iterations/neb0_image03_iter75_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 2025.07.02 00:30:46
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- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
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 0.836 0.539- 57 1.62 51 1.62 55 1.62 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 0.839 0.355 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 0.823 0.655 0.649- 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 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.509 0.692- 92 1.63 95 1.63 94 1.64 100 1.64
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 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 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 0.387 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.374 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 0.856 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 0.926 0.537 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 0.203 0.557- 17 1.64 21 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 0.925 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 0.706 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 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.149 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 0.846 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 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.678 0.570 0.643- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 31 1.64 10 1.66
95 0.570 0.341 0.689- 30 1.62 31 1.63
96 0.538 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.774 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.543 0.756- 115 0.97 31 1.64
101 0.399 0.654 0.795- 117 0.97 116 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 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.136 0.610 0.667- 99 0.97
115 0.733 0.543 0.761- 100 0.97
116 0.495 0.627 0.801- 101 0.98
117 0.395 0.658 0.754- 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
0.299730130 0.087223940 0.607778170
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344404080 0.344955600 0.536037620
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337354180 0.589700330 0.619060040
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346612580 0.836408870 0.539295110
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814131130 0.123075960 0.617015260
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838709260 0.354669830 0.536031520
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822605170 0.654625680 0.649032440
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842139660 0.857808830 0.544431340
0.967173860 0.387046580 0.650837230
0.541795290 0.212256860 0.647435480
0.575816000 0.508560100 0.692108870
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.297665290 0.185475900 0.551041380
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358521020 0.435797520 0.594615120
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198022570 0.407337800 0.513295550
0.266469850 0.070596270 0.356161400
0.148116310 0.070601980 0.636255130
0.013143400 0.145037230 0.335993460
0.894842750 0.232376450 0.659066650
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387470360 0.688696640 0.566459740
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374433110 0.944320340 0.590873710
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187133420 0.856325580 0.519260080
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925757750 0.537258450 0.679821050
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785371610 0.202768270 0.556532390
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925159670 0.429203940 0.585716070
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705623080 0.436287360 0.514382500
0.757940430 0.097847130 0.359697430
0.667436640 0.096395340 0.650181840
0.507396410 0.186302410 0.337791170
0.391367090 0.149428260 0.661029440
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.846409770 0.719852230 0.584664960
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887289750 0.980109560 0.593646400
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692918130 0.906458430 0.519195660
0.775356140 0.622372230 0.359647080
0.678431310 0.570143690 0.643255540
0.519321740 0.681792840 0.334086530
0.429761180 0.585893760 0.678507570
0.569870230 0.341115020 0.689217000
0.538093000 0.260252720 0.579733500
0.826743780 0.774125160 0.698095900
0.123667790 0.365044800 0.672345210
0.185956700 0.649011520 0.634936300
0.633269880 0.543488990 0.756467620
0.399366520 0.653822350 0.795437610
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
0.615725270 0.224181510 0.557473760
0.077457520 0.012845160 0.618845040
0.769633530 0.855387520 0.694653780
0.150238240 0.268361580 0.674653960
0.136023990 0.609550630 0.666961080
0.732627800 0.542568740 0.760569990
0.494916890 0.626947020 0.801436410
0.394729030 0.657620980 0.754138600
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
0.29973013 0.08722394 0.60777817
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34440408 0.34495560 0.53603762
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33735418 0.58970033 0.61906004
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34661258 0.83640887 0.53929511
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81413113 0.12307596 0.61701526
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83870926 0.35466983 0.53603152
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82260517 0.65462568 0.64903244
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84213966 0.85780883 0.54443134
0.96717386 0.38704658 0.65083723
0.54179529 0.21225686 0.64743548
0.57581600 0.50856010 0.69210887
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29766529 0.18547590 0.55104138
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35852102 0.43579752 0.59461512
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19802257 0.40733780 0.51329555
0.26646985 0.07059627 0.35616140
0.14811631 0.07060198 0.63625513
0.01314340 0.14503723 0.33599346
0.89484275 0.23237645 0.65906665
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38747036 0.68869664 0.56645974
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37443311 0.94432034 0.59087371
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18713342 0.85632558 0.51926008
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92575775 0.53725845 0.67982105
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78537161 0.20276827 0.55653239
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92515967 0.42920394 0.58571607
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70562308 0.43628736 0.51438250
0.75794043 0.09784713 0.35969743
0.66743664 0.09639534 0.65018184
0.50739641 0.18630241 0.33779117
0.39136709 0.14942826 0.66102944
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84640977 0.71985223 0.58466496
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88728975 0.98010956 0.59364640
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69291813 0.90645843 0.51919566
0.77535614 0.62237223 0.35964708
0.67843131 0.57014369 0.64325554
0.51932174 0.68179284 0.33408653
0.42976118 0.58589376 0.67850757
0.56987023 0.34111502 0.68921700
0.53809300 0.26025272 0.57973350
0.82674378 0.77412516 0.69809590
0.12366779 0.36504480 0.67234521
0.18595670 0.64901152 0.63493630
0.63326988 0.54348899 0.75646762
0.39936652 0.65382235 0.79543761
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
0.61572527 0.22418151 0.55747376
0.07745752 0.01284516 0.61884504
0.76963353 0.85538752 0.69465378
0.15023824 0.26836158 0.67465396
0.13602399 0.60955063 0.66696108
0.73262780 0.54256874 0.76056999
0.49491689 0.62694702 0.80143641
0.39472903 0.65762098 0.75413860
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92066630 0.84993798 14.23883248
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35598356 3.36135775 12.55811783
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28728708 5.74622872 14.50314052
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37750390 8.15023568 12.63443326
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93315425 1.19929154 14.45523607
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17265142 3.45601632 12.55797492
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01572801 6.37888211 15.20532431
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20607833 8.35876374 12.75476322
9.42445159 3.77150573 15.24760636
5.27942668 2.06829877 15.16791125
5.61093537 4.95557235 16.21450513
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90054584 1.80733652 12.90962112
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49354355 4.24655049 13.93045275
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92959529 3.96922987 12.02532389
2.59656749 0.68791265 8.34403531
1.44329272 0.68796829 14.90598158
0.12807350 1.41328918 7.87154726
8.71963411 2.26435049 15.44040257
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77563518 6.71088044 13.27083752
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64859604 9.20175958 13.84280020
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82348793 8.34431048 12.16505899
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02087976 5.23521826 15.92663002
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65291229 1.97583891 13.03826274
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01505188 4.18230054 13.72196866
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87581709 4.25132365 12.05078861
7.38561409 0.95345375 8.42687629
6.50371620 0.93930704 15.23225209
4.94423299 1.81539030 7.91366344
3.81360616 1.45607678 15.48638619
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24768765 7.01447048 13.69734359
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64603526 9.55050119 13.90775789
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75201599 8.83282101 12.16354978
7.55531834 6.06459417 8.42569670
6.61085178 5.55566256 15.06998495
5.06043722 6.64360761 7.82687232
4.18773046 5.70913628 15.89585823
5.55299788 3.32393391 16.14675533
5.24335038 2.53598578 13.58181092
8.05605595 7.54332328 16.35476735
1.20505852 3.55711335 15.75148843
1.81202159 6.32417593 14.87508446
6.17078436 5.29593064 17.72228133
3.89155517 6.37105420 18.63525779
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
5.99982406 2.18449637 13.06031686
0.75477086 0.12516735 14.49810357
7.49955540 8.33516972 16.27412647
1.46396949 2.61500111 15.80557709
1.32546129 5.93965639 15.62535075
7.13895972 5.28696342 17.81839034
4.82262855 6.10917239 18.77579575
3.84636598 6.40806927 17.66771780
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4236956E+04 (-0.2386821E+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 = 46270.73863620
-Hartree energ DENC = -76373.11074712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20129490
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01785411
eigenvalues EBANDS = -1933.95045675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.95649775 eV
energy without entropy = 4236.93864364 energy(sigma->0) = 4236.95054638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668329E+04 (-0.4568366E+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 = 46270.73863620
-Hartree energ DENC = -76373.11074712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20129490
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02321033
eigenvalues EBANDS = -6602.28456236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.37225164 eV
energy without entropy = -431.39546197 energy(sigma->0) = -431.37998842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118977E+03 (-0.5097066E+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 = 46270.73863620
-Hartree energ DENC = -76373.11074712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20129490
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01296373
eigenvalues EBANDS = -7114.17205966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.26999554 eV
energy without entropy = -943.28295927 energy(sigma->0) = -943.27431678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215259E+02 (-0.1210747E+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 = 46270.73863620
-Hartree energ DENC = -76373.11074712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20129490
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01279603
eigenvalues EBANDS = -7126.32447842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42258200 eV
energy without entropy = -955.43537803 energy(sigma->0) = -955.42684734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3990030E+00 (-0.3984797E+00)
number of electron 559.9999762 magnetization
augmentation part 51.8869800 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84379E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -76373.11074712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.20129490
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01275406
eigenvalues EBANDS = -7126.72343950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.82158504 eV
energy without entropy = -955.83433911 energy(sigma->0) = -955.82583640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080155E+03 (-0.4702324E+02)
number of electron 559.9999807 magnetization
augmentation part 42.2519886 magnetization
Broyden mixing:
rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01
rms(prec ) = 0.37980E+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 = 46270.73863620
-Hartree energ DENC = -77675.42479380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12143988
PAW double counting = 45928.70553279 -45532.07476614
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.60092546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.80610973 eV
energy without entropy = -847.81770554 energy(sigma->0) = -847.80997500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4660694E+00 (-0.1448426E+01)
number of electron 559.9999809 magnetization
augmentation part 41.5697786 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -77882.61323328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.31046169
PAW double counting = 65633.34324379 -65236.39584390
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5580.45207164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34004030 eV
energy without entropy = -847.35163616 energy(sigma->0) = -847.34390559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3358719E+00 (-0.9691421E-01)
number of electron 559.9999808 magnetization
augmentation part 41.7835718 magnetization
Broyden mixing:
rms(total) = 0.59338E+00 rms(broyden)= 0.59336E+00
rms(prec ) = 0.61065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0863 1.0863 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -77977.74233972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.26187924
PAW double counting = 75675.23373180 -75278.34642400
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.87841874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00416838 eV
energy without entropy = -847.01576424 energy(sigma->0) = -847.00803367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4803295E-01 (-0.4065993E-01)
number of electron 559.9999808 magnetization
augmentation part 41.7085771 magnetization
Broyden mixing:
rms(total) = 0.85393E-01 rms(broyden)= 0.85347E-01
rms(prec ) = 0.96025E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.5211 1.0375 1.0375 1.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78100.15785453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.16758437
PAW double counting = 83519.14161247 -83122.82916275
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.74571804
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95613543 eV
energy without entropy = -846.96773129 energy(sigma->0) = -846.96000072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6817684E-02 (-0.7470601E-02)
number of electron 559.9999809 magnetization
augmentation part 41.6649247 magnetization
Broyden mixing:
rms(total) = 0.59943E-01 rms(broyden)= 0.59913E-01
rms(prec ) = 0.68083E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
2.5540 1.6551 1.0265 1.0265 0.6443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78122.88403185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72708379
PAW double counting = 83098.21654935 -82701.86806226
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.62189519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96295311 eV
energy without entropy = -846.97454897 energy(sigma->0) = -846.96681840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5931821E-04 (-0.6873755E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6786577 magnetization
Broyden mixing:
rms(total) = 0.34286E-01 rms(broyden)= 0.34283E-01
rms(prec ) = 0.43023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.5054 2.2289 1.0360 1.0360 1.0050 1.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78133.04519433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82705912
PAW double counting = 82888.98229236 -82492.55338056
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.64119208
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96301243 eV
energy without entropy = -846.97460829 energy(sigma->0) = -846.96687772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1498513E-02 (-0.6927114E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6787554 magnetization
Broyden mixing:
rms(total) = 0.11952E-01 rms(broyden)= 0.11940E-01
rms(prec ) = 0.21026E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.9415 2.5229 1.1453 1.1453 0.9023 0.9181 0.9181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78149.40083067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96810538
PAW double counting = 82567.28715740 -82170.79338722
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.49295889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96451094 eV
energy without entropy = -846.97610681 energy(sigma->0) = -846.96837623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3795105E-02 (-0.4573430E-03)
number of electron 559.9999808 magnetization
augmentation part 41.6840575 magnetization
Broyden mixing:
rms(total) = 0.13563E-01 rms(broyden)= 0.13557E-01
rms(prec ) = 0.17657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5015
3.1212 2.5428 1.1315 1.1315 1.1460 1.1460 0.8967 0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78161.74480361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03619474
PAW double counting = 82462.52427356 -82065.98009454
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.27127926
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96830605 eV
energy without entropy = -846.97990191 energy(sigma->0) = -846.97217134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4493149E-02 (-0.3049451E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6839674 magnetization
Broyden mixing:
rms(total) = 0.94317E-02 rms(broyden)= 0.94233E-02
rms(prec ) = 0.12234E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5737
3.4338 2.4818 2.0242 1.1286 1.1286 1.0398 0.9065 1.0098 1.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78168.90700271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06003415
PAW double counting = 82511.98769942 -82115.44165346
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.13927966
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97279920 eV
energy without entropy = -846.98439506 energy(sigma->0) = -846.97666448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4571290E-02 (-0.1057180E-03)
number of electron 559.9999809 magnetization
augmentation part 41.6815499 magnetization
Broyden mixing:
rms(total) = 0.33387E-02 rms(broyden)= 0.33328E-02
rms(prec ) = 0.54386E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7009
4.7602 2.7469 2.4958 1.0888 1.0888 1.0699 1.0699 0.9032 0.9032 0.8819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78176.41525266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09375323
PAW double counting = 82599.39892119 -82202.86104008
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.66115522
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97737049 eV
energy without entropy = -846.98896635 energy(sigma->0) = -846.98123577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2598526E-02 (-0.4546836E-04)
number of electron 559.9999809 magnetization
augmentation part 41.6804065 magnetization
Broyden mixing:
rms(total) = 0.36399E-02 rms(broyden)= 0.36385E-02
rms(prec ) = 0.43420E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7222
5.3389 2.8318 2.4709 1.0542 1.0542 1.2773 1.0111 1.0111 1.0935 0.9287
0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78181.00856221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09936687
PAW double counting = 82627.16806772 -82230.63440753
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.07183692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97996901 eV
energy without entropy = -846.99156488 energy(sigma->0) = -846.98383430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1134678E-02 (-0.2192559E-04)
number of electron 559.9999809 magnetization
augmentation part 41.6803939 magnetization
Broyden mixing:
rms(total) = 0.25669E-02 rms(broyden)= 0.25651E-02
rms(prec ) = 0.30375E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7024
5.6080 2.8214 2.4548 1.4689 1.0258 1.0258 1.1330 1.1330 1.0457 1.0457
0.8335 0.8335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78182.21688133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09401503
PAW double counting = 82610.76740674 -82214.23463745
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.85840974
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98110369 eV
energy without entropy = -846.99269955 energy(sigma->0) = -846.98496898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6849352E-03 (-0.3191230E-05)
number of electron 559.9999809 magnetization
augmentation part 41.6807245 magnetization
Broyden mixing:
rms(total) = 0.14013E-02 rms(broyden)= 0.14010E-02
rms(prec ) = 0.17814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
6.7234 3.1468 2.4952 2.4952 0.9762 0.9762 1.1785 1.1785 0.8841 1.0035
1.0035 0.9814 0.9814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78182.87719183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09068518
PAW double counting = 82599.78683992 -82203.25423632
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.19528863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98178862 eV
energy without entropy = -846.99338449 energy(sigma->0) = -846.98565391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5661070E-03 (-0.4228990E-05)
number of electron 559.9999809 magnetization
augmentation part 41.6810458 magnetization
Broyden mixing:
rms(total) = 0.67183E-03 rms(broyden)= 0.67094E-03
rms(prec ) = 0.84021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8549
7.0829 3.4537 2.6222 2.4867 0.9921 0.9921 1.1856 1.1856 1.0167 1.0167
1.1023 1.1023 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78183.61888716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08844393
PAW double counting = 82593.97744197 -82197.44556779
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.45118874
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98235473 eV
energy without entropy = -846.99395060 energy(sigma->0) = -846.98622002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1148342E-03 (-0.3012762E-05)
number of electron 559.9999809 magnetization
augmentation part 41.6807827 magnetization
Broyden mixing:
rms(total) = 0.67632E-03 rms(broyden)= 0.67531E-03
rms(prec ) = 0.75458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
7.3597 3.6394 2.8243 2.4801 1.2204 1.2204 0.9825 0.9825 1.2689 1.0172
1.0172 0.9065 0.9065 0.7822 0.7822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78183.81276454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09093989
PAW double counting = 82595.27118095 -82198.73937055
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.25985837
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98246957 eV
energy without entropy = -846.99406543 energy(sigma->0) = -846.98633485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3877412E-04 (-0.3537619E-06)
number of electron 559.9999809 magnetization
augmentation part 41.6809234 magnetization
Broyden mixing:
rms(total) = 0.58837E-03 rms(broyden)= 0.58833E-03
rms(prec ) = 0.63519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8286
7.3861 3.8245 2.8206 2.4498 1.8196 0.9740 0.9740 1.1811 1.1811 1.0492
1.0492 0.8640 0.8762 0.8762 0.9656 0.9656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78183.87514380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09088078
PAW double counting = 82594.58604795 -82198.05311722
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.19857911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98250834 eV
energy without entropy = -846.99410421 energy(sigma->0) = -846.98637363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1905236E-04 (-0.2071324E-06)
number of electron 559.9999809 magnetization
augmentation part 41.6809598 magnetization
Broyden mixing:
rms(total) = 0.27618E-03 rms(broyden)= 0.27608E-03
rms(prec ) = 0.31068E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8963
7.7012 4.6440 2.9479 2.4963 2.2825 0.9922 0.9922 1.1455 1.1455 1.0081
1.0081 1.1166 1.0374 1.0374 0.9858 0.8477 0.8477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78183.92138878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09144401
PAW double counting = 82597.07240439 -82200.53895462
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.15343545
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98252739 eV
energy without entropy = -846.99412326 energy(sigma->0) = -846.98639268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8634590E-05 (-0.1609933E-06)
number of electron 559.9999809 magnetization
augmentation part 41.6809598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46270.73863620
-Hartree energ DENC = -78183.98809163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09232730
PAW double counting = 82597.62187879 -82201.08821446
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.08783909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98253603 eV
energy without entropy = -846.99413189 energy(sigma->0) = -846.98640132
--------------------------------------------------------------------------------------------------------
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 -90.3496 2 -90.3215 3 -90.2742 4 -89.9539 5 -90.0895
6 -90.2304 7 -90.4529 8 -90.1950 9 -90.2577 10 -90.2349
11 -89.9265 12 -90.4836 13 -90.2177 14 -90.3872 15 -90.4882
16 -90.3039 17 -91.2496 18 -89.9683 19 -90.4393 20 -90.2021
21 -90.5206 22 -90.2696 23 -90.1878 24 -90.7190 25 -89.9477
26 -90.6313 27 -90.1959 28 -91.2363 29 -90.8244 30 -90.6983
31 -90.5483 32 -75.4380 33 -76.3890 34 -76.1670 35 -76.0382
36 -76.4502 37 -76.1538 38 -76.1565 39 -75.9650 40 -76.0658
41 -76.2864 42 -76.0745 43 -75.7411 44 -76.2247 45 -76.3530
46 -76.2278 47 -76.8105 48 -75.4653 49 -75.9983 50 -76.1153
51 -76.2224 52 -76.4176 53 -76.2047 54 -76.1748 55 -76.2287
56 -76.0536 57 -76.3852 58 -76.0547 59 -76.3844 60 -76.1374
61 -76.0863 62 -76.5534 63 -75.4679 64 -76.5514 65 -76.1491
66 -76.9921 67 -76.5037 68 -76.4649 69 -76.1309 70 -76.6671
71 -76.0767 72 -76.4080 73 -76.0615 74 -76.5874 75 -76.3015
76 -76.8384 77 -76.3160 78 -76.4287 79 -75.4913 80 -76.1417
81 -76.1007 82 -76.5702 83 -76.4860 84 -76.2792 85 -76.1765
86 -77.0206 87 -76.0522 88 -76.5720 89 -76.0440 90 -76.5471
91 -76.2012 92 -76.3206 93 -76.2103 94 -76.3967 95 -76.6202
96 -76.6056 97 -76.3870 98 -76.4117 99 -76.0448 100 -76.4145
101 -74.4535 102 -38.9252 103 -40.6564 104 -38.9599 105 -40.6098
106 -38.9398 107 -40.7061 108 -38.9665 109 -40.6857 110 -40.5173
111 -40.3465 112 -40.6369 113 -40.2992 114 -40.1294 115 -40.6372
116 -38.4282 117 -38.6098
E-fermi : -1.0326 XC(G=0): -6.1399 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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254 -3.2160 2.00000
255 -3.2027 2.00000
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258 -3.1360 2.00000
259 -3.1118 2.00000
260 -3.0950 2.00000
261 -3.0710 2.00000
262 -3.0512 2.00000
263 -3.0413 2.00000
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265 -3.0081 2.00000
266 -2.9802 2.00000
267 -2.9614 2.00000
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270 -2.8598 2.00000
271 -2.8244 2.00000
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275 -2.6704 2.00000
276 -2.5604 2.00000
277 -2.5046 2.00000
278 -2.4856 2.00000
279 -2.4264 2.00000
280 -1.2009 1.99994
281 2.5175 -0.00000
282 3.1327 -0.00000
283 3.6236 -0.00000
284 4.0512 -0.00000
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286 4.4725 0.00000
287 4.5060 0.00000
288 4.5435 0.00000
289 4.6099 0.00000
290 4.8302 0.00000
291 4.8573 0.00000
292 5.1415 0.00000
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294 5.1762 0.00000
295 5.2306 0.00000
296 5.2729 0.00000
297 5.3384 0.00000
298 5.3889 0.00000
299 5.4515 0.00000
300 5.5087 0.00000
301 5.6034 0.00000
302 5.6227 0.00000
303 5.7049 0.00000
304 5.7441 0.00000
305 5.8492 0.00000
306 5.9028 0.00000
307 5.9713 0.00000
308 6.0060 0.00000
309 6.0724 0.00000
310 6.1239 0.00000
311 6.1891 0.00000
312 6.2125 0.00000
313 6.2217 0.00000
314 6.2521 0.00000
315 6.3146 0.00000
316 6.3343 0.00000
317 6.3577 0.00000
318 6.4053 0.00000
319 6.4419 0.00000
320 6.4983 0.00000
321 6.5239 0.00000
322 6.5585 0.00000
323 6.5691 0.00000
324 6.6054 0.00000
325 6.6133 0.00000
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327 6.6844 0.00000
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331 6.7999 0.00000
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333 6.8467 0.00000
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335 6.8863 0.00000
336 6.9308 0.00000
337 6.9724 0.00000
338 7.0028 0.00000
339 7.0487 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
19.215 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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-0.000 -0.000 -0.001 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 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 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 0.667 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 57927.88053 57776.51471-69433.84533 -59.42852 450.51179 -207.01765
Hartree 67834.93814 67470.26477-57121.09447 6.36176 477.20641 -137.81446
E(xc) -2611.13225 -2609.80964 -2611.30724 0.68317 -0.12958 -0.48352
Local ************************118650.11559 65.18178 -948.20343 310.79844
n-local -799.90087 -794.60970 -781.33650 -10.72625 -4.41405 0.78985
augment 335.04774 332.19449 329.82683 0.45642 1.71723 2.03681
Kinetic 10528.25194 10481.41256 10444.52557 4.85528 25.82460 28.89720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7337998 -23.7884367 -39.5183372 7.3836466 2.5129734 -2.7933353
in kB -12.0523794 -17.1334226 -28.4627518 5.3180097 1.8099481 -2.0118764
external PRESSURE = -19.2161846 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
-----------------------------------------------------------------------------------------------
0.487E+01 0.114E+02 0.740E+02 -.436E+01 -.104E+02 -.739E+02 -.471E+00 -.789E+00 -.162E-01 -.537E-04 -.112E-03 -.245E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.765E-01 -.262E+00 -.295E+00 0.149E-04 -.296E-04 0.207E-03
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0.179E+02 -.592E+00 -.763E+02 -.151E+02 0.194E+01 0.770E+02 -.294E+01 -.810E+00 -.125E+01 -.861E-04 -.305E-04 -.410E-03
0.816E+01 0.293E+00 0.376E+03 -.798E+01 -.107E+00 -.376E+03 -.184E+00 -.173E+00 0.302E+00 -.218E-04 -.628E-04 0.455E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.271E-04 0.620E-04 -.230E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.441E-05 -.486E-04 -.354E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.183E-04 -.396E-04 -.885E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.195E-04 -.222E-04 -.117E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.192E-04 0.706E-04 -.156E-03
-.350E+02 0.366E+02 -.271E+02 0.409E+02 -.394E+02 0.227E+02 -.591E+01 0.271E+01 0.431E+01 0.352E-04 -.556E-04 -.233E-04
0.442E+02 0.549E+02 -.982E+02 -.499E+02 -.596E+02 0.950E+02 0.581E+01 0.466E+01 0.318E+01 -.119E-04 -.892E-04 0.475E-04
0.442E+02 -.784E+02 -.146E+03 -.490E+02 0.852E+02 0.146E+03 0.469E+01 -.687E+01 0.420E+00 -.887E-04 -.438E-04 0.143E-03
-.238E+02 0.753E+02 -.164E+03 0.262E+02 -.832E+02 0.165E+03 -.234E+01 0.781E+01 -.568E+00 0.383E-04 0.200E-04 0.268E-03
0.342E+02 0.270E+01 -.200E+03 -.385E+02 -.581E+01 0.207E+03 0.431E+01 0.312E+01 -.636E+01 0.177E-04 0.380E-04 0.310E-03
-.912E+02 0.361E+00 -.160E+03 0.994E+02 -.294E+00 0.161E+03 -.821E+01 -.111E-02 -.109E+01 -.502E-04 0.452E-04 0.189E-03
-.602E+02 0.441E+01 -.136E+03 0.678E+02 -.659E+01 0.138E+03 -.776E+01 0.220E+01 -.136E+01 -.136E-03 0.381E-04 0.143E-03
0.275E+02 -.293E+02 -.639E+02 -.284E+02 0.298E+02 0.554E+02 0.636E+00 -.385E+00 0.834E+01 -.860E-04 0.545E-04 0.291E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.351E+02 0.996E+02 0.171E-12 -.387E-12 -.315E-11 0.140E+03 0.352E+02 -.996E+02 -.364E-03 0.855E-03 0.235E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.040062 0.111680 0.015733
3.63426 1.19171 7.19257 -0.080202 -0.055489 -0.100474
2.92067 0.84994 14.23883 -0.016698 -0.019407 -0.007102
0.97123 3.85722 3.50329 -0.010956 -0.026911 -0.043549
0.90298 3.70573 10.83359 -0.068722 0.533087 -0.619432
3.41744 3.59745 5.35298 -0.004865 0.013247 -0.098814
3.35598 3.36136 12.55812 -0.041877 -0.001197 0.062838
1.24822 6.13428 8.94548 -0.105649 -0.189156 0.229279
3.69168 6.06675 7.18110 -0.043793 0.004046 0.024244
3.28729 5.74623 14.50314 -0.022305 -0.030392 -0.016901
1.09875 8.71490 3.43082 -0.001643 -0.013057 -0.057989
0.85291 8.51974 10.85694 0.482672 -0.387542 -0.019836
3.49687 8.47842 5.34982 -0.015261 -0.037534 -0.102989
3.37750 8.15024 12.63443 -0.033691 0.019770 0.062968
6.08082 1.67149 9.05690 0.023814 -0.043424 -0.246357
8.46497 0.94761 7.21716 0.067647 -0.032237 -0.138449
7.93315 1.19929 14.45524 -0.008868 0.010550 0.021276
5.80672 3.57953 3.47663 0.042844 -0.014401 -0.031128
5.83939 4.12208 10.79654 -0.236696 0.872172 -0.193207
8.24510 3.37049 5.37307 0.018026 0.064828 -0.102092
8.17265 3.45602 12.55797 -0.023692 -0.012208 -0.007178
6.15272 6.59847 9.01979 -0.057158 -0.092738 0.089932
8.52731 5.87548 7.14392 0.071499 0.016392 0.007274
8.01573 6.37888 15.20532 -0.021849 -0.050008 -0.051706
5.87792 8.45681 3.45466 0.041369 -0.007553 -0.020342
5.74215 8.99612 10.84903 0.386952 -0.657892 0.571781
8.34349 8.26946 5.30158 -0.000223 0.008611 -0.125467
8.20608 8.35876 12.75476 0.013462 -0.083858 0.008916
9.42445 3.77151 15.24761 -0.009435 -0.005361 0.041900
5.27943 2.06830 15.16791 0.018546 0.032684 -0.014628
5.61094 4.95557 16.21451 0.026617 0.074749 -0.039160
0.68906 0.15158 2.41805 -0.010873 -0.018715 0.026404
0.78567 0.28331 10.26951 -0.076932 -0.056823 0.071038
2.92915 2.34931 6.28508 0.006039 0.001164 0.045490
2.90055 1.80734 12.90962 -0.019470 0.032940 0.018311
1.49618 2.62137 2.51760 0.004104 0.040116 0.017390
1.51343 2.69829 9.71899 -0.030279 -0.182123 -0.075119
4.06631 4.77389 6.27283 0.022899 -0.068097 -0.002048
3.49354 4.24655 13.93045 0.081299 -0.092282 -0.015404
4.52441 3.01355 4.30959 0.028737 -0.022677 0.021107
4.36128 3.65678 11.25752 -0.444799 -0.655336 1.121730
2.16173 4.24702 4.55125 -0.035528 0.019768 0.028263
1.92960 3.96923 12.02532 0.026724 0.016665 -0.001044
2.59657 0.68791 8.34404 0.014449 -0.006192 0.000479
1.44329 0.68797 14.90598 0.017945 -0.003226 0.009585
0.12807 1.41329 7.87155 -0.026191 0.021196 -0.002744
8.71963 2.26435 15.44040 0.021365 -0.009325 -0.015167
0.48642 5.07362 2.56712 -0.004856 -0.018816 0.031203
0.68239 5.13945 10.10047 -0.289828 0.161574 -0.473392
2.99592 7.23511 6.28094 -0.012711 0.046712 -0.000622
3.77564 6.71088 13.27084 -0.006436 0.019879 -0.065309
1.60715 7.43449 2.49554 0.002966 0.005286 0.028596
1.39514 7.58721 9.65202 -0.062058 0.129160 -0.051358
4.10124 9.67208 6.28252 0.020926 -0.019519 0.034839
3.64860 9.20176 13.84280 -0.008527 0.025938 0.002413
4.63566 7.89038 4.34491 0.010287 0.003852 0.040127
4.27747 8.48321 11.32740 0.218673 -0.043481 -0.093408
2.26703 9.11407 4.49902 -0.012421 0.025355 0.042099
1.82349 8.34431 12.16506 -0.009489 0.049577 -0.015045
2.69151 5.62938 8.39388 0.067913 0.017766 -0.066165
0.27148 6.26216 7.65740 -0.017265 0.058857 -0.080076
9.02088 5.23522 15.92663 -0.042284 -0.013268 -0.018427
5.42859 9.62889 2.44543 0.011799 -0.013985 0.018929
5.59987 0.78541 10.34024 0.072077 -0.062923 0.263986
7.95691 1.90265 6.00586 -0.025915 0.017882 0.052013
7.65291 1.97584 13.03826 -0.001321 0.007500 0.005015
6.33020 2.31104 2.53359 -0.014577 0.026012 0.014345
6.41125 3.16724 9.60722 0.083523 -0.051166 0.211661
8.55761 4.33848 6.64003 -0.013895 -0.087080 -0.025667
9.01505 4.18230 13.72197 0.031099 0.010464 -0.017677
9.49345 3.21236 4.35201 0.045418 -0.033595 0.011487
9.21417 3.18482 11.40914 1.094023 -0.323272 -1.749354
6.97112 3.95283 4.55476 -0.038459 0.012484 0.023189
6.87582 4.25132 12.05079 -0.010666 -0.003653 -0.014914
7.38561 0.95345 8.42688 -0.096052 0.027002 0.094791
6.50372 0.93931 15.23225 0.003126 -0.011831 -0.049680
4.94423 1.81539 7.91366 0.083654 0.016412 0.101706
3.81361 1.45608 15.48639 -0.023103 0.009965 -0.039497
5.39188 4.76836 2.47371 -0.006322 -0.005810 -0.001442
5.71996 5.64559 10.25988 -0.203091 0.059097 -0.332522
8.04192 6.78240 5.88734 -0.034317 0.038201 0.011450
8.24769 7.01447 13.69734 0.024295 0.022856 -0.012416
6.37031 7.17392 2.51569 0.011823 0.021439 0.020089
6.31022 8.09821 9.62411 -0.009523 0.137787 -0.029562
8.65981 9.20799 6.59356 0.011999 -0.016245 0.033244
8.64604 9.55050 13.90776 0.017318 0.019815 -0.021244
9.59077 8.13619 4.28109 0.057532 -0.027455 0.028575
9.11864 8.07752 11.38299 -0.611922 0.566722 1.494336
7.07350 8.86620 4.48648 -0.048087 0.039517 0.008619
6.75202 8.83282 12.16355 0.020290 0.009532 0.020773
7.55532 6.06459 8.42570 -0.029641 -0.005081 0.007628
6.61085 5.55566 15.06998 0.000647 -0.000812 -0.068046
5.06044 6.64361 7.82687 0.016651 0.024614 -0.033899
4.18773 5.70914 15.89586 0.110785 -0.006934 0.060705
5.55300 3.32393 16.14676 0.065209 0.006385 -0.063922
5.24335 2.53599 13.58181 -0.022421 -0.074096 -0.000504
8.05606 7.54332 16.35477 -0.045908 -0.055032 -0.014350
1.20506 3.55711 15.75149 0.023726 -0.008019 0.004328
1.81202 6.32418 14.87508 -0.055818 -0.024370 -0.002342
6.17078 5.29593 17.72228 0.029016 0.039259 -0.125383
3.89156 6.37105 18.63526 -0.119603 0.165735 0.588818
0.99677 1.09538 2.51430 0.003719 -0.015074 -0.015169
1.93781 2.90544 1.70088 0.007875 -0.015190 -0.008159
0.92650 5.96792 2.56807 0.010627 0.010909 -0.013572
2.03831 7.68318 1.66149 0.000830 -0.017009 0.000443
5.76374 0.82128 2.53251 0.003488 -0.014514 -0.029559
6.70644 2.57656 1.67841 0.000038 -0.011617 0.000148
5.76637 5.69054 2.53888 0.013503 0.017675 -0.013379
6.75992 7.42664 1.66255 0.003898 -0.020209 0.001864
5.99982 2.18450 13.06032 -0.001165 -0.000740 -0.056872
0.75477 0.12517 14.49810 0.029731 0.005415 -0.001255
7.49956 8.33517 16.27413 -0.016752 -0.044896 -0.049446
1.46397 2.61500 15.80558 0.039136 -0.030660 0.010935
1.32546 5.93966 15.62535 0.055751 0.011180 0.107200
7.13896 5.28696 17.81839 0.002384 0.065322 0.064250
4.82263 6.10917 18.77580 -0.152611 0.026242 0.091261
3.84637 6.40807 17.66772 -0.268129 0.098468 -0.225041
-----------------------------------------------------------------------------------
total drift: 0.035512 0.069279 0.021120
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9825360265 eV
energy without entropy= -846.9941318921 energy(sigma->0) = -846.98640132
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.970 0.494 2.088
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 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.030
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.625 0.960 0.476 2.061
30 0.629 0.979 0.495 2.102
31 0.625 0.971 0.490 2.086
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.977 0.006 4.219
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 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
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 1.238 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.201
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.988 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
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 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.230
93 1.231 3.007 0.005 4.242
94 1.237 2.974 0.006 4.217
95 1.234 2.993 0.005 4.232
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.010 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.965 0.010 4.217
100 1.241 2.964 0.010 4.216
101 1.249 2.943 0.016 4.208
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 0.153
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 0.157
115 0.151 0.006 0.000 0.157
116 0.155 0.006 0.000 0.161
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.14 239.35 16.13 363.62
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1060.803
User time (sec): 872.851
System time (sec): 187.952
Elapsed time (sec): 1061.819
Maximum memory used (kb): 945220.
Average memory used (kb): N/A
Minor page faults: 311711
Major page faults: 0
Voluntary context switches: 23507