./iterations/neb0_image03_iter63_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 17:38:48
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
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 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 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- 55 1.62 57 1.62 51 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 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 0.655 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- 82 1.64 90 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 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 0.508 0.694- 92 1.63 95 1.63 94 1.64 100 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 0.299 0.186 0.551- 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 0.359 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 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.636- 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 1.67
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 0.388 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 0.375 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 0.857 0.519- 14 1.63 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 1.66 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 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 30 1.62 3 1.65
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 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.677 0.572 0.645- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.64 10 1.67
95 0.568 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.262 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 0.98 10 1.63
100 0.636 0.536 0.758- 115 0.97 31 1.65
101 0.401 0.659 0.793- 117 0.96 116 0.98
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 0.078 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 0.131 0.610 0.665- 99 0.98
115 0.735 0.539 0.762- 100 0.97
116 0.494 0.623 0.800- 101 0.98
117 0.396 0.659 0.752- 101 0.96
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
0.300455070 0.087028390 0.608047600
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344153550 0.345088130 0.536148610
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336133030 0.589668000 0.619030030
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346582400 0.836813770 0.539442130
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813847220 0.122878510 0.617013460
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838256820 0.353993320 0.535958170
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821361020 0.655411720 0.649576470
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841849010 0.856974580 0.544557400
0.966457900 0.387172350 0.650929040
0.541945860 0.212825880 0.647931950
0.574759400 0.508108630 0.693543750
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299268880 0.185593680 0.551433510
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358640500 0.435981980 0.594648060
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197920450 0.407074000 0.513350000
0.266469850 0.070596270 0.356161400
0.148837860 0.070917620 0.636440350
0.013143400 0.145037230 0.335993460
0.895206980 0.232072250 0.658866120
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387589860 0.688796310 0.566513800
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375080100 0.944434760 0.590962430
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187417750 0.857273220 0.519209270
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925402930 0.537997100 0.679547070
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785328910 0.201914180 0.556302080
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924103710 0.428983040 0.585761240
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705439860 0.436234830 0.514380310
0.757940430 0.097847130 0.359697430
0.667481410 0.096932560 0.650318950
0.507396410 0.186302410 0.337791170
0.392044500 0.148335000 0.661272150
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.844404070 0.719681100 0.585027830
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886890240 0.979775220 0.593692030
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692972070 0.906670670 0.519270160
0.775356140 0.622372230 0.359647080
0.676902330 0.572137290 0.645281870
0.519321740 0.681792840 0.334086530
0.428943920 0.585480370 0.678915470
0.567666370 0.340811060 0.690114450
0.539688880 0.262392570 0.580570420
0.827976520 0.775865380 0.698169140
0.122979010 0.365225850 0.672582930
0.183702340 0.649183210 0.633934520
0.635946690 0.535576340 0.758012920
0.401090240 0.658923250 0.792769390
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
0.616000260 0.224848960 0.557979040
0.078408650 0.013147870 0.618944010
0.769337390 0.856147210 0.694883180
0.149764270 0.268486220 0.674757600
0.131235640 0.609668600 0.665361920
0.735486580 0.538557180 0.761828420
0.493594760 0.622651130 0.800191150
0.396019650 0.659106950 0.751763900
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
0.30045507 0.08702839 0.60804760
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34415355 0.34508813 0.53614861
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33613303 0.58966800 0.61903003
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34658240 0.83681377 0.53944213
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81384722 0.12287851 0.61701346
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83825682 0.35399332 0.53595817
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82136102 0.65541172 0.64957647
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84184901 0.85697458 0.54455740
0.96645790 0.38717235 0.65092904
0.54194586 0.21282588 0.64793195
0.57475940 0.50810863 0.69354375
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29926888 0.18559368 0.55143351
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35864050 0.43598198 0.59464806
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19792045 0.40707400 0.51335000
0.26646985 0.07059627 0.35616140
0.14883786 0.07091762 0.63644035
0.01314340 0.14503723 0.33599346
0.89520698 0.23207225 0.65886612
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38758986 0.68879631 0.56651380
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37508010 0.94443476 0.59096243
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18741775 0.85727322 0.51920927
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92540293 0.53799710 0.67954707
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78532891 0.20191418 0.55630208
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92410371 0.42898304 0.58576124
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70543986 0.43623483 0.51438031
0.75794043 0.09784713 0.35969743
0.66748141 0.09693256 0.65031895
0.50739641 0.18630241 0.33779117
0.39204450 0.14833500 0.66127215
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84440407 0.71968110 0.58502783
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88689024 0.97977522 0.59369203
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69297207 0.90667067 0.51927016
0.77535614 0.62237223 0.35964708
0.67690233 0.57213729 0.64528187
0.51932174 0.68179284 0.33408653
0.42894392 0.58548037 0.67891547
0.56766637 0.34081106 0.69011445
0.53968888 0.26239257 0.58057042
0.82797652 0.77586538 0.69816914
0.12297901 0.36522585 0.67258293
0.18370234 0.64918321 0.63393452
0.63594669 0.53557634 0.75801292
0.40109024 0.65892325 0.79276939
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
0.61600026 0.22484896 0.55797904
0.07840865 0.01314787 0.61894401
0.76933739 0.85614721 0.69488318
0.14976427 0.26848622 0.67475760
0.13123564 0.60966860 0.66536192
0.73548658 0.53855718 0.76182842
0.49359476 0.62265113 0.80019115
0.39601965 0.65910695 0.75176390
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92773035 0.84803248 14.24514460
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35354232 3.36264917 12.56071807
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27538781 5.74591369 14.50243745
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37720981 8.15418116 12.63787760
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93038774 1.19736752 14.45519390
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16824270 3.44942419 12.55625650
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00360461 6.38654153 15.21806967
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20324615 8.35063454 12.75771651
9.41747504 3.77273127 15.24975725
5.28089388 2.07384348 15.17954239
5.60063952 4.95117309 16.24812104
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.91617173 1.80848421 12.91880781
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49470780 4.24834793 13.93122446
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92860020 3.96665932 12.02659953
2.59656749 0.68791265 8.34403531
1.45032374 0.69104398 14.91032086
0.12807350 1.41328918 7.87154726
8.72318328 2.26138627 15.43570462
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77679962 6.71185166 13.27210402
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65490052 9.20287452 13.84487870
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82625853 8.35354458 12.16386863
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01742228 5.24241590 15.92021130
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65249620 1.96751638 13.03286711
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00476226 4.18014802 13.72302689
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87403174 4.25081178 12.05073730
7.38561409 0.95345375 8.42687629
6.50415245 0.94454188 15.23546426
4.94423299 1.81539030 7.91366344
3.82020706 1.44542371 15.49207232
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22814347 7.01280294 13.70584479
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64214230 9.54724327 13.90882690
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75254160 8.83488914 12.16529514
7.55531834 6.06459417 8.42569670
6.59595291 5.57508884 15.11745716
5.06043722 6.64360761 7.82687232
4.17976682 5.70510808 15.90541438
5.53152276 3.32097203 16.16778050
5.25890115 2.55683717 13.60141802
8.06806816 7.56028054 16.35648320
1.19834683 3.55887755 15.75705766
1.79005439 6.32584894 14.85161508
6.19686805 5.21882724 17.75848413
3.90835165 6.42075900 18.57274758
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
6.00250365 2.19100022 13.07215440
0.76403898 0.12811705 14.50042220
7.49666972 8.34257238 16.27950078
1.45935097 2.61621564 15.80800513
1.27880207 5.94080593 15.58788615
7.16681659 5.24787350 17.84787244
4.80974529 6.06731186 18.74662220
3.85894220 6.42254904 17.61208408
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1352
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) : 0.4236601E+04 (-0.2386811E+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 = 46177.92601360
-Hartree energ DENC = -76280.36800739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18832740
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01641265
eigenvalues EBANDS = -1934.22194446
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.60071822 eV
energy without entropy = 4236.58430556 energy(sigma->0) = 4236.59524733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667906E+04 (-0.4568612E+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 = 46177.92601360
-Hartree energ DENC = -76280.36800739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18832740
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02149214
eigenvalues EBANDS = -6602.13276551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.30502335 eV
energy without entropy = -431.32651549 energy(sigma->0) = -431.31218740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5119402E+03 (-0.5097527E+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 = 46177.92601360
-Hartree energ DENC = -76280.36800739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18832740
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01303754
eigenvalues EBANDS = -7114.06449878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.24521122 eV
energy without entropy = -943.25824876 energy(sigma->0) = -943.24955707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215746E+02 (-0.1211224E+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 = 46177.92601360
-Hartree energ DENC = -76280.36800739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18832740
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01284346
eigenvalues EBANDS = -7126.22176814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40267466 eV
energy without entropy = -955.41551812 energy(sigma->0) = -955.40695581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988788E+00 (-0.3983453E+00)
number of electron 559.9999840 magnetization
augmentation part 51.8933926 magnetization
Broyden mixing:
rms(total) = 0.81279E+01 rms(broyden)= 0.81223E+01
rms(prec ) = 0.84393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -76280.36800739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18832740
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01280084
eigenvalues EBANDS = -7126.62060432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.80155345 eV
energy without entropy = -955.81435430 energy(sigma->0) = -955.80582040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080764E+03 (-0.4704320E+02)
number of electron 559.9999870 magnetization
augmentation part 42.2578055 magnetization
Broyden mixing:
rms(total) = 0.37655E+01 rms(broyden)= 0.37632E+01
rms(prec ) = 0.37982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -77583.23216648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12594858
PAW double counting = 45931.17621302 -45534.55603062
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.89385279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.72510788 eV
energy without entropy = -847.73670370 energy(sigma->0) = -847.72897315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4661916E+00 (-0.1449059E+01)
number of electron 559.9999872 magnetization
augmentation part 41.5745627 magnetization
Broyden mixing:
rms(total) = 0.14616E+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= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -77790.48906283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.31597913
PAW double counting = 65638.81864035 -65241.88739033
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.67186310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.25891632 eV
energy without entropy = -847.27051218 energy(sigma->0) = -847.26278160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3335406E+00 (-0.9684406E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7884335 magnetization
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
1.0865 1.0865 2.4981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -77885.58967419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26249156
PAW double counting = 75680.85257816 -75283.98328987
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.12226179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92537568 eV
energy without entropy = -846.93697154 energy(sigma->0) = -846.92924096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4667731E-01 (-0.4068375E-01)
number of electron 559.9999871 magnetization
augmentation part 41.7133617 magnetization
Broyden mixing:
rms(total) = 0.85407E-01 rms(broyden)= 0.85361E-01
rms(prec ) = 0.95995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5003
2.5216 1.0377 1.0377 1.4043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78008.06372061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16711397
PAW double counting = 83523.15655901 -83126.86449966
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5370.92893154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87869836 eV
energy without entropy = -846.89029423 energy(sigma->0) = -846.88256365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6659176E-02 (-0.7398298E-02)
number of electron 559.9999871 magnetization
augmentation part 41.6698916 magnetization
Broyden mixing:
rms(total) = 0.59714E-01 rms(broyden)= 0.59685E-01
rms(prec ) = 0.67861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
2.5542 1.6571 1.0267 1.0267 0.6456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78030.83022294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72654521
PAW double counting = 83101.28595768 -82704.95803226
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5348.76438570
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88535754 eV
energy without entropy = -846.89695341 energy(sigma->0) = -846.88922283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7583285E-04 (-0.6719871E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6835628 magnetization
Broyden mixing:
rms(total) = 0.34092E-01 rms(broyden)= 0.34089E-01
rms(prec ) = 0.42855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5080 2.2306 1.0341 1.0341 1.0081 1.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78040.99738949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82586088
PAW double counting = 82891.53705267 -82495.12883983
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5338.77674641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88528171 eV
energy without entropy = -846.89687757 energy(sigma->0) = -846.88914700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1458121E-02 (-0.6979391E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6838243 magnetization
Broyden mixing:
rms(total) = 0.11895E-01 rms(broyden)= 0.11883E-01
rms(prec ) = 0.20977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.9397 2.5221 1.1442 1.1442 0.9009 0.9203 0.9203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78057.42199812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96640873
PAW double counting = 82569.28775241 -82172.81416611
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5322.55951719
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88673983 eV
energy without entropy = -846.89833570 energy(sigma->0) = -846.89060512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3709232E-02 (-0.4476612E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6890143 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13545E-01
rms(prec ) = 0.17672E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
3.1155 2.5423 1.1320 1.1320 1.1463 1.1463 0.8957 0.8957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78069.70819325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03455935
PAW double counting = 82465.48287711 -82068.95947016
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.39500257
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89044906 eV
energy without entropy = -846.90204493 energy(sigma->0) = -846.89431435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4424783E-02 (-0.2988702E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6888927 magnetization
Broyden mixing:
rms(total) = 0.94258E-02 rms(broyden)= 0.94175E-02
rms(prec ) = 0.12259E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5791
3.4502 2.4823 2.0572 1.1266 1.1266 0.9021 1.0393 1.0139 1.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78076.88254171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05855577
PAW double counting = 82514.94695805 -82118.42185733
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.25076909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89487384 eV
energy without entropy = -846.90646971 energy(sigma->0) = -846.89873913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4655505E-02 (-0.1098651E-03)
number of electron 559.9999871 magnetization
augmentation part 41.6864524 magnetization
Broyden mixing:
rms(total) = 0.33492E-02 rms(broyden)= 0.33431E-02
rms(prec ) = 0.54045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
4.7687 2.7538 2.4971 1.0881 1.0881 1.0719 1.0719 0.9027 0.9027 0.8797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78084.63429499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09284749
PAW double counting = 82603.26114317 -82206.74420202
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5295.52980348
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89952935 eV
energy without entropy = -846.91112522 energy(sigma->0) = -846.90339464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2534654E-02 (-0.4484359E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6853381 magnetization
Broyden mixing:
rms(total) = 0.36853E-02 rms(broyden)= 0.36838E-02
rms(prec ) = 0.43736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7163
5.3225 2.8291 2.4684 1.0449 1.0449 1.2478 1.0099 1.0099 1.1026 0.8605
0.9386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78089.12703608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09808795
PAW double counting = 82630.34598285 -82233.83339915
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.04048004
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90206400 eV
energy without entropy = -846.91365987 energy(sigma->0) = -846.90592929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1092884E-02 (-0.2142881E-04)
number of electron 559.9999871 magnetization
augmentation part 41.6853568 magnetization
Broyden mixing:
rms(total) = 0.25332E-02 rms(broyden)= 0.25315E-02
rms(prec ) = 0.30100E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
5.6069 2.8128 2.4573 1.4012 1.0099 1.0099 1.1886 1.1886 1.0484 1.0484
0.8438 0.8438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78090.28526592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09266736
PAW double counting = 82613.42730385 -82216.91554232
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.87710032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90315688 eV
energy without entropy = -846.91475275 energy(sigma->0) = -846.90702217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6891160E-03 (-0.3145603E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6856934 magnetization
Broyden mixing:
rms(total) = 0.13489E-02 rms(broyden)= 0.13487E-02
rms(prec ) = 0.17395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8497
6.7565 3.1559 2.4944 2.4944 0.9728 0.9728 1.1760 1.1760 1.0219 1.0219
0.9681 0.9681 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78090.95439910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08936741
PAW double counting = 82603.00425138 -82206.49267917
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.20516698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90384600 eV
energy without entropy = -846.91544187 energy(sigma->0) = -846.90771129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5665311E-03 (-0.4017000E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6859985 magnetization
Broyden mixing:
rms(total) = 0.67767E-03 rms(broyden)= 0.67687E-03
rms(prec ) = 0.84691E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8522
7.0574 3.4176 2.6156 2.4743 0.9879 0.9879 1.1958 1.1958 1.0261 1.0261
1.1047 1.1047 0.8684 0.8684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78091.69647918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08692729
PAW double counting = 82596.92072400 -82200.40997937
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.46038573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90441253 eV
energy without entropy = -846.91600840 energy(sigma->0) = -846.90827782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1133142E-03 (-0.3123728E-05)
number of electron 559.9999871 magnetization
augmentation part 41.6857408 magnetization
Broyden mixing:
rms(total) = 0.65801E-03 rms(broyden)= 0.65693E-03
rms(prec ) = 0.73846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
7.3242 3.5908 2.8156 2.4798 1.2302 1.2302 0.9825 0.9825 1.2385 1.0161
1.0161 0.9130 0.9130 0.8048 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78091.88098510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08956550
PAW double counting = 82598.31854583 -82201.80782151
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.27861102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90452585 eV
energy without entropy = -846.91612172 energy(sigma->0) = -846.90839114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3957757E-04 (-0.3399651E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6858788 magnetization
Broyden mixing:
rms(total) = 0.57624E-03 rms(broyden)= 0.57620E-03
rms(prec ) = 0.62419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
7.3687 3.7728 2.8193 2.4516 1.7477 1.2058 1.2058 1.0526 1.0526 0.8564
0.8757 0.8757 0.9655 0.9655 0.9686 0.9686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78091.94252682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08943203
PAW double counting = 82597.29384412 -82200.78202329
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.21807192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90456542 eV
energy without entropy = -846.91616129 energy(sigma->0) = -846.90843071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2042304E-04 (-0.2084297E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6859127 magnetization
Broyden mixing:
rms(total) = 0.26172E-03 rms(broyden)= 0.26160E-03
rms(prec ) = 0.29746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
7.7262 4.6563 2.9499 2.4959 2.2839 0.9879 0.9879 1.1612 1.1612 0.9976
0.9976 1.1086 1.0211 1.0211 0.9916 0.8509 0.8509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78091.99163910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09000735
PAW double counting = 82599.65424169 -82203.14186919
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.17010706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90458585 eV
energy without entropy = -846.91618172 energy(sigma->0) = -846.90845114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9127245E-05 (-0.1544284E-06)
number of electron 559.9999871 magnetization
augmentation part 41.6859127 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46177.92601360
-Hartree energ DENC = -78092.05965625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09085987
PAW double counting = 82600.28060756 -82203.76798176
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.10320486
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90459497 eV
energy without entropy = -846.91619084 energy(sigma->0) = -846.90846026
--------------------------------------------------------------------------------------------------------
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 -90.3469 2 -90.3190 3 -90.2605 4 -89.9557 5 -90.0988
6 -90.2303 7 -90.4548 8 -90.1972 9 -90.2566 10 -90.2881
11 -89.9280 12 -90.4835 13 -90.2174 14 -90.3864 15 -90.4809
16 -90.3012 17 -91.2309 18 -89.9698 19 -90.4262 20 -90.2020
21 -90.5108 22 -90.2645 23 -90.1870 24 -90.7107 25 -89.9488
26 -90.6162 27 -90.1957 28 -91.2304 29 -90.8396 30 -90.6556
31 -90.5863 32 -75.4400 33 -76.3815 34 -76.1659 35 -76.0569
36 -76.4529 37 -76.1556 38 -76.1558 39 -75.9748 40 -76.0665
41 -76.2716 42 -76.0754 43 -75.7716 44 -76.2217 45 -76.3629
46 -76.2251 47 -76.8123 48 -75.4680 49 -76.0046 50 -76.1147
51 -76.2121 52 -76.4202 53 -76.2074 54 -76.1733 55 -76.2422
56 -76.0541 57 -76.3625 58 -76.0553 59 -76.3897 60 -76.1372
61 -76.0870 62 -76.5788 63 -75.4695 64 -76.5390 65 -76.1478
66 -76.9769 67 -76.5057 68 -76.4577 69 -76.1303 70 -76.6470
71 -76.0775 72 -76.4029 73 -76.0621 74 -76.5824 75 -76.2963
76 -76.8251 77 -76.3115 78 -76.4049 79 -75.4938 80 -76.1343
81 -76.1003 82 -76.5884 83 -76.4879 84 -76.2720 85 -76.1751
86 -76.9758 87 -76.0530 88 -76.5713 89 -76.0443 90 -76.5180
91 -76.1985 92 -76.3448 93 -76.2071 94 -76.3970 95 -76.6011
96 -76.5669 97 -76.3786 98 -76.4131 99 -76.0638 100 -76.4108
101 -74.4514 102 -38.9274 103 -40.6598 104 -38.9626 105 -40.6131
106 -38.9415 107 -40.7085 108 -38.9689 109 -40.6878 110 -40.5010
111 -40.3580 112 -40.6223 113 -40.2874 114 -40.1102 115 -40.6329
116 -38.3760 117 -38.7035
E-fermi : -1.0456 XC(G=0): -6.1401 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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275 -2.6709 2.00000
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277 -2.5067 2.00000
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279 -2.4279 2.00000
280 -1.2140 1.99999
281 2.5177 -0.00000
282 3.1308 -0.00000
283 3.6194 -0.00000
284 4.0338 -0.00000
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286 4.4692 0.00000
287 4.5026 0.00000
288 4.5462 0.00000
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290 4.8302 0.00000
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297 5.3329 0.00000
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299 5.4499 0.00000
300 5.5069 0.00000
301 5.6038 0.00000
302 5.6259 0.00000
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304 5.7431 0.00000
305 5.8532 0.00000
306 5.8962 0.00000
307 5.9555 0.00000
308 6.0129 0.00000
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310 6.1241 0.00000
311 6.1926 0.00000
312 6.2125 0.00000
313 6.2316 0.00000
314 6.2497 0.00000
315 6.3130 0.00000
316 6.3383 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 -0.006 -0.000 -0.003
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-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
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 -0.014 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 57805.37958 57706.55823-69334.20035 -66.64389 439.39095 -192.20771
Hartree 67722.64770 67394.37748-57024.84632 1.66898 470.19012 -126.76371
E(xc) -2611.15255 -2609.79508 -2611.28785 0.65679 -0.11677 -0.47463
Local ************************118454.20034 76.06842 -929.61799 285.04822
n-local -800.02425 -794.45088 -781.89549 -10.66023 -4.75406 0.83118
augment 335.17531 332.14015 329.92608 0.53930 1.73919 2.01588
Kinetic 10528.91025 10480.10272 10445.03155 6.26402 26.43495 28.53526
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5464114 -23.2891855 -39.4748499 7.8933763 3.2663947 -3.0155016
in kB -12.6376561 -16.7738411 -28.4314305 5.6851383 2.3525935 -2.1718898
external PRESSURE = -19.2809759 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
-----------------------------------------------------------------------------------------------
0.480E+01 0.113E+02 0.737E+02 -.430E+01 -.104E+02 -.737E+02 -.468E+00 -.778E+00 -.166E-01 -.476E-04 -.108E-03 -.257E-03
0.237E+01 0.783E+01 0.232E+03 -.252E+01 -.762E+01 -.231E+03 0.751E-01 -.262E+00 -.298E+00 0.747E-05 -.320E-04 0.191E-03
0.463E+02 0.562E+02 -.457E+03 -.460E+02 -.574E+02 0.457E+03 -.318E+00 0.121E+01 0.110E+00 0.697E-04 -.238E-03 0.419E-03
0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.135E-04 -.434E-04 0.176E-03
0.177E+02 -.727E+00 -.766E+02 -.149E+02 0.203E+01 0.772E+02 -.292E+01 -.786E+00 -.123E+01 -.817E-04 -.262E-04 -.418E-03
0.817E+01 0.287E+00 0.375E+03 -.799E+01 -.101E+00 -.376E+03 -.184E+00 -.172E+00 0.300E+00 -.307E-04 -.620E-04 0.453E-03
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0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.213E-03 -.343E-03 0.791E-04
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0.683E+02 -.481E+02 0.909E+03 -.897E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.730E-04 -.234E-03 -.138E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.953E-05 -.343E-04 -.280E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.184E-04 -.451E-04 -.744E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.172E-04 -.150E-04 -.454E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.191E-04 0.697E-04 -.147E-03
-.340E+02 0.373E+02 -.267E+02 0.398E+02 -.402E+02 0.223E+02 -.582E+01 0.282E+01 0.438E+01 0.299E-04 -.562E-04 -.142E-04
0.445E+02 0.550E+02 -.976E+02 -.503E+02 -.596E+02 0.944E+02 0.581E+01 0.468E+01 0.321E+01 -.167E-04 -.999E-04 0.443E-04
0.454E+02 -.774E+02 -.147E+03 -.502E+02 0.841E+02 0.146E+03 0.480E+01 -.677E+01 0.391E+00 -.105E-03 -.269E-04 0.141E-03
-.240E+02 0.751E+02 -.164E+03 0.264E+02 -.829E+02 0.164E+03 -.235E+01 0.778E+01 -.541E+00 0.429E-04 0.610E-05 0.264E-03
0.344E+02 0.232E+01 -.197E+03 -.388E+02 -.537E+01 0.204E+03 0.447E+01 0.309E+01 -.617E+01 0.151E-04 0.424E-04 0.308E-03
-.915E+02 -.237E+01 -.159E+03 0.995E+02 0.274E+01 0.160E+03 -.816E+01 -.293E+00 -.103E+01 -.525E-04 0.519E-04 0.179E-03
-.559E+02 0.114E+02 -.140E+03 0.628E+02 -.140E+02 0.141E+03 -.728E+01 0.285E+01 -.163E+01 -.138E-03 0.501E-04 0.137E-03
0.277E+02 -.280E+02 -.653E+02 -.286E+02 0.282E+02 0.561E+02 0.713E+00 -.117E+00 0.857E+01 -.811E-04 0.666E-04 0.297E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.330E+02 0.983E+02 0.952E-12 -.142E-13 0.952E-12 0.136E+03 0.331E+02 -.983E+02 -.459E-03 0.101E-02 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.036312 0.102077 0.017806
3.63426 1.19171 7.19257 -0.077377 -0.055064 -0.095973
2.92773 0.84803 14.24514 -0.011051 0.023791 -0.012148
0.97123 3.85722 3.50329 -0.011083 -0.027212 -0.039943
0.90298 3.70573 10.83359 -0.108140 0.519824 -0.635039
3.41744 3.59745 5.35298 -0.004316 0.012518 -0.095463
3.35354 3.36265 12.56072 0.074415 0.036346 -0.008736
1.24822 6.13428 8.94548 -0.102013 -0.186713 0.222632
3.69168 6.06675 7.18110 -0.040098 0.005223 0.026149
3.27539 5.74591 14.50244 0.057262 0.036131 0.108848
1.09875 8.71490 3.43082 -0.001787 -0.012495 -0.054739
0.85291 8.51974 10.85694 0.480022 -0.357869 -0.017111
3.49687 8.47842 5.34982 -0.014419 -0.036761 -0.099756
3.37721 8.15418 12.63788 0.050739 -0.061575 -0.028704
6.08082 1.67149 9.05690 0.021979 -0.046533 -0.235918
8.46497 0.94761 7.21716 0.065760 -0.031775 -0.133079
7.93039 1.19737 14.45519 0.045911 -0.042479 -0.050162
5.80672 3.57953 3.47663 0.043197 -0.015005 -0.027793
5.83939 4.12208 10.79654 -0.271432 0.865731 -0.207534
8.24510 3.37049 5.37307 0.017675 0.063552 -0.098930
8.16824 3.44942 12.55626 0.026360 0.036432 0.007138
6.15272 6.59847 9.01979 -0.059783 -0.090705 0.097223
8.52731 5.87548 7.14392 0.068026 0.016451 0.009405
8.00360 6.38654 15.21807 0.066677 -0.000294 -0.045963
5.87792 8.45681 3.45466 0.041562 -0.007164 -0.017607
5.74215 8.99612 10.84903 0.403113 -0.658749 0.616299
8.34349 8.26946 5.30158 -0.000419 0.009250 -0.122300
8.20325 8.35063 12.75772 -0.003365 0.084878 -0.032878
9.41748 3.77273 15.24976 0.030986 0.001013 -0.042611
5.28089 2.07384 15.17954 -0.033805 -0.082377 -0.046837
5.60064 4.95117 16.24812 0.074506 -0.017543 -0.070582
0.68906 0.15158 2.41805 -0.010629 -0.018399 0.025814
0.78567 0.28331 10.26951 -0.081992 -0.050175 0.058774
2.92915 2.34931 6.28508 0.005601 0.002427 0.044030
2.91617 1.80848 12.91881 -0.050406 0.013683 -0.023750
1.49618 2.62137 2.51760 0.004472 0.039969 0.016478
1.51343 2.69829 9.71899 -0.027561 -0.174176 -0.068406
4.06631 4.77389 6.27283 0.022402 -0.068570 -0.002895
3.49471 4.24835 13.93122 0.027827 -0.070417 0.008669
4.52441 3.01355 4.30959 0.029406 -0.022426 0.019936
4.36128 3.65678 11.25752 -0.497002 -0.676536 1.191577
2.16173 4.24702 4.55125 -0.036294 0.020047 0.026972
1.92860 3.96666 12.02660 0.000053 0.016657 0.007736
2.59657 0.68791 8.34404 0.014150 -0.005090 -0.000326
1.45032 0.69104 14.91032 -0.012412 -0.012803 0.010080
0.12807 1.41329 7.87155 -0.025394 0.022720 -0.003889
8.72318 2.26139 15.43570 -0.012919 -0.008006 0.023198
0.48642 5.07362 2.56712 -0.004609 -0.018401 0.030107
0.68239 5.13945 10.10047 -0.281214 0.155277 -0.460091
2.99592 7.23511 6.28094 -0.013229 0.046799 -0.001169
3.77680 6.71185 13.27210 -0.067185 0.021844 0.003434
1.60715 7.43449 2.49554 0.003365 0.004562 0.027638
1.39514 7.58721 9.65202 -0.061566 0.126504 -0.040356
4.10124 9.67208 6.28252 0.020554 -0.020716 0.033248
3.65490 9.20287 13.84488 -0.009704 -0.020919 0.003212
4.63566 7.89038 4.34491 0.010838 0.003731 0.039179
4.27747 8.48321 11.32740 0.197412 -0.049976 -0.048171
2.26703 9.11407 4.49902 -0.013166 0.025268 0.040847
1.82626 8.35354 12.16387 -0.038942 0.030112 0.010375
2.69151 5.62938 8.39388 0.065197 0.017512 -0.064555
0.27148 6.26216 7.65740 -0.015391 0.058513 -0.077563
9.01742 5.24242 15.92021 0.014667 -0.067521 0.041518
5.42859 9.62889 2.44543 0.011796 -0.013732 0.018536
5.59987 0.78541 10.34024 0.072629 -0.058329 0.256026
7.95691 1.90265 6.00586 -0.025596 0.019198 0.050126
7.65250 1.96752 13.03287 0.000691 0.017536 0.017586
6.33020 2.31104 2.53359 -0.014452 0.026047 0.013804
6.41125 3.16724 9.60722 0.086051 -0.051393 0.207795
8.55761 4.33848 6.64003 -0.013190 -0.087032 -0.026253
9.00476 4.18015 13.72303 0.025355 -0.009730 -0.003195
9.49345 3.21236 4.35201 0.046555 -0.033141 0.010197
9.21417 3.18482 11.40914 1.087543 -0.316771 -1.735055
6.97112 3.95283 4.55476 -0.039001 0.012805 0.022091
6.87403 4.25081 12.05074 0.024760 -0.018904 0.003587
7.38561 0.95345 8.42688 -0.093164 0.026867 0.090994
6.50415 0.94454 15.23546 0.007036 -0.045903 -0.000169
4.94423 1.81539 7.91366 0.081345 0.016622 0.098182
3.82021 1.44542 15.49207 0.007349 0.060630 -0.000383
5.39188 4.76836 2.47371 -0.006487 -0.005402 -0.002532
5.71996 5.64559 10.25988 -0.200461 0.062486 -0.336758
8.04192 6.78240 5.88734 -0.033765 0.038401 0.010838
8.22814 7.01280 13.70584 0.038512 -0.030513 -0.052547
6.37031 7.17392 2.51569 0.011930 0.020878 0.019532
6.31022 8.09821 9.62411 -0.005518 0.134466 -0.031418
8.65981 9.20799 6.59356 0.012503 -0.017486 0.031663
8.64214 9.54724 13.90883 0.037920 0.000137 -0.012727
9.59077 8.13619 4.28109 0.058567 -0.027462 0.027409
9.11864 8.07752 11.38299 -0.637656 0.515252 1.571701
7.07350 8.86620 4.48648 -0.048531 0.039426 0.007639
6.75254 8.83489 12.16530 -0.008638 -0.019855 -0.030593
7.55532 6.06459 8.42570 -0.026368 -0.005842 0.005284
6.59595 5.57509 15.11746 0.001593 -0.038824 -0.199572
5.06044 6.64361 7.82687 0.014703 0.023876 -0.036476
4.17977 5.70511 15.90541 -0.024232 -0.016868 -0.050388
5.53152 3.32097 16.16778 0.087140 0.052145 -0.066283
5.25890 2.55684 13.60142 -0.069584 -0.041460 -0.077311
8.06807 7.56028 16.35648 -0.076225 -0.043548 0.004575
1.19835 3.55888 15.75706 0.011119 -0.011432 -0.000846
1.79005 6.32585 14.85162 0.099220 -0.107519 0.052877
6.19687 5.21883 17.75848 -0.094993 0.196684 -0.053169
3.90835 6.42076 18.57275 0.123213 0.073057 1.139697
0.99677 1.09538 2.51430 0.003742 -0.015411 -0.014583
1.93781 2.90544 1.70088 0.007938 -0.015370 -0.007108
0.92650 5.96792 2.56807 0.010634 0.010966 -0.012800
2.03831 7.68318 1.66149 0.000887 -0.016597 0.001440
5.76374 0.82128 2.53251 0.003617 -0.014743 -0.029061
6.70644 2.57656 1.67841 0.000274 -0.011760 0.000763
5.76637 5.69054 2.53888 0.013802 0.017919 -0.012704
6.75992 7.42664 1.66255 0.004114 -0.019985 0.002343
6.00250 2.19100 13.07215 0.000568 -0.016935 -0.044331
0.76404 0.12812 14.50042 -0.008396 -0.006736 -0.002864
7.49667 8.34257 16.27950 0.003185 -0.050749 -0.031687
1.45935 2.61622 15.80801 0.018650 0.002989 0.003905
1.27880 5.94081 15.58789 0.125776 0.040654 0.058045
7.16682 5.24787 17.84787 -0.113079 0.076001 -0.010471
4.80975 6.06731 18.74662 -0.406827 0.192366 -0.037595
3.85894 6.42255 17.61208 -0.216295 0.087624 -0.565106
-----------------------------------------------------------------------------------
total drift: 0.020887 0.066271 -0.016337
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9045949740 eV
energy without entropy= -846.9161908441 energy(sigma->0) = -846.90846026
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.998 0.531 2.153
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 0.621 0.962 0.486 2.069
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 0.982 0.513 2.117
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.947 0.472 2.038
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.944
29 0.624 0.959 0.476 2.058
30 0.629 0.983 0.499 2.111
31 0.624 0.968 0.490 2.082
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 2.979 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 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 0.006 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 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.228
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 2.956 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.970 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 2.978 0.005 4.212
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.970 0.006 4.212
95 1.234 2.996 0.005 4.235
96 1.244 2.986 0.010 4.241
97 1.243 2.956 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.242 2.961 0.010 4.214
100 1.240 2.965 0.010 4.215
101 1.248 2.946 0.015 4.210
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 0.153
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 0.153 0.006 0.000 0.159
117 0.160 0.006 0.000 0.167
--------------------------------------------------
tot 108.13 239.36 16.13 363.62
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1033.633
User time (sec): 844.224
System time (sec): 189.409
Elapsed time (sec): 1034.477
Maximum memory used (kb): 941752.
Average memory used (kb): N/A
Minor page faults: 288013
Major page faults: 0
Voluntary context switches: 22528