iterations/neb0_image03_iter32_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 06:13:15
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 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 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 55 1.63 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.657 0.650- 92 1.62 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.214 0.649- 95 1.60 78 1.62 96 1.64 76 1.66
31 0.575 0.508 0.697- 95 1.63 92 1.63 94 1.66 100 1.67
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 0.359 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 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.566- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
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 0.187 0.863 0.520- 12 1.63 14 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 0.923 0.538 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.429 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 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.148 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 0.839 0.719 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.578 0.649- 24 1.62 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.681- 31 1.66 10 1.68
95 0.563 0.342 0.691- 30 1.60 31 1.63
96 0.541 0.266 0.582- 110 0.98 30 1.64
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.180 0.644 0.631- 114 0.97 10 1.63
100 0.645 0.519 0.761- 115 0.98 31 1.67
101 0.399 0.666 0.790- 116 0.97 117 0.97
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.745 0.530 0.765- 100 0.98
116 0.484 0.618 0.796- 101 0.97
117 0.391 0.668 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
0.302418400 0.087679320 0.608623630
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344480800 0.346271590 0.536389170
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336336810 0.589094240 0.619952810
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345480580 0.837773420 0.539358710
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813314630 0.121620010 0.616812350
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837904280 0.352901150 0.535861120
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.819663810 0.657070530 0.650407630
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841013750 0.855960520 0.544556230
0.965720110 0.387068210 0.650793830
0.542298700 0.214433580 0.648955330
0.575427850 0.507655200 0.696743030
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301282550 0.186441060 0.551971390
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358746090 0.435763070 0.595327480
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197628630 0.406809300 0.513583810
0.266469850 0.070596270 0.356161400
0.150730400 0.071095560 0.637221490
0.013143400 0.145037230 0.335993460
0.895924860 0.230655640 0.658430750
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.381878840 0.687803970 0.565915810
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375661510 0.944149170 0.591292150
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186574220 0.862995530 0.519555500
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.922986950 0.537976220 0.679353000
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784900990 0.200604280 0.556002430
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921942050 0.428559590 0.585893370
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705296610 0.435725530 0.514445610
0.757940430 0.097847130 0.359697430
0.667161530 0.098451390 0.650769570
0.507396410 0.186302410 0.337791170
0.393378450 0.148466540 0.661941730
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.838697650 0.718767180 0.585217680
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886997270 0.978484480 0.593512610
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692596590 0.906553230 0.519205300
0.775356140 0.622372230 0.359647080
0.673365990 0.578462230 0.648889020
0.519321740 0.681792840 0.334086530
0.428744790 0.585018610 0.680689950
0.562616840 0.341840690 0.691346610
0.541332690 0.266450480 0.582192300
0.828319290 0.777741910 0.698367140
0.121732920 0.365834680 0.673220940
0.180496250 0.644387930 0.630820130
0.645311420 0.518831500 0.761440320
0.398582840 0.666392100 0.790220250
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
0.615258590 0.226671090 0.559139260
0.080810230 0.013690390 0.619149030
0.768423240 0.856764810 0.694833170
0.149321500 0.269267290 0.675070310
0.122490570 0.612303710 0.661974040
0.745252040 0.530438430 0.764690690
0.484039290 0.618377400 0.796160580
0.391105600 0.668405140 0.749025020
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
0.30241840 0.08767932 0.60862363
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34448080 0.34627159 0.53638917
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33633681 0.58909424 0.61995281
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34548058 0.83777342 0.53935871
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81331463 0.12162001 0.61681235
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83790428 0.35290115 0.53586112
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81966381 0.65707053 0.65040763
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84101375 0.85596052 0.54455623
0.96572011 0.38706821 0.65079383
0.54229870 0.21443358 0.64895533
0.57542785 0.50765520 0.69674303
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30128255 0.18644106 0.55197139
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35874609 0.43576307 0.59532748
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19762863 0.40680930 0.51358381
0.26646985 0.07059627 0.35616140
0.15073040 0.07109556 0.63722149
0.01314340 0.14503723 0.33599346
0.89592486 0.23065564 0.65843075
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38187884 0.68780397 0.56591581
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37566151 0.94414917 0.59129215
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18657422 0.86299553 0.51955550
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92298695 0.53797622 0.67935300
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78490099 0.20060428 0.55600243
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92194205 0.42855959 0.58589337
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70529661 0.43572553 0.51444561
0.75794043 0.09784713 0.35969743
0.66716153 0.09845139 0.65076957
0.50739641 0.18630241 0.33779117
0.39337845 0.14846654 0.66194173
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83869765 0.71876718 0.58521768
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88699727 0.97848448 0.59351261
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69259659 0.90655323 0.51920530
0.77535614 0.62237223 0.35964708
0.67336599 0.57846223 0.64888902
0.51932174 0.68179284 0.33408653
0.42874479 0.58501861 0.68068995
0.56261684 0.34184069 0.69134661
0.54133269 0.26645048 0.58219230
0.82831929 0.77774191 0.69836714
0.12173292 0.36583468 0.67322094
0.18049625 0.64438793 0.63082013
0.64531142 0.51883150 0.76144032
0.39858284 0.66639210 0.79022025
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
0.61525859 0.22667109 0.55913926
0.08081023 0.01369039 0.61914903
0.76842324 0.85676481 0.69483317
0.14932150 0.26926729 0.67507031
0.12249057 0.61230371 0.66197404
0.74525204 0.53043843 0.76469069
0.48403929 0.61837740 0.79616058
0.39110560 0.66840514 0.74902502
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94686166 0.85437535 14.25863964
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35673115 3.37418118 12.56635383
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27737350 5.74032278 14.52405605
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36647333 8.16353229 12.63592326
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92519802 1.18510430 14.45048236
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16480743 3.43878173 12.55398284
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.98706646 6.40270551 15.23754183
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19510710 8.34075321 12.75768910
9.41028578 3.77171650 15.24658960
5.28433207 2.08950942 15.20351781
5.60715311 4.94675472 16.32307275
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93579358 1.81674135 12.93140909
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49573670 4.24621480 13.94714170
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92575661 3.96408000 12.03207715
2.59656749 0.68791265 8.34403531
1.46876525 0.69277789 14.92862116
0.12807350 1.41328918 7.87154726
8.73017853 2.24758237 15.42550491
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.72114962 6.70218198 13.25809450
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66056597 9.20009164 13.85260328
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81803890 8.40930460 12.17198000
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99388020 5.24221244 15.91566469
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64832641 1.95475230 13.02584701
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98369836 4.17602178 13.72612239
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87263586 4.24584900 12.05226713
7.38561409 0.95345375 8.42687629
6.50103544 0.95934185 15.24602124
4.94423299 1.81539030 7.91366344
3.83320550 1.44670548 15.50775903
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.17253828 7.00389741 13.71029254
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64318524 9.53466589 13.90462350
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74888280 8.83374477 12.16377562
7.55531834 6.06459417 8.42569670
6.56149368 5.63672108 15.20196432
5.06043722 6.64360761 7.82687232
4.17782643 5.70060854 15.94698633
5.48231853 3.33100507 16.19664715
5.27491896 2.59637874 13.63941490
8.07140822 7.57856605 16.36112188
1.18620453 3.56481019 15.77200475
1.75881322 6.27912219 14.77865214
6.28812098 5.05566016 17.83878016
3.88391874 6.49353787 18.51302715
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99527658 2.20875564 13.09933566
0.78744074 0.13340354 14.50522535
7.48776195 8.34859047 16.27832916
1.45503648 2.62382664 15.81533120
1.19358731 5.96648329 15.50851598
7.26197436 5.16876180 17.91492878
4.71663373 6.02566727 18.65219530
3.81105812 6.51315357 17.54791848
--------------------------------------------------------------------------------------------------------
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 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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 1357
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) : 0.4235096E+04 (-0.2386675E+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 = 45937.90003620
-Hartree energ DENC = -76041.26132516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08013950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02022512
eigenvalues EBANDS = -1934.70286153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.09613054 eV
energy without entropy = 4235.07590542 energy(sigma->0) = 4235.08938883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663289E+04 (-0.4564497E+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 = 45937.90003620
-Hartree energ DENC = -76041.26132516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08013950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01846423
eigenvalues EBANDS = -6597.99003919
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.19280802 eV
energy without entropy = -428.21127224 energy(sigma->0) = -428.19896276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147544E+03 (-0.5125118E+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 = 45937.90003620
-Hartree energ DENC = -76041.26132516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08013950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01589858
eigenvalues EBANDS = -7112.74187476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94720924 eV
energy without entropy = -942.96310782 energy(sigma->0) = -942.95250877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233355E+02 (-0.1228691E+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 = 45937.90003620
-Hartree energ DENC = -76041.26132516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08013950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01543368
eigenvalues EBANDS = -7125.07496194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28076131 eV
energy without entropy = -955.29619499 energy(sigma->0) = -955.28590587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4078032E+00 (-0.4072835E+00)
number of electron 559.9999795 magnetization
augmentation part 51.9046563 magnetization
Broyden mixing:
rms(total) = 0.81287E+01 rms(broyden)= 0.81231E+01
rms(prec ) = 0.84405E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -76041.26132516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.08013950
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01530794
eigenvalues EBANDS = -7125.48263937
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68856448 eV
energy without entropy = -955.70387243 energy(sigma->0) = -955.69366713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082283E+03 (-0.4710570E+02)
number of electron 559.9999831 magnetization
augmentation part 42.2614345 magnetization
Broyden mixing:
rms(total) = 0.37661E+01 rms(broyden)= 0.37638E+01
rms(prec ) = 0.37988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1348
1.1348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77345.68892273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06380773
PAW double counting = 45921.32826650 -45524.71891252
entropy T*S EENTRO = 0.01159590
eigenvalues EBANDS = -5773.07334753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.46030545 eV
energy without entropy = -847.47190136 energy(sigma->0) = -847.46417075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4770886E+00 (-0.1444107E+01)
number of electron 559.9999832 magnetization
augmentation part 41.5791235 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= 1.2780
1.2780 1.2780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77552.72344628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22521381
PAW double counting = 65604.60457463 -65207.67995732
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5577.03840480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98321689 eV
energy without entropy = -846.99481276 energy(sigma->0) = -846.98708218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3318402E+00 (-0.9673348E-01)
number of electron 559.9999832 magnetization
augmentation part 41.7920407 magnetization
Broyden mixing:
rms(total) = 0.59450E+00 rms(broyden)= 0.59448E+00
rms(prec ) = 0.61170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
1.0866 1.0866 2.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77648.15965857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17855727
PAW double counting = 75628.79376433 -75231.92799683
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5485.16484590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65137665 eV
energy without entropy = -846.66297251 energy(sigma->0) = -846.65524194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4377129E-01 (-0.4104335E-01)
number of electron 559.9999831 magnetization
augmentation part 41.7173487 magnetization
Broyden mixing:
rms(total) = 0.85835E-01 rms(broyden)= 0.85790E-01
rms(prec ) = 0.96140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.5196 1.0374 1.0374 1.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77771.10364347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.09225718
PAW double counting = 83487.36826007 -83091.08146903
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5367.51181316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60760536 eV
energy without entropy = -846.61920122 energy(sigma->0) = -846.61147065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6987327E-02 (-0.7393731E-02)
number of electron 559.9999831 magnetization
augmentation part 41.6742396 magnetization
Broyden mixing:
rms(total) = 0.59949E-01 rms(broyden)= 0.59920E-01
rms(prec ) = 0.67910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3809
2.5518 1.6580 1.0269 1.0269 0.6409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77793.57055894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63418203
PAW double counting = 83043.49380057 -82647.17203246
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.62878693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61459269 eV
energy without entropy = -846.62618855 energy(sigma->0) = -846.61845797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.4601068E-04 (-0.6674970E-03)
number of electron 559.9999831 magnetization
augmentation part 41.6876660 magnetization
Broyden mixing:
rms(total) = 0.34325E-01 rms(broyden)= 0.34322E-01
rms(prec ) = 0.42882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5095 2.2164 1.0317 1.0317 1.0085 1.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77803.75774165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73622616
PAW double counting = 82835.64550963 -82439.24482427
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5335.62251960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61454668 eV
energy without entropy = -846.62614254 energy(sigma->0) = -846.61841196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1248156E-02 (-0.6868517E-03)
number of electron 559.9999831 magnetization
augmentation part 41.6881397 magnetization
Broyden mixing:
rms(total) = 0.11845E-01 rms(broyden)= 0.11833E-01
rms(prec ) = 0.20841E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.9337 2.5217 1.1430 1.1430 0.8987 0.9198 0.9198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77820.09125532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87651739
PAW double counting = 82518.11799680 -82121.65326522
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.49459153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61579483 eV
energy without entropy = -846.62739069 energy(sigma->0) = -846.61966012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3374822E-02 (-0.4356158E-03)
number of electron 559.9999831 magnetization
augmentation part 41.6931435 magnetization
Broyden mixing:
rms(total) = 0.13399E-01 rms(broyden)= 0.13393E-01
rms(prec ) = 0.17515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.1073 2.5446 1.1416 1.1416 1.1426 1.1426 0.8919 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77832.45886884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94720972
PAW double counting = 82411.02184385 -82014.50749567
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5307.25066177
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.61916965 eV
energy without entropy = -846.63076552 energy(sigma->0) = -846.62303494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4092511E-02 (-0.2970368E-03)
number of electron 559.9999831 magnetization
augmentation part 41.6931090 magnetization
Broyden mixing:
rms(total) = 0.94240E-02 rms(broyden)= 0.94155E-02
rms(prec ) = 0.12258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5777
3.4412 2.4783 2.0477 1.1356 1.1356 0.9025 1.0342 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77839.62089968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97148615
PAW double counting = 82457.99967724 -82061.48269020
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5300.11963873
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62326216 eV
energy without entropy = -846.63485803 energy(sigma->0) = -846.62712745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4514613E-02 (-0.1099217E-03)
number of electron 559.9999831 magnetization
augmentation part 41.6907953 magnetization
Broyden mixing:
rms(total) = 0.34366E-02 rms(broyden)= 0.34307E-02
rms(prec ) = 0.54521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6987
4.7113 2.7559 2.4950 1.0831 1.0831 1.0760 1.0760 0.9070 0.9070 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77847.54552244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00737546
PAW double counting = 82547.68322444 -82151.17401640
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.22764090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62777678 eV
energy without entropy = -846.63937264 energy(sigma->0) = -846.63164207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2459593E-02 (-0.4386278E-04)
number of electron 559.9999831 magnetization
augmentation part 41.6896713 magnetization
Broyden mixing:
rms(total) = 0.36969E-02 rms(broyden)= 0.36955E-02
rms(prec ) = 0.43828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
5.3171 2.8313 2.4715 1.0401 1.0401 1.2478 1.0275 1.0275 1.1052 0.9123
0.8909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77852.03674324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01233604
PAW double counting = 82573.68707649 -82177.18204669
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.73966203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63023637 eV
energy without entropy = -846.64183223 energy(sigma->0) = -846.63410166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1088297E-02 (-0.2282750E-04)
number of electron 559.9999831 magnetization
augmentation part 41.6897792 magnetization
Broyden mixing:
rms(total) = 0.25390E-02 rms(broyden)= 0.25371E-02
rms(prec ) = 0.30011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
5.6065 2.8202 2.4553 1.3605 1.0051 1.0051 1.2106 1.2106 1.0495 1.0495
0.8498 0.8498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77853.28497408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00700513
PAW double counting = 82557.14928509 -82160.64503318
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.48641067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63132467 eV
energy without entropy = -846.64292053 energy(sigma->0) = -846.63518996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6469945E-03 (-0.3067849E-05)
number of electron 559.9999831 magnetization
augmentation part 41.6900464 magnetization
Broyden mixing:
rms(total) = 0.13841E-02 rms(broyden)= 0.13838E-02
rms(prec ) = 0.17639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8507
6.7427 3.1321 2.4951 2.4951 0.9725 0.9725 1.1939 1.1939 1.0428 1.0428
0.8805 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77853.92819414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00412984
PAW double counting = 82546.67355736 -82150.16976409
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.84050369
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63197166 eV
energy without entropy = -846.64356753 energy(sigma->0) = -846.63583695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.5669334E-03 (-0.4040978E-05)
number of electron 559.9999831 magnetization
augmentation part 41.6903645 magnetization
Broyden mixing:
rms(total) = 0.68839E-03 rms(broyden)= 0.68757E-03
rms(prec ) = 0.84924E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8479
7.0735 3.3945 2.5866 2.4925 0.9882 0.9882 1.1935 1.1935 1.0211 1.0211
1.0896 1.0896 0.8690 0.8690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77854.67374941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00173166
PAW double counting = 82540.38369944 -82143.88076852
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.09225482
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63253860 eV
energy without entropy = -846.64413446 energy(sigma->0) = -846.63640388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1037912E-03 (-0.3000942E-05)
number of electron 559.9999831 magnetization
augmentation part 41.6901225 magnetization
Broyden mixing:
rms(total) = 0.65015E-03 rms(broyden)= 0.64911E-03
rms(prec ) = 0.73173E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8179
7.3443 3.5606 2.8095 2.4773 1.2500 1.2500 0.9825 0.9825 1.2387 1.0134
1.0134 0.9183 0.9183 0.8299 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77854.83574739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00398105
PAW double counting = 82541.63699821 -82145.13414185
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.93253546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63264239 eV
energy without entropy = -846.64423825 energy(sigma->0) = -846.63650767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4399441E-04 (-0.3321033E-06)
number of electron 559.9999831 magnetization
augmentation part 41.6902369 magnetization
Broyden mixing:
rms(total) = 0.55891E-03 rms(broyden)= 0.55887E-03
rms(prec ) = 0.60746E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8307
7.4539 3.8050 2.8244 2.4502 1.7628 0.9713 0.9713 1.2096 1.2096 0.9675
0.9675 1.0565 1.0565 0.8566 0.8646 0.8646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77854.90013827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00420960
PAW double counting = 82541.05103913 -82144.54707966
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.86952023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63268638 eV
energy without entropy = -846.64428225 energy(sigma->0) = -846.63655167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2214725E-04 (-0.2270614E-06)
number of electron 559.9999831 magnetization
augmentation part 41.6902788 magnetization
Broyden mixing:
rms(total) = 0.25532E-03 rms(broyden)= 0.25521E-03
rms(prec ) = 0.28921E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8881
7.7176 4.5802 2.9219 2.4934 2.2091 0.9851 0.9851 1.1783 1.1783 0.9786
0.9786 1.0536 1.0536 1.0774 1.0150 0.8461 0.8461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77854.94809239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00469340
PAW double counting = 82543.34478581 -82146.84019706
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.82270134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63270853 eV
energy without entropy = -846.64430439 energy(sigma->0) = -846.63657382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8653769E-05 (-0.1576342E-06)
number of electron 559.9999831 magnetization
augmentation part 41.6902788 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45937.90003620
-Hartree energ DENC = -77855.00302222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00550143
PAW double counting = 82543.87439871 -82147.36961472
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.76878344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63271718 eV
energy without entropy = -846.64431305 energy(sigma->0) = -846.63658247
--------------------------------------------------------------------------------------------------------
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 -90.3256 2 -90.3113 3 -90.2360 4 -89.9546 5 -90.1032
6 -90.2274 7 -90.4394 8 -90.2075 9 -90.2559 10 -90.3371
11 -89.9269 12 -90.4622 13 -90.2148 14 -90.3732 15 -90.4703
16 -90.2928 17 -91.2351 18 -89.9678 19 -90.4197 20 -90.1990
21 -90.4961 22 -90.2605 23 -90.1865 24 -90.6913 25 -89.9467
26 -90.5960 27 -90.1928 28 -91.2340 29 -90.8617 30 -90.5834
31 -90.6927 32 -75.4393 33 -76.3322 34 -76.1608 35 -76.0288
36 -76.4529 37 -76.1461 38 -76.1538 39 -75.9160 40 -76.0640
41 -76.2803 42 -76.0736 43 -75.7622 44 -76.2098 45 -76.3271
46 -76.2110 47 -76.7644 48 -75.4678 49 -76.0123 50 -76.1134
51 -76.1319 52 -76.4204 53 -76.2376 54 -76.1684 55 -76.2073
56 -76.0519 57 -76.3464 58 -76.0532 59 -76.3829 60 -76.1402
61 -76.0914 62 -76.6176 63 -75.4677 64 -76.5218 65 -76.1422
66 -76.9483 67 -76.5039 68 -76.4504 69 -76.1281 70 -76.6584
71 -76.0753 72 -76.4061 73 -76.0596 74 -76.5686 75 -76.2866
76 -76.8321 77 -76.3029 78 -76.3743 79 -75.4924 80 -76.1331
81 -76.0984 82 -76.6117 83 -76.4861 84 -76.2621 85 -76.1700
86 -76.9724 87 -76.0511 88 -76.5677 89 -76.0417 90 -76.5090
91 -76.1964 92 -76.3628 93 -76.2047 94 -76.4103 95 -76.5819
96 -76.5265 97 -76.4112 98 -76.3958 99 -76.0511 100 -76.3464
101 -74.6279 102 -38.9269 103 -40.6605 104 -38.9626 105 -40.6140
106 -38.9397 107 -40.7066 108 -38.9674 109 -40.6859 110 -40.5128
111 -40.3300 112 -40.6868 113 -40.2609 114 -40.1197 115 -40.4910
116 -38.8065 117 -38.7471
E-fermi : -1.2033 XC(G=0): -6.1427 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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259 -3.0992 2.00000
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266 -2.9756 2.00000
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275 -2.6665 2.00000
276 -2.5609 2.00000
277 -2.5044 2.00000
278 -2.4925 2.00000
279 -2.4265 2.00000
280 -1.3718 2.00017
281 2.4934 -0.00000
282 3.1303 -0.00000
283 3.6076 -0.00000
284 3.9197 -0.00000
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286 4.4693 0.00000
287 4.5022 0.00000
288 4.5373 0.00000
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290 4.8186 0.00000
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295 5.2281 0.00000
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297 5.3127 0.00000
298 5.3813 0.00000
299 5.4366 0.00000
300 5.4920 0.00000
301 5.6021 0.00000
302 5.6087 0.00000
303 5.7155 0.00000
304 5.7336 0.00000
305 5.8466 0.00000
306 5.8815 0.00000
307 5.9249 0.00000
308 6.0084 0.00000
309 6.0628 0.00000
310 6.0983 0.00000
311 6.1953 0.00000
312 6.2172 0.00000
313 6.2321 0.00000
314 6.2345 0.00000
315 6.3177 0.00000
316 6.3459 0.00000
317 6.3599 0.00000
318 6.4142 0.00000
319 6.4207 0.00000
320 6.4703 0.00000
321 6.5228 0.00000
322 6.5608 0.00000
323 6.5870 0.00000
324 6.5960 0.00000
325 6.6202 0.00000
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335 6.9070 0.00000
336 6.9260 0.00000
337 6.9451 0.00000
338 7.0066 0.00000
339 7.0313 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.989 -0.000 -0.001 14.909 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
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0.200 -0.118 5.979 0.059 -0.119 -1.969 -0.015 0.046
0.016 -0.011 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57519.71857 57481.89292-69063.90002 -65.65887 413.28750 -164.57098
Hartree 67455.70955 67168.56032-56769.15351 4.97994 454.15618 -106.27023
E(xc) -2611.10694 -2609.67714 -2611.15226 0.63452 -0.12249 -0.47305
Local ************************117928.71379 69.38227 -887.12175 235.93683
n-local -800.71616 -794.93068 -782.23903 -10.47468 -5.29230 1.24832
augment 335.39792 332.14415 329.92601 0.69988 1.82029 2.01296
Kinetic 10530.61410 10479.27943 10443.09282 8.86018 27.62194 28.50359
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.7108143 -22.6203445 -41.1149935 8.4232246 4.3493716 -3.6125516
in kB -12.7560659 -16.2921140 -29.6127302 6.0667571 3.1325985 -2.6019100
external PRESSURE = -19.5536367 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.110E+02 0.734E+02 -.417E+01 -.102E+02 -.733E+02 -.446E+00 -.734E+00 -.427E-01 -.377E-04 -.100E-03 -.273E-03
0.235E+01 0.779E+01 0.231E+03 -.251E+01 -.759E+01 -.231E+03 0.796E-01 -.261E+00 -.306E+00 -.499E-05 -.404E-04 0.168E-03
0.457E+02 0.566E+02 -.455E+03 -.455E+02 -.578E+02 0.455E+03 -.350E+00 0.110E+01 -.164E+00 0.820E-04 -.230E-03 0.413E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.229E-04 0.116E-04 0.189E-03
0.171E+02 -.960E+00 -.770E+02 -.143E+02 0.221E+01 0.776E+02 -.283E+01 -.744E+00 -.114E+01 -.787E-04 -.110E-04 -.417E-03
0.817E+01 0.266E+00 0.375E+03 -.799E+01 -.879E-01 -.375E+03 -.184E+00 -.169E+00 0.298E+00 -.356E-04 -.522E-04 0.434E-03
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0.664E+01 -.217E+01 0.373E+03 -.658E+01 0.216E+01 -.374E+03 -.735E-01 -.255E-01 0.384E+00 -.521E-04 0.839E-04 0.413E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.279E-04 0.718E-04 -.213E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.939E-05 -.805E-04 -.250E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.287E-04 -.365E-04 -.869E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.292E-04 -.422E-04 0.499E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.247E-04 0.798E-04 -.148E-03
-.330E+02 0.386E+02 -.263E+02 0.388E+02 -.417E+02 0.217E+02 -.573E+01 0.303E+01 0.454E+01 0.248E-04 -.502E-04 -.995E-05
0.452E+02 0.548E+02 -.963E+02 -.510E+02 -.594E+02 0.930E+02 0.577E+01 0.465E+01 0.332E+01 -.666E-05 -.918E-04 0.466E-04
0.466E+02 -.768E+02 -.146E+03 -.516E+02 0.836E+02 0.146E+03 0.495E+01 -.673E+01 0.450E+00 -.867E-04 -.557E-04 0.141E-03
-.245E+02 0.749E+02 -.162E+03 0.269E+02 -.827E+02 0.163E+03 -.241E+01 0.776E+01 -.480E+00 0.407E-04 0.142E-04 0.252E-03
0.367E+02 -.391E+01 -.194E+03 -.414E+02 0.138E+01 0.200E+03 0.493E+01 0.249E+01 -.611E+01 0.154E-04 0.534E-04 0.281E-03
-.903E+02 -.825E+01 -.156E+03 0.976E+02 0.925E+01 0.156E+03 -.787E+01 -.881E+00 -.899E+00 -.498E-04 0.511E-04 0.165E-03
-.536E+02 0.228E+02 -.139E+03 0.614E+02 -.270E+02 0.140E+03 -.732E+01 0.409E+01 -.150E+01 -.142E-03 0.610E-04 0.147E-03
0.284E+02 -.318E+02 -.670E+02 -.295E+02 0.322E+02 0.584E+02 0.875E+00 -.284E+00 0.837E+01 -.661E-04 0.655E-04 0.304E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.376E+02 0.963E+02 0.146E-12 0.682E-12 -.411E-11 0.140E+03 0.377E+02 -.963E+02 -.839E-03 0.134E-02 0.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.015665 0.068327 0.050203
3.63426 1.19171 7.19257 -0.079713 -0.056027 -0.087327
2.94686 0.85438 14.25864 -0.099733 -0.049224 -0.072306
0.97123 3.85722 3.50329 -0.012082 -0.028145 -0.037032
0.90298 3.70573 10.83359 -0.056647 0.505491 -0.574065
3.41744 3.59745 5.35298 -0.004951 0.008479 -0.093417
3.35673 3.37418 12.56635 0.011207 0.020525 0.089444
1.24822 6.13428 8.94548 -0.101698 -0.219417 0.205122
3.69168 6.06675 7.18110 -0.034617 0.005752 0.021548
3.27737 5.74032 14.52406 -0.015851 0.009484 -0.052304
1.09875 8.71490 3.43082 -0.002589 -0.011897 -0.052065
0.85291 8.51974 10.85694 0.399899 -0.169952 -0.024421
3.49687 8.47842 5.34982 -0.013009 -0.033186 -0.098220
3.36647 8.16353 12.63592 0.100721 -0.134101 0.095536
6.08082 1.67149 9.05690 0.019045 -0.056215 -0.227555
8.46497 0.94761 7.21716 0.072012 -0.028436 -0.123580
7.92520 1.18510 14.45048 0.128323 0.040546 -0.055504
5.80672 3.57953 3.47663 0.043162 -0.015960 -0.026426
5.83939 4.12208 10.79654 -0.247713 0.857943 -0.205104
8.24510 3.37049 5.37307 0.016401 0.058986 -0.097133
8.16481 3.43878 12.55398 -0.052784 -0.003980 -0.004970
6.15272 6.59847 9.01979 -0.059718 -0.080198 0.099189
8.52731 5.87548 7.14392 0.059335 0.014211 0.006486
7.98707 6.40271 15.23754 0.068999 -0.113529 -0.117807
5.87792 8.45681 3.45466 0.041622 -0.007166 -0.016593
5.74215 8.99612 10.84903 0.351800 -0.647438 0.582913
8.34349 8.26946 5.30158 -0.001264 0.012450 -0.119876
8.19511 8.34075 12.75769 0.009093 0.121409 -0.088501
9.41029 3.77172 15.24659 -0.016309 -0.110553 0.047500
5.28433 2.08951 15.20352 -0.090198 -0.119544 -0.089390
5.60715 4.94675 16.32307 0.192265 0.019632 0.078643
0.68906 0.15158 2.41805 -0.010782 -0.018529 0.024376
0.78567 0.28331 10.26951 -0.114526 -0.007890 -0.040385
2.92915 2.34931 6.28508 0.005313 0.005308 0.040296
2.93579 1.81674 12.93141 -0.016293 -0.044088 0.010258
1.49618 2.62137 2.51760 0.004343 0.039490 0.014809
1.51343 2.69829 9.71899 -0.026880 -0.151370 -0.061184
4.06631 4.77389 6.27283 0.021166 -0.067311 -0.002368
3.49574 4.24621 13.94714 0.076298 -0.060113 -0.037440
4.52441 3.01355 4.30959 0.029335 -0.022094 0.018467
4.36128 3.65678 11.25752 -0.513813 -0.663127 1.258072
2.16173 4.24702 4.55125 -0.037453 0.020547 0.025314
1.92576 3.96408 12.03208 0.002537 0.016330 -0.025689
2.59657 0.68791 8.34404 0.021297 -0.004043 -0.009790
1.46877 0.69278 14.92862 -0.010616 -0.015543 -0.050817
0.12807 1.41329 7.87155 -0.031605 0.027861 -0.017958
8.73018 2.24758 15.42550 -0.006600 0.072709 0.009834
0.48642 5.07362 2.56712 -0.004688 -0.018137 0.028269
0.68239 5.13945 10.10047 -0.273658 0.157024 -0.451899
2.99592 7.23511 6.28094 -0.014809 0.044858 -0.000164
3.72115 6.70218 13.25809 0.206339 0.075092 0.134256
1.60715 7.43449 2.49554 0.003238 0.003485 0.025829
1.39514 7.58721 9.65202 -0.034689 0.130700 0.043480
4.10124 9.67208 6.28252 0.020165 -0.023965 0.029579
3.66057 9.20009 13.85260 0.011029 0.024232 -0.008643
4.63566 7.89038 4.34491 0.010227 0.002845 0.038244
4.27747 8.48321 11.32740 0.101265 -0.088188 0.019250
2.26703 9.11407 4.49902 -0.014476 0.024304 0.038983
1.81804 8.40930 12.17198 0.041190 -0.125476 -0.019565
2.69151 5.62938 8.39388 0.058807 0.020609 -0.059965
0.27148 6.26216 7.65740 -0.007754 0.063285 -0.068660
8.99388 5.24221 15.91566 0.171578 -0.092731 0.044790
5.42859 9.62889 2.44543 0.011080 -0.013959 0.017706
5.59987 0.78541 10.34024 0.072028 -0.054192 0.245736
7.95691 1.90265 6.00586 -0.027051 0.021526 0.046000
7.64833 1.95475 13.02585 0.011911 0.000755 0.027918
6.33020 2.31104 2.53359 -0.014939 0.025818 0.013074
6.41125 3.16724 9.60722 0.081171 -0.046783 0.204242
8.55761 4.33848 6.64003 -0.012198 -0.084321 -0.025632
8.98370 4.17602 13.72612 0.078235 0.030657 -0.016538
9.49345 3.21236 4.35201 0.047365 -0.032478 0.008189
9.21417 3.18482 11.40914 1.106320 -0.320986 -1.737436
6.97112 3.95283 4.55476 -0.039735 0.013185 0.021031
6.87264 4.24585 12.05227 0.002144 -0.010236 -0.034732
7.38561 0.95345 8.42688 -0.093398 0.027191 0.087241
6.50104 0.95934 15.24602 0.167649 -0.181812 -0.006944
4.94423 1.81539 7.91366 0.080020 0.017988 0.094148
3.83321 1.44671 15.50776 -0.132128 -0.066949 0.002344
5.39188 4.76836 2.47371 -0.007404 -0.005313 -0.003233
5.71996 5.64559 10.25988 -0.194129 0.055859 -0.328515
8.04192 6.78240 5.88734 -0.033060 0.036880 0.011182
8.17254 7.00390 13.71029 0.182277 0.016451 -0.091753
6.37031 7.17392 2.51569 0.011389 0.020396 0.018898
6.31022 8.09821 9.62411 -0.005528 0.124731 -0.041507
8.65981 9.20799 6.59356 0.011721 -0.021809 0.027595
8.64319 9.53467 13.90462 -0.048136 0.073655 0.063050
9.59077 8.13619 4.28109 0.059160 -0.028210 0.025648
9.11864 8.07752 11.38299 -0.717020 0.405352 1.662336
7.07350 8.86620 4.48648 -0.049370 0.038630 0.006193
6.74888 8.83374 12.16378 0.016396 -0.017052 -0.017305
7.55532 6.06459 8.42570 -0.023764 -0.007350 0.003640
6.56149 5.63672 15.20196 -0.062320 -0.228440 -0.307634
5.06044 6.64361 7.82687 0.011784 0.021356 -0.037738
4.17783 5.70061 15.94699 -0.238936 0.020774 -0.271791
5.48232 3.33101 16.19665 0.205867 -0.015159 -0.011287
5.27492 2.59638 13.63941 -0.072391 0.005664 -0.239329
8.07141 7.57857 16.36112 0.084185 0.081600 0.150226
1.18620 3.56481 15.77200 -0.010310 0.003444 -0.019356
1.75881 6.27912 14.77865 0.080085 0.067923 0.323070
6.28812 5.05566 17.83878 -0.317782 0.514846 -0.293475
3.88392 6.49354 18.51303 -0.473310 0.382873 0.627109
0.99677 1.09538 2.51430 0.003199 -0.015959 -0.014589
1.93781 2.90544 1.70088 0.007498 -0.015841 -0.006594
0.92650 5.96792 2.56807 0.010038 0.010592 -0.012697
2.03831 7.68318 1.66149 0.000494 -0.016487 0.002016
5.76374 0.82128 2.53251 0.003311 -0.015011 -0.029297
6.70644 2.57656 1.67841 -0.000070 -0.012081 0.000283
5.76637 5.69054 2.53888 0.013612 0.017782 -0.013007
6.75992 7.42664 1.66255 0.003697 -0.020287 0.001778
5.99528 2.20876 13.09934 0.078276 -0.065903 -0.103149
0.78744 0.13340 14.50523 0.001830 0.017220 0.011361
7.48776 8.34859 16.27833 -0.040507 0.064723 0.001684
1.45504 2.62383 15.81533 0.000045 -0.008370 -0.001104
1.19359 5.96648 15.50852 0.229129 -0.043067 0.116877
7.26197 5.16876 17.91493 -0.593385 0.122173 -0.164026
4.71663 6.02567 18.65220 0.478347 -0.159590 0.320093
3.81106 6.51315 17.54792 -0.249550 0.083261 -0.274567
-----------------------------------------------------------------------------------
total drift: 0.069049 0.098590 0.027162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6327171822 eV
energy without entropy= -846.6443130465 energy(sigma->0) = -846.63658247
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.950 0.478 2.044
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
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 0.620 0.949 0.474 2.043
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 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.957 0.481 2.059
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.623 0.955 0.473 2.051
30 0.631 0.994 0.511 2.136
31 0.620 0.956 0.480 2.055
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.983 0.005 4.222
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
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 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
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 2.977 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 1.234 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.006 4.241
93 1.231 3.007 0.005 4.242
94 1.235 2.962 0.005 4.202
95 1.234 3.005 0.005 4.244
96 1.245 2.989 0.011 4.244
97 1.243 2.961 0.011 4.214
98 1.246 2.958 0.011 4.214
99 1.242 2.964 0.010 4.215
100 1.238 2.952 0.010 4.199
101 1.249 2.951 0.016 4.216
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.147 0.005 0.000 0.153
116 0.159 0.006 0.000 0.165
117 0.157 0.006 0.000 0.164
--------------------------------------------------
tot 108.12 239.35 16.12 363.59
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. 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): 1055.008
User time (sec): 864.664
System time (sec): 190.344
Elapsed time (sec): 1055.751
Maximum memory used (kb): 945544.
Average memory used (kb): N/A
Minor page faults: 309172
Major page faults: 0
Voluntary context switches: 22404