iterations/neb0_image03_iter81_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 03:54:50
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 0.299 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 1.60 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 0.345 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 0.338 0.589 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 0.346 0.837 0.539- 51 1.62 57 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 0.654 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- 82 1.64 90 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 1.68
30 0.542 0.212 0.647- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.577 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 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 0.297 0.186 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 0.435 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.408 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 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 1.68
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 0.387 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 0.925 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- 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 0.926 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 0.150 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 0.847 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 0.888 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 0.679 0.569 0.642- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.587 0.678- 31 1.64 10 1.66
95 0.571 0.341 0.689- 30 1.61 31 1.64
96 0.537 0.259 0.579- 110 0.98 30 1.65
97 0.826 0.773 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 0.547 0.756- 115 0.97 31 1.64
101 0.397 0.651 0.797- 117 0.98 116 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 0.615 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.694- 97 0.97
113 0.151 0.268 0.675- 98 0.98
114 0.139 0.610 0.668- 99 0.97
115 0.732 0.545 0.760- 100 0.97
116 0.494 0.629 0.802- 101 0.98
117 0.391 0.658 0.756- 101 0.98
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
0.299366720 0.087297170 0.607653690
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344340230 0.344892770 0.536084080
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337594000 0.589464630 0.618868070
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346239950 0.836545640 0.539301040
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814074640 0.123238010 0.617065480
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838757100 0.354865630 0.536028730
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822962330 0.653952270 0.648676390
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842240400 0.857573880 0.544400130
0.967451050 0.386977740 0.650887250
0.541860980 0.212338180 0.647215420
0.576700110 0.509278170 0.691569610
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.296754560 0.185637530 0.550913750
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358888450 0.435339750 0.594652290
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198174690 0.407585370 0.513285870
0.266469850 0.070596270 0.356161400
0.147937090 0.070402590 0.636246890
0.013143400 0.145037230 0.335993460
0.894899030 0.232374690 0.659132260
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386941870 0.688584000 0.566156080
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374100070 0.944362060 0.590867210
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186900430 0.856467600 0.519285150
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925449100 0.536945230 0.679922260
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785322670 0.203265370 0.556663220
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925788960 0.429341310 0.585643250
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705580410 0.436296180 0.514345710
0.757940430 0.097847130 0.359697430
0.667297520 0.096280940 0.650018980
0.507396410 0.186302410 0.337791170
0.390949270 0.150190520 0.660810880
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.847225060 0.719994330 0.584522770
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887575540 0.980304930 0.593576320
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692965070 0.906422070 0.519215820
0.775356140 0.622372230 0.359647080
0.678918720 0.569487330 0.642242300
0.519321740 0.681792840 0.334086530
0.430397060 0.586581580 0.678404190
0.571210950 0.341392290 0.688694310
0.537266110 0.258830620 0.579407170
0.825917500 0.772975240 0.698029560
0.124110280 0.364944240 0.672279810
0.186202270 0.648624530 0.635195330
0.633155830 0.546986770 0.755612270
0.397281810 0.651438420 0.797155720
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
0.615404510 0.223959070 0.557149620
0.077253880 0.012716300 0.618795800
0.769650460 0.854786540 0.694390240
0.150726910 0.268207080 0.674651500
0.138500930 0.609634100 0.667948660
0.732179470 0.544603910 0.760270670
0.494233310 0.629485190 0.802170020
0.391374620 0.658349210 0.755685910
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
0.29936672 0.08729717 0.60765369
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34434023 0.34489277 0.53608408
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33759400 0.58946463 0.61886807
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34623995 0.83654564 0.53930104
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81407464 0.12323801 0.61706548
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83875710 0.35486563 0.53602873
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82296233 0.65395227 0.64867639
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84224040 0.85757388 0.54440013
0.96745105 0.38697774 0.65088725
0.54186098 0.21233818 0.64721542
0.57670011 0.50927817 0.69156961
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29675456 0.18563753 0.55091375
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35888845 0.43533975 0.59465229
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19817469 0.40758537 0.51328587
0.26646985 0.07059627 0.35616140
0.14793709 0.07040259 0.63624689
0.01314340 0.14503723 0.33599346
0.89489903 0.23237469 0.65913226
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38694187 0.68858400 0.56615608
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37410007 0.94436206 0.59086721
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18690043 0.85646760 0.51928515
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92544910 0.53694523 0.67992226
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78532267 0.20326537 0.55666322
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92578896 0.42934131 0.58564325
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70558041 0.43629618 0.51434571
0.75794043 0.09784713 0.35969743
0.66729752 0.09628094 0.65001898
0.50739641 0.18630241 0.33779117
0.39094927 0.15019052 0.66081088
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84722506 0.71999433 0.58452277
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88757554 0.98030493 0.59357632
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69296507 0.90642207 0.51921582
0.77535614 0.62237223 0.35964708
0.67891872 0.56948733 0.64224230
0.51932174 0.68179284 0.33408653
0.43039706 0.58658158 0.67840419
0.57121095 0.34139229 0.68869431
0.53726611 0.25883062 0.57940717
0.82591750 0.77297524 0.69802956
0.12411028 0.36494424 0.67227981
0.18620227 0.64862453 0.63519533
0.63315583 0.54698677 0.75561227
0.39728181 0.65143842 0.79715572
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
0.61540451 0.22395907 0.55714962
0.07725388 0.01271630 0.61879580
0.76965046 0.85478654 0.69439024
0.15072691 0.26820708 0.67465150
0.13850093 0.60963410 0.66794866
0.73217947 0.54460391 0.76027067
0.49423331 0.62948519 0.80217002
0.39137462 0.65834921 0.75568591
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91712512 0.85065156 14.23591620
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35536139 3.36074552 12.55920628
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28962397 5.74393198 14.49864311
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37387287 8.15156841 12.63457219
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93260380 1.20087061 14.45641260
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17311758 3.45792426 12.55790956
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01920829 6.37232018 15.19698289
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20705997 8.35647431 12.75403204
9.42715262 3.77083493 15.24877821
5.28006678 2.06909117 15.16275575
5.61955042 4.96256946 16.20187152
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89167139 1.80891150 12.90663104
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49712390 4.24208983 13.93132356
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93107760 3.97164227 12.02509711
2.59656749 0.68791265 8.34403531
1.44154634 0.68602537 14.90578854
0.12807350 1.41328918 7.87154726
8.72018252 2.26433334 15.44193966
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77048540 6.70978284 13.26372347
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64535079 9.20216611 13.84264792
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82121760 8.34569436 12.16564632
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01787217 5.23216614 15.92900113
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65243540 1.98068281 13.04132779
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.02118388 4.18363911 13.72026266
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87540130 4.25140959 12.04992670
7.38561409 0.95345375 8.42687629
6.50236057 0.93819229 15.22843666
4.94423299 1.81539030 7.91366344
3.80953479 1.46350449 15.48126584
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25563210 7.01585515 13.69401241
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64882009 9.55240494 13.90611608
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75247339 8.83246671 12.16402208
7.55531834 6.06459417 8.42569670
6.61560126 5.54926678 15.04624709
5.06043722 6.64360761 7.82687232
4.19392668 5.71583862 15.89343627
5.56606228 3.32663572 16.13450991
5.23529290 2.52212839 13.57416577
8.04800441 7.53211809 16.35321316
1.20937028 3.55613346 15.74995626
1.81441450 6.32040498 14.88115293
6.16967302 5.33001412 17.70224247
3.87124109 6.34782442 18.67550912
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
5.99669847 2.18232884 13.05272301
0.75278653 0.12391170 14.49694999
7.49972037 8.32931358 16.26795234
1.46873124 2.61349561 15.80551945
1.34959738 5.94046975 15.64848746
7.13459105 5.30679477 17.81137797
4.81596753 6.13390513 18.79298253
3.81367954 6.41516537 17.70396768
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1348
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) : 0.4236663E+04 (-0.2386773E+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 = 46312.54585495
-Hartree energ DENC = -76415.39128683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16903052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01801887
eigenvalues EBANDS = -1933.73876080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.66277312 eV
energy without entropy = 4236.64475424 energy(sigma->0) = 4236.65676683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668078E+04 (-0.4567692E+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 = 46312.54585495
-Hartree energ DENC = -76415.39128683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16903052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02508092
eigenvalues EBANDS = -6601.82377002
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.41517405 eV
energy without entropy = -431.44025497 energy(sigma->0) = -431.42353435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118572E+03 (-0.5096614E+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 = 46312.54585495
-Hartree energ DENC = -76415.39128683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16903052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01241027
eigenvalues EBANDS = -7113.66832279
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.27239748 eV
energy without entropy = -943.28480775 energy(sigma->0) = -943.27653424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215145E+02 (-0.1210637E+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 = 46312.54585495
-Hartree energ DENC = -76415.39128683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16903052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01230462
eigenvalues EBANDS = -7125.81966460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.42384493 eV
energy without entropy = -955.43614955 energy(sigma->0) = -955.42794647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3992404E+00 (-0.3987274E+00)
number of electron 559.9999695 magnetization
augmentation part 51.8830718 magnetization
Broyden mixing:
rms(total) = 0.81257E+01 rms(broyden)= 0.81201E+01
rms(prec ) = 0.84370E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -76415.39128683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16903052
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01227864
eigenvalues EBANDS = -7126.21887898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.82308530 eV
energy without entropy = -955.83536393 energy(sigma->0) = -955.82717818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079784E+03 (-0.4702115E+02)
number of electron 559.9999740 magnetization
augmentation part 42.2473977 magnetization
Broyden mixing:
rms(total) = 0.37648E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -77717.83957796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08000472
PAW double counting = 45925.58606551 -45528.94945296
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5775.99634969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.84468863 eV
energy without entropy = -847.85628444 energy(sigma->0) = -847.84855390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4657679E+00 (-0.1443292E+01)
number of electron 559.9999743 magnetization
augmentation part 41.5668209 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -77925.20578600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.25953956
PAW double counting = 65623.65177240 -65226.69370876
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5579.66535975
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37892075 eV
energy without entropy = -847.39051660 energy(sigma->0) = -847.38278603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3354193E+00 (-0.9653225E-01)
number of electron 559.9999742 magnetization
augmentation part 41.7798866 magnetization
Broyden mixing:
rms(total) = 0.59288E+00 rms(broyden)= 0.59287E+00
rms(prec ) = 0.61014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0865 1.0865 2.4988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78020.81453165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22105946
PAW double counting = 75672.22423455 -75275.32646439
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.62242124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.04350148 eV
energy without entropy = -847.05509733 energy(sigma->0) = -847.04736676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4738912E-01 (-0.4066029E-01)
number of electron 559.9999743 magnetization
augmentation part 41.7050925 magnetization
Broyden mixing:
rms(total) = 0.85398E-01 rms(broyden)= 0.85351E-01
rms(prec ) = 0.95992E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
2.5215 1.0372 1.0372 1.3998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78143.53166990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12500996
PAW double counting = 83509.77375895 -83113.44898725
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.18884592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99611236 eV
energy without entropy = -847.00770822 energy(sigma->0) = -846.99997764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6682862E-02 (-0.7358894E-02)
number of electron 559.9999743 magnetization
augmentation part 41.6618055 magnetization
Broyden mixing:
rms(total) = 0.59726E-01 rms(broyden)= 0.59696E-01
rms(prec ) = 0.67871E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3823
2.5542 1.6573 1.0266 1.0266 0.6470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78166.26934293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68060297
PAW double counting = 83087.01020124 -82690.64950841
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.04936989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00279522 eV
energy without entropy = -847.01439108 energy(sigma->0) = -847.00666051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5239797E-04 (-0.6767987E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6754201 magnetization
Broyden mixing:
rms(total) = 0.33969E-01 rms(broyden)= 0.33966E-01
rms(prec ) = 0.42719E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4710
2.5048 2.2394 1.0347 1.0347 1.0062 1.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78176.60233388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78238215
PAW double counting = 82875.40504721 -82478.96361043
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5337.89895447
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00284762 eV
energy without entropy = -847.01444348 energy(sigma->0) = -847.00671290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1503210E-02 (-0.6898867E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6755570 magnetization
Broyden mixing:
rms(total) = 0.11849E-01 rms(broyden)= 0.11838E-01
rms(prec ) = 0.20893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5010
2.9489 2.5227 1.1463 1.1463 0.9019 0.9205 0.9205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78193.11282539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92407834
PAW double counting = 82553.96366283 -82157.45717960
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5321.59670882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00435083 eV
energy without entropy = -847.01594669 energy(sigma->0) = -847.00821611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3803013E-02 (-0.4536223E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6807823 magnetization
Broyden mixing:
rms(total) = 0.13489E-01 rms(broyden)= 0.13482E-01
rms(prec ) = 0.17556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5028
3.1240 2.5422 1.1358 1.1358 1.1478 1.1478 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78205.52285153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99295806
PAW double counting = 82451.65181088 -82055.09550188
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.30919117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00815384 eV
energy without entropy = -847.01974970 energy(sigma->0) = -847.01201913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4416859E-02 (-0.2988439E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6806063 magnetization
Broyden mixing:
rms(total) = 0.93585E-02 rms(broyden)= 0.93502E-02
rms(prec ) = 0.12155E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
3.4568 2.4805 2.0541 1.1336 1.1336 0.9010 1.0424 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78212.69942123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01691812
PAW double counting = 82502.51892744 -82105.96130668
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.16231016
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01257070 eV
energy without entropy = -847.02416656 energy(sigma->0) = -847.01643599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.4576826E-02 (-0.1084242E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6781934 magnetization
Broyden mixing:
rms(total) = 0.33492E-02 rms(broyden)= 0.33431E-02
rms(prec ) = 0.53761E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
4.7799 2.7551 2.4930 1.0875 1.0875 1.0735 1.0735 0.9082 0.9082 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78220.41621119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05139210
PAW double counting = 82590.54712958 -82193.99764772
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5294.47643210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01714752 eV
energy without entropy = -847.02874339 energy(sigma->0) = -847.02101281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2478735E-02 (-0.4330384E-04)
number of electron 559.9999743 magnetization
augmentation part 41.6770640 magnetization
Broyden mixing:
rms(total) = 0.36497E-02 rms(broyden)= 0.36484E-02
rms(prec ) = 0.43423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
5.3286 2.8317 2.4693 1.0500 1.0500 1.2719 1.0123 1.0123 1.0919 0.8620
0.9432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78224.85927650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05627290
PAW double counting = 82616.28844378 -82219.74314509
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.03654315
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01962626 eV
energy without entropy = -847.03122212 energy(sigma->0) = -847.02349155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1112489E-02 (-0.2143770E-04)
number of electron 559.9999743 magnetization
augmentation part 41.6771345 magnetization
Broyden mixing:
rms(total) = 0.25565E-02 rms(broyden)= 0.25548E-02
rms(prec ) = 0.30308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7075
5.6072 2.8237 2.4528 1.4523 1.0125 1.0125 1.1710 1.1710 1.0483 1.0483
0.8452 0.8452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78226.02260878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05082561
PAW double counting = 82599.81216797 -82203.26760192
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.86814343
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02073875 eV
energy without entropy = -847.03233461 energy(sigma->0) = -847.02460403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7007634E-03 (-0.3100021E-05)
number of electron 559.9999743 magnetization
augmentation part 41.6774313 magnetization
Broyden mixing:
rms(total) = 0.13816E-02 rms(broyden)= 0.13813E-02
rms(prec ) = 0.17626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8509
6.7410 3.1675 2.4962 2.4962 0.9739 0.9739 1.1764 1.1764 0.8738 1.0217
1.0217 0.9718 0.9718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78226.70321375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04766987
PAW double counting = 82589.02076419 -82192.47649879
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.18478285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02143951 eV
energy without entropy = -847.03303537 energy(sigma->0) = -847.02530480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5603580E-03 (-0.4227982E-05)
number of electron 559.9999743 magnetization
augmentation part 41.6777605 magnetization
Broyden mixing:
rms(total) = 0.67805E-03 rms(broyden)= 0.67717E-03
rms(prec ) = 0.84434E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0672 3.4548 2.6214 2.4884 0.9899 0.9899 1.1992 1.1992 1.0191 1.0191
1.0985 1.0985 0.8673 0.8673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78227.44284763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04543691
PAW double counting = 82583.21334797 -82186.66979633
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.44276260
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02199987 eV
energy without entropy = -847.03359573 energy(sigma->0) = -847.02586516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1141958E-03 (-0.2978548E-05)
number of electron 559.9999743 magnetization
augmentation part 41.6774638 magnetization
Broyden mixing:
rms(total) = 0.66533E-03 rms(broyden)= 0.66431E-03
rms(prec ) = 0.74293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8277
7.3539 3.6278 2.8281 2.4809 1.2297 1.2297 0.9814 0.9814 1.2502 1.0224
1.0224 0.9094 0.9094 0.7943 0.7943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78227.63335336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04814785
PAW double counting = 82584.44360943 -82187.90010225
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.25503754
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02211406 eV
energy without entropy = -847.03370993 energy(sigma->0) = -847.02597935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3802292E-04 (-0.3731686E-06)
number of electron 559.9999743 magnetization
augmentation part 41.6776212 magnetization
Broyden mixing:
rms(total) = 0.58738E-03 rms(broyden)= 0.58734E-03
rms(prec ) = 0.63379E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8281
7.3856 3.8148 2.8243 2.4505 1.7934 1.1866 1.1866 0.9693 0.9693 1.0499
1.0499 0.8615 0.8822 0.8822 0.9717 0.9717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78227.69424675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04793460
PAW double counting = 82583.77729520 -82187.23261667
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.19514027
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02215209 eV
energy without entropy = -847.03374795 energy(sigma->0) = -847.02601738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1839249E-04 (-0.1971944E-06)
number of electron 559.9999743 magnetization
augmentation part 41.6776639 magnetization
Broyden mixing:
rms(total) = 0.28600E-03 rms(broyden)= 0.28592E-03
rms(prec ) = 0.32021E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9017
7.7283 4.6766 2.9508 2.5007 2.2757 0.9924 0.9924 1.1706 1.1706 1.0110
1.0110 1.0943 1.0303 1.0303 0.9904 0.8518 0.8518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78227.73788548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04846895
PAW double counting = 82586.21469084 -82189.66951564
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.15255095
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02217048 eV
energy without entropy = -847.03376634 energy(sigma->0) = -847.02603577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8563678E-05 (-0.1684682E-06)
number of electron 559.9999743 magnetization
augmentation part 41.6776639 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46312.54585495
-Hartree energ DENC = -78227.80509732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04934516
PAW double counting = 82586.76823445 -82190.22284432
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.08643882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02217904 eV
energy without entropy = -847.03377491 energy(sigma->0) = -847.02604433
--------------------------------------------------------------------------------------------------------
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 -90.3437 2 -90.3163 3 -90.2709 4 -89.9505 5 -90.0857
6 -90.2260 7 -90.4437 8 -90.1897 9 -90.2523 10 -90.2486
11 -89.9232 12 -90.4788 13 -90.2134 14 -90.3876 15 -90.4818
16 -90.2987 17 -91.2431 18 -89.9650 19 -90.4292 20 -90.1979
21 -90.5173 22 -90.2628 23 -90.1827 24 -90.7172 25 -89.9446
26 -90.6237 27 -90.1917 28 -91.2222 29 -90.8259 30 -90.7003
31 -90.5353 32 -75.4352 33 -76.3823 34 -76.1622 35 -76.0268
36 -76.4472 37 -76.1482 38 -76.1516 39 -75.9900 40 -76.0619
41 -76.2696 42 -76.0706 43 -75.7284 44 -76.2190 45 -76.3440
46 -76.2223 47 -76.8087 48 -75.4623 49 -75.9917 50 -76.1105
51 -76.2353 52 -76.4147 53 -76.2012 54 -76.1700 55 -76.2398
56 -76.0499 57 -76.3708 58 -76.0509 59 -76.3943 60 -76.1314
61 -76.0813 62 -76.5534 63 -75.4654 64 -76.5452 65 -76.1445
66 -76.9876 67 -76.5011 68 -76.4572 69 -76.1262 70 -76.6545
71 -76.0729 72 -76.4027 73 -76.0577 74 -76.5884 75 -76.2956
76 -76.8402 77 -76.3102 78 -76.4192 79 -75.4884 80 -76.1332
81 -76.0962 82 -76.5865 83 -76.4836 84 -76.2723 85 -76.1718
86 -76.9969 87 -76.0486 88 -76.5629 89 -76.0403 90 -76.5365
91 -76.1954 92 -76.3152 93 -76.2042 94 -76.3712 95 -76.6204
96 -76.6117 97 -76.3759 98 -76.4111 99 -76.0528 100 -76.4306
101 -74.4963 102 -38.9224 103 -40.6535 104 -38.9569 105 -40.6072
106 -38.9373 107 -40.7039 108 -38.9637 109 -40.6837 110 -40.5215
111 -40.3321 112 -40.6263 113 -40.2899 114 -40.1310 115 -40.6648
116 -38.4790 117 -38.5597
E-fermi : -1.0576 XC(G=0): -6.1404 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1339 2.00000
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262 -3.0600 2.00000
263 -3.0420 2.00000
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265 -3.0054 2.00000
266 -2.9771 2.00000
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270 -2.8556 2.00000
271 -2.8216 2.00000
272 -2.7602 2.00000
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275 -2.6662 2.00000
276 -2.5574 2.00000
277 -2.5011 2.00000
278 -2.4763 2.00000
279 -2.4232 2.00000
280 -1.2260 1.99992
281 2.5215 -0.00000
282 3.1357 -0.00000
283 3.6276 -0.00000
284 4.0527 -0.00000
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286 4.4741 0.00000
287 4.5073 0.00000
288 4.5411 0.00000
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290 4.8317 0.00000
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295 5.2337 0.00000
296 5.2766 0.00000
297 5.3424 0.00000
298 5.3893 0.00000
299 5.4511 0.00000
300 5.5058 0.00000
301 5.6045 0.00000
302 5.6267 0.00000
303 5.7031 0.00000
304 5.7452 0.00000
305 5.8535 0.00000
306 5.9067 0.00000
307 5.9774 0.00000
308 6.0020 0.00000
309 6.0712 0.00000
310 6.1258 0.00000
311 6.1917 0.00000
312 6.2149 0.00000
313 6.2206 0.00000
314 6.2599 0.00000
315 6.3198 0.00000
316 6.3366 0.00000
317 6.3567 0.00000
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320 6.5017 0.00000
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322 6.5581 0.00000
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324 6.6054 0.00000
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331 6.8000 0.00000
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336 6.9329 0.00000
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338 7.0007 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.420 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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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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0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.667 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 57986.71454 57811.05337-69485.41072 -51.70817 451.87228 -212.13089
Hartree 67891.83295 67508.28483-57172.19558 11.34084 478.70258 -143.34295
E(xc) -2611.08366 -2609.77689 -2611.26557 0.69847 -0.14322 -0.47555
Local ************************118752.92096 53.11712 -951.66207 321.97264
n-local -799.83628 -794.51760 -781.17998 -10.74146 -4.27470 0.79170
augment 335.00066 332.21923 329.78324 0.41370 1.73293 2.00802
Kinetic 10527.92699 10481.72436 10443.91287 4.19421 25.89707 28.43145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7422267 -23.9441505 -39.8375848 7.3147111 2.1248608 -2.7455837
in kB -12.0584488 -17.2455741 -28.6926872 5.2683595 1.5304132 -1.9774837
external PRESSURE = -19.3322367 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.114E+02 0.741E+02 -.439E+01 -.105E+02 -.741E+02 -.470E+00 -.788E+00 -.172E-01 -.509E-04 -.113E-03 -.236E-03
0.235E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.762E-01 -.262E+00 -.296E+00 0.832E-05 -.387E-04 0.204E-03
0.448E+02 0.569E+02 -.458E+03 -.447E+02 -.581E+02 0.458E+03 -.122E+00 0.121E+01 0.291E+00 0.609E-04 -.226E-03 0.406E-03
0.243E+01 -.906E+01 0.509E+03 -.276E+01 0.117E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.574E-05 -.164E-04 0.145E-03
0.179E+02 -.491E+00 -.764E+02 -.150E+02 0.185E+01 0.770E+02 -.289E+01 -.817E+00 -.119E+01 -.965E-04 -.444E-04 -.416E-03
0.816E+01 0.297E+00 0.376E+03 -.798E+01 -.110E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.318E-04 -.554E-04 0.435E-03
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-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.222E-05 -.483E-04 -.329E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.116E-04 -.411E-04 -.755E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.192E-04 -.137E-04 -.105E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.121E-04 0.672E-04 -.143E-03
-.356E+02 0.360E+02 -.268E+02 0.415E+02 -.386E+02 0.225E+02 -.596E+01 0.263E+01 0.431E+01 0.229E-04 -.503E-04 -.119E-04
0.441E+02 0.549E+02 -.983E+02 -.498E+02 -.595E+02 0.951E+02 0.580E+01 0.465E+01 0.319E+01 -.180E-04 -.911E-04 0.473E-04
0.436E+02 -.790E+02 -.146E+03 -.482E+02 0.859E+02 0.146E+03 0.462E+01 -.691E+01 0.458E+00 -.882E-04 -.397E-04 0.136E-03
-.237E+02 0.752E+02 -.164E+03 0.261E+02 -.830E+02 0.165E+03 -.234E+01 0.779E+01 -.578E+00 0.372E-04 0.711E-05 0.270E-03
0.331E+02 0.244E+01 -.202E+03 -.372E+02 -.549E+01 0.209E+03 0.412E+01 0.307E+01 -.648E+01 0.908E-05 0.294E-04 0.329E-03
-.909E+02 0.138E+01 -.161E+03 0.992E+02 -.142E+01 0.163E+03 -.824E+01 0.110E+00 -.121E+01 -.369E-04 0.409E-04 0.178E-03
-.623E+02 0.940E+00 -.133E+03 0.701E+02 -.280E+01 0.135E+03 -.794E+01 0.183E+01 -.117E+01 -.151E-03 0.382E-04 0.131E-03
0.282E+02 -.306E+02 -.631E+02 -.292E+02 0.313E+02 0.550E+02 0.716E+00 -.611E+00 0.814E+01 -.867E-04 0.483E-04 0.288E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.370E+02 0.998E+02 0.224E-12 0.102E-11 -.358E-11 0.142E+03 0.371E+02 -.998E+02 -.377E-03 0.652E-03 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039978 0.110763 0.017751
3.63426 1.19171 7.19257 -0.079708 -0.055160 -0.098553
2.91713 0.85065 14.23592 -0.009156 0.029952 0.001996
0.97123 3.85722 3.50329 -0.010821 -0.026826 -0.041943
0.90298 3.70573 10.83359 -0.038561 0.542802 -0.590208
3.41744 3.59745 5.35298 -0.004757 0.013374 -0.096888
3.35536 3.36075 12.55921 -0.022950 -0.051114 -0.039453
1.24822 6.13428 8.94548 -0.104964 -0.192925 0.230002
3.69168 6.06675 7.18110 -0.043124 0.004063 0.026630
3.28962 5.74393 14.49864 0.008721 0.017312 0.086649
1.09875 8.71490 3.43082 -0.001484 -0.013238 -0.056158
0.85291 8.51974 10.85694 0.446347 -0.378128 -0.047781
3.49687 8.47842 5.34982 -0.015192 -0.037544 -0.100999
3.37387 8.15157 12.63457 0.035016 0.028459 -0.019873
6.08082 1.67149 9.05690 0.023853 -0.041119 -0.244982
8.46497 0.94761 7.21716 0.067461 -0.031925 -0.136506
7.93260 1.20087 14.45641 0.047229 -0.036495 -0.029835
5.80672 3.57953 3.47663 0.042653 -0.014144 -0.029213
5.83939 4.12208 10.79654 -0.265620 0.869523 -0.214571
8.24510 3.37049 5.37307 0.018085 0.064672 -0.100297
8.17312 3.45792 12.55791 0.011989 0.020656 0.028458
6.15272 6.59847 9.01979 -0.059072 -0.093367 0.093114
8.52731 5.87548 7.14392 0.071101 0.016522 0.009013
8.01921 6.37232 15.19698 -0.044865 0.009739 -0.001818
5.87792 8.45681 3.45466 0.041259 -0.007598 -0.018093
5.74215 8.99612 10.84903 0.384724 -0.665027 0.588160
8.34349 8.26946 5.30158 -0.000147 0.008473 -0.123556
8.20706 8.35647 12.75403 0.013784 0.059913 -0.016113
9.42715 3.77083 15.24878 -0.008437 -0.004695 -0.013595
5.28007 2.06909 15.16276 -0.047221 -0.009881 -0.005019
5.61955 4.96257 16.20187 -0.081419 0.013851 -0.127645
0.68906 0.15158 2.41805 -0.010964 -0.018493 0.025752
0.78567 0.28331 10.26951 -0.075823 -0.057520 0.068736
2.92915 2.34931 6.28508 0.005966 0.001559 0.044719
2.89167 1.80891 12.90663 -0.022650 -0.020884 0.044008
1.49618 2.62137 2.51760 0.004123 0.039843 0.016933
1.51343 2.69829 9.71899 -0.030701 -0.180547 -0.071591
4.06631 4.77389 6.27283 0.022806 -0.068556 -0.002927
3.49712 4.24209 13.93132 0.085801 -0.015737 0.032621
4.52441 3.01355 4.30959 0.029266 -0.022659 0.020270
4.36128 3.65678 11.25752 -0.450761 -0.656405 1.134911
2.16173 4.24702 4.55125 -0.035966 0.019833 0.027538
1.93108 3.97164 12.02510 -0.009629 0.031168 -0.025968
2.59657 0.68791 8.34404 0.014534 -0.006111 -0.000184
1.44155 0.68603 14.90579 0.015477 -0.006981 0.012483
0.12807 1.41329 7.87155 -0.026350 0.021373 -0.003344
8.72018 2.26433 15.44194 0.028753 0.006960 -0.011626
0.48642 5.07362 2.56712 -0.004956 -0.018566 0.030809
0.68239 5.13945 10.10047 -0.292732 0.163731 -0.476519
2.99592 7.23511 6.28094 -0.012842 0.047318 -0.001485
3.77049 6.70978 13.26372 -0.010999 -0.038766 -0.016677
1.60715 7.43449 2.49554 0.002985 0.005286 0.028144
1.39514 7.58721 9.65202 -0.059256 0.131616 -0.045469
4.10124 9.67208 6.28252 0.020862 -0.019975 0.033987
3.64535 9.20217 13.84265 0.008365 0.022114 0.012692
4.63566 7.89038 4.34491 0.010873 0.004003 0.039205
4.27747 8.48321 11.32740 0.182353 -0.042109 -0.053986
2.26703 9.11407 4.49902 -0.012882 0.025469 0.041267
1.82122 8.34569 12.16565 -0.014279 0.052108 -0.008439
2.69151 5.62938 8.39388 0.067507 0.018350 -0.066933
0.27148 6.26216 7.65740 -0.017154 0.059509 -0.080233
9.01787 5.23217 15.92900 -0.015872 -0.060050 -0.021961
5.42859 9.62889 2.44543 0.011854 -0.013732 0.018128
5.59987 0.78541 10.34024 0.074696 -0.061597 0.264876
7.95691 1.90265 6.00586 -0.025901 0.018309 0.051264
7.65244 1.98068 13.04133 -0.014512 -0.020420 0.011516
6.33020 2.31104 2.53359 -0.014406 0.025647 0.013703
6.41125 3.16724 9.60722 0.085300 -0.052965 0.209537
8.55761 4.33848 6.64003 -0.013819 -0.087328 -0.026360
9.02118 4.18364 13.72026 0.016025 -0.012084 0.019885
9.49345 3.21236 4.35201 0.045800 -0.033477 0.010786
9.21417 3.18482 11.40914 1.096081 -0.325234 -1.758308
6.97112 3.95283 4.55476 -0.038845 0.012543 0.022339
6.87540 4.25141 12.04993 0.013410 0.000787 0.016284
7.38561 0.95345 8.42688 -0.095411 0.026690 0.093878
6.50236 0.93819 15.22844 -0.010413 -0.018714 -0.020215
4.94423 1.81539 7.91366 0.083137 0.015974 0.100836
3.80953 1.46350 15.48127 0.027309 0.012104 -0.017852
5.39188 4.76836 2.47371 -0.006123 -0.005549 -0.001904
5.71996 5.64559 10.25988 -0.201534 0.062424 -0.336066
8.04192 6.78240 5.88734 -0.034268 0.038659 0.010629
8.25563 7.01586 13.69401 0.029441 -0.051473 0.032854
6.37031 7.17392 2.51569 0.012003 0.021322 0.019388
6.31022 8.09821 9.62411 -0.008378 0.138175 -0.030233
8.65981 9.20799 6.59356 0.012044 -0.016679 0.032395
8.64882 9.55240 13.90612 -0.025463 0.027980 -0.019912
9.59077 8.13619 4.28109 0.057952 -0.027281 0.027811
9.11864 8.07752 11.38299 -0.591744 0.561615 1.453440
7.07350 8.86620 4.48648 -0.048554 0.039616 0.007727
6.75247 8.83247 12.16402 0.021502 0.001100 0.018770
7.55532 6.06459 8.42570 -0.028503 -0.005175 0.006582
6.61560 5.54927 15.04625 -0.019597 -0.002119 -0.041247
5.06044 6.64361 7.82687 0.016147 0.024688 -0.035194
4.19393 5.71584 15.89344 0.058245 -0.017825 -0.033359
5.56606 3.32664 16.13451 0.060916 0.122848 -0.002410
5.23529 2.52213 13.57417 -0.007413 -0.041046 -0.050134
8.04800 7.53212 16.35321 -0.041381 -0.047624 -0.043335
1.20937 3.55613 15.74996 0.001287 -0.029488 0.008929
1.81441 6.32040 14.88115 -0.044792 -0.062287 0.022138
6.16967 5.33001 17.70224 -0.001827 0.008952 -0.052555
3.87124 6.34782 18.67551 -0.180491 0.197486 0.212201
0.99677 1.09538 2.51430 0.003793 -0.014926 -0.014861
1.93781 2.90544 1.70088 0.007967 -0.015012 -0.007914
0.92650 5.96792 2.56807 0.010678 0.010814 -0.013343
2.03831 7.68318 1.66149 0.000919 -0.017104 0.000717
5.76374 0.82128 2.53251 0.003505 -0.014425 -0.029203
6.70644 2.57656 1.67841 0.000025 -0.011465 0.000619
5.76637 5.69054 2.53888 0.013422 0.017476 -0.013088
6.75992 7.42664 1.66255 0.003909 -0.020197 0.002448
5.99670 2.18233 13.05272 0.010017 -0.004863 -0.054803
0.75279 0.12391 14.49695 0.023322 0.009529 -0.000871
7.49972 8.32931 16.26795 -0.013281 -0.053444 -0.055390
1.46873 2.61350 15.80552 0.026630 0.001336 0.009517
1.34960 5.94047 15.64849 0.059980 0.026431 0.060165
7.13459 5.30679 17.81138 0.079648 0.062367 0.078936
4.81597 6.13391 18.79298 -0.071143 -0.027201 0.107369
3.81368 6.41517 17.70397 -0.239719 0.058090 0.057489
-----------------------------------------------------------------------------------
total drift: 0.032287 0.064596 0.009038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0221790430 eV
energy without entropy= -847.0337749075 energy(sigma->0) = -847.02604433
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.473 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.968 0.492 2.083
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.120
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 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 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 0.944 0.468 2.031
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.950
29 0.625 0.958 0.475 2.058
30 0.629 0.979 0.495 2.102
31 0.625 0.971 0.490 2.087
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 4.220
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 4.234
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.988 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 2.991 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 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.994 0.007 4.243
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 2.995 0.007 4.243
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 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.219
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 2.979 0.005 4.213
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.241 2.981 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.214
95 1.233 2.992 0.005 4.231
96 1.244 2.987 0.010 4.241
97 1.243 2.956 0.010 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.010 4.216
100 1.242 2.966 0.011 4.218
101 1.250 2.939 0.015 4.204
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 0.156
115 0.152 0.006 0.000 0.158
116 0.155 0.006 0.000 0.161
117 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1043.741
User time (sec): 853.873
System time (sec): 189.868
Elapsed time (sec): 1044.708
Maximum memory used (kb): 943364.
Average memory used (kb): N/A
Minor page faults: 298035
Major page faults: 0
Voluntary context switches: 22715