E-04 0.283E-03
-.918E+02 -.475E+01 -.156E+03 0.997E+02 0.540E+01 0.157E+03 -.813E+01 -.548E+00 -.795E+00 -.615E-04 0.523E-04 0.190E-03
-.530E+02 0.188E+02 -.142E+03 0.603E+02 -.224E+02 0.144E+03 -.722E+01 0.365E+01 -.181E+01 -.124E-03 0.494E-04 0.162E-03
0.292E+02 -.292E+02 -.683E+02 -.303E+02 0.293E+02 0.599E+02 0.912E+00 -.808E-01 0.826E+01 -.773E-04 0.726E-04 0.305E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.319E+02 0.102E+03 0.330E-12 0.266E-12 0.425E-11 0.135E+03 0.320E+02 -.102E+03 -.544E-03 0.129E-02 0.230E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.029939 0.083461 0.026696
3.63426 1.19171 7.19257 -0.076276 -0.055335 -0.094286
2.93594 0.84721 14.24887 -0.022496 0.016206 0.013167
0.97123 3.85722 3.50329 -0.011433 -0.027624 -0.041643
0.90298 3.70573 10.83359 -0.004881 0.527101 -0.525320
3.41744 3.59745 5.35298 -0.004410 0.010419 -0.097502
3.35989 3.37062 12.56705 0.007115 0.003769 0.013693
1.24822 6.13428 8.94548 -0.099690 -0.198433 0.206210
3.69168 6.06675 7.18110 -0.035431 0.006059 0.020137
3.28264 5.73663 14.51840 -0.019628 0.100905 0.029254
1.09875 8.71490 3.43082 -0.002002 -0.012113 -0.056683
0.85291 8.51974 10.85694 0.519475 -0.281947 0.045117
3.49687 8.47842 5.34982 -0.013378 -0.034719 -0.102033
3.37838 8.15270 12.64080 0.018529 -0.054317 0.016540
6.08082 1.67149 9.05690 0.017576 -0.051994 -0.230457
8.46497 0.94761 7.21716 0.066028 -0.031029 -0.131683
7.93092 1.19303 14.45207 -0.016852 -0.026072 -0.051559
5.80672 3.57953 3.47663 0.043374 -0.015612 -0.030197
5.83939 4.12208 10.79654 -0.281004 0.856491 -0.249105
8.24510 3.37049 5.37307 0.016887 0.061548 -0.101381
8.16555 3.44468 12.55411 0.007642 -0.023290 0.003532
6.15272 6.59847 9.01979 -0.058780 -0.079651 0.097369
8.52731 5.87548 7.14392 0.061467 0.015019 0.004952
7.99793 6.39846 15.23037 0.050785 -0.055366 -0.121463
5.87792 8.45681 3.45466 0.041717 -0.007183 -0.020419
5.74215 8.99612 10.84903 0.341259 -0.643921 0.539856
8.34349 8.26946 5.30158 -0.000972 0.011129 -0.124492
8.19914 8.35284 12.75562 -0.001956 -0.043295 -0.016100
9.41304 3.76948 15.24564 0.035558 0.019861 0.053637
5.27784 2.07624 15.18894 -0.036138 -0.082041 -0.056464
5.60110 4.94431 16.28593 0.154238 -0.036769 -0.122602
0.68906 0.15158 2.41805 -0.010511 -0.018802 0.026468
0.78567 0.28331 10.26951 -0.098198 -0.031466 0.019998
2.92915 2.34931 6.28508 0.005181 0.003202 0.043770
2.93230 1.81521 12.92846 -0.066870 -0.053853 -0.032995
1.49618 2.62137 2.51760 0.004436 0.040168 0.016880
1.51343 2.69829 9.71899 -0.027583 -0.155594 -0.054723
4.06631 4.77389 6.27283 0.021640 -0.067211 -0.000973
3.50595 4.24239 13.94713 -0.033013 -0.084246 -0.123900
4.52441 3.01355 4.30959 0.028697 -0.022272 0.020846
4.36128 3.65678 11.25752 -0.495511 -0.649770 1.217807
2.16173 4.24702 4.55125 -0.035996 0.020245 0.027869
1.92894 3.96591 12.03225 -0.015504 0.001931 -0.039786
2.59657 0.68791 8.34404 0.014719 -0.004041 -0.002352
1.45947 0.69494 14.91977 -0.025200 -0.021805 -0.039423
0.12807 1.41329 7.87155 -0.025816 0.025658 -0.006969
8.72444 2.25565 15.43057 0.020038 0.033555 0.027893
0.48642 5.07362 2.56712 -0.004455 -0.018717 0.030467
0.68239 5.13945 10.10047 -0.273816 0.148676 -0.445461
2.99592 7.23511 6.28094 -0.014159 0.044769 0.001166
3.76782 6.71062 13.28548 0.015778 0.049724 -0.076366
1.60715 7.43449 2.49554 0.003304 0.004331 0.027998
1.39514 7.58721 9.65202 -0.051541 0.126772 0.002063
4.10124 9.67208 6.28252 0.020156 -0.021736 0.032876
3.66048 9.19961 13.84956 -0.011166 0.022647 -0.014873
4.63566 7.89038 4.34491 0.009813 0.003181 0.040470
4.27747 8.48321 11.32740 0.152432 -0.105797 0.010780
2.26703 9.11407 4.49902 -0.012978 0.024684 0.041648
1.82768 8.38036 12.16850 -0.029225 -0.080720 -0.042165
2.69151 5.62938 8.39388 0.059910 0.018554 -0.059092
0.27148 6.26216 7.65740 -0.009858 0.060179 -0.070201
9.01326 5.24049 15.91982 -0.036068 0.057324 -0.018040
5.42859 9.62889 2.44543 0.011597 -0.014181 0.019555
5.59987 0.78541 10.34024 0.069552 -0.053391 0.246051
7.95691 1.90265 6.00586 -0.025691 0.019604 0.049734
7.65030 1.95975 13.02681 0.030656 0.022504 0.039869
6.33020 2.31104 2.53359 -0.014725 0.026412 0.014673
6.41125 3.16724 9.60722 0.081605 -0.050711 0.202266
8.55761 4.33848 6.64003 -0.012089 -0.084972 -0.024230
8.99184 4.17885 13.72408 0.052622 0.007528 -0.013649
9.49345 3.21236 4.35201 0.046285 -0.033043 0.010922
9.21417 3.18482 11.40914 1.112617 -0.316381 -1.734933
6.97112 3.95283 4.55476 -0.038368 0.012912 0.023283
6.87352 4.24651 12.04930 0.006395 0.021144 0.004465
7.38561 0.95345 8.42688 -0.091665 0.026997 0.089629
6.50830 0.95087 15.24379 -0.059298 -0.034439 -0.055936
4.94423 1.81539 7.91366 0.080179 0.017281 0.095799
3.82117 1.43583 15.50355 0.116076 0.082615 -0.072297
5.39188 4.76836 2.47371 -0.006875 -0.005796 -0.001678
5.71996 5.64559 10.25988 -0.199138 0.058914 -0.329967
8.04192 6.78240 5.88734 -0.032875 0.036849 0.012655
8.20444 7.01024 13.70200 0.077646 -0.044756 0.115986
6.37031 7.17392 2.51569 0.011597 0.020997 0.020577
6.31022 8.09821 9.62411 -0.005427 0.125040 -0.044147
8.65981 9.20799 6.59356 0.012761 -0.018617 0.031545
8.64096 9.54096 13.90866 0.032044 0.057826 0.002381
9.59077 8.13619 4.28109 0.058140 -0.028080 0.028307
9.11864 8.07752 11.38299 -0.648164 0.498211 1.593035
7.07350 8.86620 4.48648 -0.047867 0.038919 0.008693
6.74935 8.83463 12.16141 0.057913 -0.001497 0.039982
7.55532 6.06459 8.42570 -0.024366 -0.007373 0.005283
6.57808 5.60620 15.15711 0.064130 -0.135299 -0.139438
5.06044 6.64361 7.82687 0.012710 0.021637 -0.036521
4.18057 5.69382 15.92256 -0.083933 0.043569 -0.005920
5.49797 3.31958 16.18602 0.187909 0.026848 -0.083767
5.26999 2.58602 13.61618 -0.032847 -0.148144 0.003397
8.07537 7.57680 16.36469 -0.028251 -0.095854 -0.052405
1.18992 3.56050 15.76478 0.031652 -0.017661 -0.023982
1.79072 6.30634 14.83227 0.014766 0.044369 0.056244
6.22762 5.14153 17.80182 -0.213706 0.291211 -0.195004
3.92351 6.46157 18.52431 -0.356987 0.288784 0.686625
0.99677 1.09538 2.51430 0.003564 -0.015728 -0.014877
1.93781 2.90544 1.70088 0.007763 -0.015718 -0.007238
0.92650 5.96792 2.56807 0.010475 0.010944 -0.013039
2.03831 7.68318 1.66149 0.000753 -0.016550 0.001272
5.76374 0.82128 2.53251 0.003574 -0.014919 -0.029474
6.70644 2.57656 1.67841 0.000243 -0.012038 0.000085
5.76637 5.69054 2.53888 0.013902 0.018074 -0.013136
6.75992 7.42664 1.66255 0.004016 -0.020167 0.001480
6.00271 2.20050 13.08637 0.007767 -0.030676 -0.068444
0.77784 0.13325 14.50284 -0.047387 -0.026456 -0.004263
7.49228 8.34958 16.28062 -0.002927 -0.014344 -0.006767
1.45618 2.61923 15.81112 0.019410 -0.012916 0.000913
1.22654 5.95353 15.54246 0.166057 -0.052744 0.152289
7.19948 5.20507 17.86280 -0.176503 0.105843 0.001942
4.77568 6.02769 18.70666 0.044651 0.061475 0.007843
3.84972 6.45571 17.55585 -0.106834 0.035118 -0.054126
-----------------------------------------------------------------------------------
total drift: 0.031769 0.084861 -0.002259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8000610693 eV
energy without entropy= -846.8116569321 energy(sigma->0) = -846.80392636
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.963 0.490 2.073
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.512 2.109
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.108
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.959 0.476 2.059
30 0.629 0.981 0.497 2.107
31 0.623 0.964 0.485 2.071
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 2.980 0.006 4.222
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 1.236 3.003 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.248
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 2.961 0.006 4.203
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.005 4.225
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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.194
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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.245 2.969 0.008 4.222
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 2.974 0.005 4.208
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 2.951 0.005 4.189
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 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.233
93 1.231 3.007 0.005 4.242
94 1.236 2.973 0.006 4.214
95 1.234 2.998 0.005 4.237
96 1.245 2.984 0.010 4.239
97 1.243 2.955 0.011 4.208
98 1.246 2.959 0.011 4.215
99 1.240 2.968 0.010 4.218
100 1.240 2.960 0.010 4.210
101 1.247 2.949 0.015 4.211
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.162
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.13 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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): 1063.834
User time (sec): 875.262
System time (sec): 188.572
Elapsed time (sec): 1064.732
Maximum memory used (kb): 947708.
Average memory used (kb): N/A
Minor page faults: 311350
Major page faults: 0
Voluntary context switches: 22867