iterations/neb0_image03_iter31_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 05:52:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.69
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 55 1.62 57 1.63 51 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.657 0.650- 92 1.62 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.214 0.649- 95 1.60 78 1.62 96 1.64 76 1.66
31 0.575 0.508 0.697- 95 1.63 92 1.63 94 1.65 100 1.67
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.566- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 14 1.63 12 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.538 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.839 0.719 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.579 0.649- 24 1.62 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.681- 31 1.65 10 1.69
95 0.563 0.342 0.691- 30 1.60 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.64
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.180 0.644 0.631- 114 0.98 10 1.63
100 0.646 0.518 0.762- 115 0.98 31 1.67
101 0.398 0.666 0.790- 116 0.96 117 0.96
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.081 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.98
115 0.746 0.530 0.765- 100 0.98
116 0.483 0.619 0.796- 101 0.96
117 0.391 0.668 0.749- 101 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.302431010 0.087686980 0.608625900
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344455800 0.346296530 0.536393480
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336168480 0.589170290 0.619913650
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345406850 0.837883260 0.539338020
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813348970 0.121587630 0.616809630
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837878580 0.352880190 0.535846090
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.819516660 0.657037800 0.650436660
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840971590 0.855970740 0.544546680
0.965738380 0.387030260 0.650783420
0.542315380 0.214440420 0.648985330
0.574969700 0.507952850 0.696853220
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301297470 0.186468270 0.551967750
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358628560 0.435838890 0.595296300
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197596620 0.406811800 0.513590510
0.266469850 0.070596270 0.356161400
0.150756030 0.071093680 0.637252550
0.013143400 0.145037230 0.335993460
0.895970880 0.230624150 0.658426380
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.381568040 0.687752920 0.565802160
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375666350 0.944135050 0.591292940
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186521650 0.863107660 0.519569900
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923000910 0.538006120 0.679375040
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784869590 0.200598120 0.555995900
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.921909950 0.428530700 0.585888620
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705261170 0.435729250 0.514450430
0.757940430 0.097847130 0.359697430
0.667185090 0.098363630 0.650769320
0.507396410 0.186302410 0.337791170
0.393394380 0.148528510 0.661960180
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.838532870 0.718709080 0.585238130
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886988330 0.978434440 0.593507700
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692557690 0.906557180 0.519206610
0.775356140 0.622372230 0.359647080
0.673235230 0.578571930 0.648900450
0.519321740 0.681792840 0.334086530
0.428955940 0.584986380 0.680708960
0.562652620 0.341959480 0.691399260
0.541347710 0.266508880 0.582220430
0.828353150 0.777790300 0.698374180
0.121696070 0.365837860 0.673234150
0.180142680 0.644312000 0.630642380
0.645889540 0.518235440 0.761644880
0.398392870 0.666499930 0.790255320
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
0.615241290 0.226702210 0.559155240
0.080856540 0.013688700 0.619149450
0.768381720 0.856770510 0.694826660
0.149302730 0.269313550 0.675075510
0.122370420 0.612339850 0.661918550
0.745907810 0.530232710 0.764867190
0.483320220 0.618608140 0.795822600
0.391428450 0.668413610 0.749177250
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
0.30243101 0.08768698 0.60862590
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34445580 0.34629653 0.53639348
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33616848 0.58917029 0.61991365
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34540685 0.83788326 0.53933802
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81334897 0.12158763 0.61680963
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83787858 0.35288019 0.53584609
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81951666 0.65703780 0.65043666
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84097159 0.85597074 0.54454668
0.96573838 0.38703026 0.65078342
0.54231538 0.21444042 0.64898533
0.57496970 0.50795285 0.69685322
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30129747 0.18646827 0.55196775
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35862856 0.43583889 0.59529630
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19759662 0.40681180 0.51359051
0.26646985 0.07059627 0.35616140
0.15075603 0.07109368 0.63725255
0.01314340 0.14503723 0.33599346
0.89597088 0.23062415 0.65842638
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38156804 0.68775292 0.56580216
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37566635 0.94413505 0.59129294
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18652165 0.86310766 0.51956990
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92300091 0.53800612 0.67937504
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78486959 0.20059812 0.55599590
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92190995 0.42853070 0.58588862
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70526117 0.43572925 0.51445043
0.75794043 0.09784713 0.35969743
0.66718509 0.09836363 0.65076932
0.50739641 0.18630241 0.33779117
0.39339438 0.14852851 0.66196018
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83853287 0.71870908 0.58523813
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88698833 0.97843444 0.59350770
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69255769 0.90655718 0.51920661
0.77535614 0.62237223 0.35964708
0.67323523 0.57857193 0.64890045
0.51932174 0.68179284 0.33408653
0.42895594 0.58498638 0.68070896
0.56265262 0.34195948 0.69139926
0.54134771 0.26650888 0.58222043
0.82835315 0.77779030 0.69837418
0.12169607 0.36583786 0.67323415
0.18014268 0.64431200 0.63064238
0.64588954 0.51823544 0.76164488
0.39839287 0.66649993 0.79025532
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
0.61524129 0.22670221 0.55915524
0.08085654 0.01368870 0.61914945
0.76838172 0.85677051 0.69482666
0.14930273 0.26931355 0.67507551
0.12237042 0.61233985 0.66191855
0.74590781 0.53023271 0.76486719
0.48332022 0.61860814 0.79582260
0.39142845 0.66841361 0.74917725
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94698454 0.85444999 14.25869282
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35648754 3.37442420 12.56645480
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27573324 5.74106384 14.52313862
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36575488 8.16460261 12.63543854
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92553264 1.18478877 14.45041863
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16455700 3.43857749 12.55363073
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.98563258 6.40238658 15.23822193
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19469628 8.34085280 12.75746536
9.41046381 3.77134670 15.24634571
5.28449460 2.08957607 15.20422064
5.60268875 4.94965512 16.32565425
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93593896 1.81700649 12.93132382
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49459145 4.24695361 13.94641122
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92544470 3.96410436 12.03223412
2.59656749 0.68791265 8.34403531
1.46901500 0.69275957 14.92934882
0.12807350 1.41328918 7.87154726
8.73062697 2.24727552 15.42540253
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.71812108 6.70168453 13.25543195
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66061313 9.19995405 13.85262178
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81752664 8.41039723 12.17231735
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99401623 5.24250380 15.91618104
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64802044 1.95469227 13.02569403
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98338556 4.17574027 13.72601111
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87229052 4.24588525 12.05238005
7.38561409 0.95345375 8.42687629
6.50126502 0.95848669 15.24601538
4.94423299 1.81539030 7.91366344
3.83336072 1.44730933 15.50819127
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.17093262 7.00333126 13.71077163
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64309812 9.53417828 13.90450847
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74850375 8.83378326 12.16380631
7.55531834 6.06459417 8.42569670
6.56021952 5.63779003 15.20223209
5.06043722 6.64360761 7.82687232
4.17988395 5.70029448 15.94743169
5.48266718 3.33216260 16.19788062
5.27506532 2.59694781 13.64007392
8.07173817 7.57903758 16.36128681
1.18584545 3.56484118 15.77231423
1.75536792 6.27838231 14.77448787
6.29375436 5.04985196 17.84357252
3.88206761 6.49458860 18.51384876
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
5.99510801 2.20905888 13.09971003
0.78789200 0.13338707 14.50523519
7.48735736 8.34864602 16.27817665
1.45485358 2.62427741 15.81545302
1.19241653 5.96683545 15.50721598
7.26836439 5.16675720 17.91906377
4.70962689 6.02791567 18.64427721
3.81420407 6.51323611 17.55148488
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1357
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4234972E+04 (-0.2386671E+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 = 45931.26264767
-Hartree energ DENC = -76034.67128946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07204963
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01986104
eigenvalues EBANDS = -1934.77135081
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4234.97183448 eV
energy without entropy = 4234.95197344 energy(sigma->0) = 4234.96521413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663156E+04 (-0.4564490E+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 = 45931.26264767
-Hartree energ DENC = -76034.67128946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07204963
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01796549
eigenvalues EBANDS = -6597.92505521
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18376547 eV
energy without entropy = -428.20173096 energy(sigma->0) = -428.18975397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147442E+03 (-0.5125029E+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 = 45931.26264767
-Hartree energ DENC = -76034.67128946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07204963
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02249056
eigenvalues EBANDS = -7112.67375614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.92794134 eV
energy without entropy = -942.95043189 energy(sigma->0) = -942.93543819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233377E+02 (-0.1228712E+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 = 45931.26264767
-Hartree energ DENC = -76034.67128946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07204963
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02149812
eigenvalues EBANDS = -7125.00653183
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.26170947 eV
energy without entropy = -955.28320758 energy(sigma->0) = -955.26887551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.4078548E+00 (-0.4073349E+00)
number of electron 559.9999802 magnetization
augmentation part 51.9053315 magnetization
Broyden mixing:
rms(total) = 0.81280E+01 rms(broyden)= 0.81224E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -76034.67128946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07204963
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02118577
eigenvalues EBANDS = -7125.41407429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.66956427 eV
energy without entropy = -955.69075004 energy(sigma->0) = -955.67662619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082305E+03 (-0.4710368E+02)
number of electron 559.9999837 magnetization
augmentation part 42.2615218 magnetization
Broyden mixing:
rms(total) = 0.37661E+01 rms(broyden)= 0.37638E+01
rms(prec ) = 0.37988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1346
1.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77339.77911569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05654049
PAW double counting = 45916.17734746 -45519.56602221
entropy T*S EENTRO = 0.01159927
eigenvalues EBANDS = -5772.31921911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43905112 eV
energy without entropy = -847.45065039 energy(sigma->0) = -847.44291754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4834325E+00 (-0.1445883E+01)
number of electron 559.9999839 magnetization
augmentation part 41.5787368 magnetization
Broyden mixing:
rms(total) = 0.14618E+01 rms(broyden)= 0.14615E+01
rms(prec ) = 0.14897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
1.2778 1.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77546.58088388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21710078
PAW double counting = 65590.91525280 -65193.98756411
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5576.51093870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95561857 eV
energy without entropy = -846.96721444 energy(sigma->0) = -846.95948386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3309398E+00 (-0.9727911E-01)
number of electron 559.9999838 magnetization
augmentation part 41.7919890 magnetization
Broyden mixing:
rms(total) = 0.59459E+00 rms(broyden)= 0.59457E+00
rms(prec ) = 0.61177E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5589
1.0869 1.0869 2.5028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77641.84496309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17134399
PAW double counting = 75615.21661021 -75218.34458680
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5484.81449760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.62467876 eV
energy without entropy = -846.63627463 energy(sigma->0) = -846.62854405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4364615E-01 (-0.4105436E-01)
number of electron 559.9999838 magnetization
augmentation part 41.7171235 magnetization
Broyden mixing:
rms(total) = 0.85924E-01 rms(broyden)= 0.85879E-01
rms(prec ) = 0.96161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4983
2.5191 1.0369 1.0369 1.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77764.68620657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.08975574
PAW double counting = 83472.62404576 -83076.33147072
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5367.26857135
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58103261 eV
energy without entropy = -846.59262847 energy(sigma->0) = -846.58489790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6963503E-02 (-0.7283277E-02)
number of electron 559.9999838 magnetization
augmentation part 41.6743255 magnetization
Broyden mixing:
rms(total) = 0.59949E-01 rms(broyden)= 0.59920E-01
rms(prec ) = 0.67884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
2.5515 1.6624 1.0269 1.0269 0.6460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77786.87812605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62354940
PAW double counting = 83024.70026116 -82628.37297938
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.65211578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58799611 eV
energy without entropy = -846.59959197 energy(sigma->0) = -846.59186140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1210574E-04 (-0.6707180E-03)
number of electron 559.9999838 magnetization
augmentation part 41.6875912 magnetization
Broyden mixing:
rms(total) = 0.34011E-01 rms(broyden)= 0.34008E-01
rms(prec ) = 0.42553E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.5092 2.2232 1.0307 1.0307 1.0063 1.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77797.21374692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72916575
PAW double counting = 82812.04746184 -82415.64060559
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5335.50169782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58800822 eV
energy without entropy = -846.59960408 energy(sigma->0) = -846.59187351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1288609E-02 (-0.6688650E-03)
number of electron 559.9999838 magnetization
augmentation part 41.6881074 magnetization
Broyden mixing:
rms(total) = 0.11740E-01 rms(broyden)= 0.11728E-01
rms(prec ) = 0.20731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
2.9392 2.5218 1.1437 1.1437 0.8965 0.9230 0.9230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77813.39113502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86874935
PAW double counting = 82496.00647409 -82099.53579049
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.52900929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.58929683 eV
energy without entropy = -846.60089269 energy(sigma->0) = -846.59316212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3421918E-02 (-0.4311137E-03)
number of electron 559.9999838 magnetization
augmentation part 41.6930028 magnetization
Broyden mixing:
rms(total) = 0.13284E-01 rms(broyden)= 0.13278E-01
rms(prec ) = 0.17383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5001
3.0982 2.5445 1.1450 1.1450 1.1430 1.1430 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77825.76414094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94042179
PAW double counting = 82389.42268403 -81992.90282240
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5307.28027576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59271875 eV
energy without entropy = -846.60431461 energy(sigma->0) = -846.59658403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4113471E-02 (-0.2895268E-03)
number of electron 559.9999838 magnetization
augmentation part 41.6928632 magnetization
Broyden mixing:
rms(total) = 0.92659E-02 rms(broyden)= 0.92576E-02
rms(prec ) = 0.12108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5811
3.4560 2.4801 2.0521 1.1392 1.1392 0.8974 1.0374 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77832.87694361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96448058
PAW double counting = 82438.72778591 -82042.20597410
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5300.19759554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.59683222 eV
energy without entropy = -846.60842808 energy(sigma->0) = -846.60069750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4514226E-02 (-0.1106543E-03)
number of electron 559.9999838 magnetization
augmentation part 41.6906291 magnetization
Broyden mixing:
rms(total) = 0.34378E-02 rms(broyden)= 0.34318E-02
rms(prec ) = 0.54078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7010
4.7240 2.7595 2.4943 1.0823 1.0823 1.0785 1.0785 0.9115 0.9115 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77840.85589165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00057771
PAW double counting = 82525.95665138 -82129.44195964
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.25213877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60134644 eV
energy without entropy = -846.61294231 energy(sigma->0) = -846.60521173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2403151E-02 (-0.4294890E-04)
number of electron 559.9999838 magnetization
augmentation part 41.6895614 magnetization
Broyden mixing:
rms(total) = 0.36737E-02 rms(broyden)= 0.36724E-02
rms(prec ) = 0.43534E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7196
5.3253 2.8304 2.4702 1.0410 1.0410 1.2515 1.0264 1.0264 1.1060 0.9192
0.8788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77845.22239900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00481373
PAW double counting = 82551.86680357 -82155.35633277
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.88804965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60374959 eV
energy without entropy = -846.61534546 energy(sigma->0) = -846.60761488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1072490E-02 (-0.2253323E-04)
number of electron 559.9999838 magnetization
augmentation part 41.6896780 magnetization
Broyden mixing:
rms(total) = 0.25243E-02 rms(broyden)= 0.25224E-02
rms(prec ) = 0.29858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
5.5990 2.8208 2.4520 1.3815 1.2162 1.2162 0.9985 0.9985 1.0480 1.0480
0.8581 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77846.44627553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99953322
PAW double counting = 82535.15257913 -82138.64288791
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.65918552
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60482208 eV
energy without entropy = -846.61641795 energy(sigma->0) = -846.60868737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6518793E-03 (-0.3070881E-05)
number of electron 559.9999838 magnetization
augmentation part 41.6899413 magnetization
Broyden mixing:
rms(total) = 0.13577E-02 rms(broyden)= 0.13574E-02
rms(prec ) = 0.17359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8523
6.7629 3.1395 2.4955 2.4955 0.9718 0.9718 1.1931 1.1931 1.0470 1.0470
0.8719 0.9454 0.9454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77847.08662237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99664393
PAW double counting = 82524.60107987 -82128.09187111
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.01611881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60547396 eV
energy without entropy = -846.61706983 energy(sigma->0) = -846.60933925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5533045E-03 (-0.4000406E-05)
number of electron 559.9999838 magnetization
augmentation part 41.6902392 magnetization
Broyden mixing:
rms(total) = 0.67707E-03 rms(broyden)= 0.67622E-03
rms(prec ) = 0.83808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8486
7.0702 3.3996 2.5814 2.4974 0.9862 0.9862 1.1952 1.1952 1.0212 1.0212
1.0891 1.0891 0.8741 0.8741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77847.83233338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99445977
PAW double counting = 82518.76606044 -82122.25774763
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.26788100
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60602727 eV
energy without entropy = -846.61762313 energy(sigma->0) = -846.60989256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1036688E-03 (-0.2965907E-05)
number of electron 559.9999838 magnetization
augmentation part 41.6899968 magnetization
Broyden mixing:
rms(total) = 0.65351E-03 rms(broyden)= 0.65249E-03
rms(prec ) = 0.73430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8204
7.3574 3.5676 2.8127 2.4766 1.2498 1.2498 0.9795 0.9795 1.2501 1.0178
1.0178 0.9182 0.9182 0.8210 0.6899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77847.99030912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99664441
PAW double counting = 82519.95100580 -82123.44271864
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.11216792
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60613094 eV
energy without entropy = -846.61772680 energy(sigma->0) = -846.60999623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4344181E-04 (-0.3306399E-06)
number of electron 559.9999838 magnetization
augmentation part 41.6901178 magnetization
Broyden mixing:
rms(total) = 0.56147E-03 rms(broyden)= 0.56143E-03
rms(prec ) = 0.60952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8291
7.4437 3.7958 2.8254 2.4488 1.7670 1.2106 1.2106 0.9670 0.9670 1.0556
1.0556 0.8560 0.8717 0.8717 0.9598 0.9598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77848.05641609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99683749
PAW double counting = 82519.35281689 -82122.84342229
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.04740491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60617438 eV
energy without entropy = -846.61777024 energy(sigma->0) = -846.61003967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2132385E-04 (-0.2216442E-06)
number of electron 559.9999838 magnetization
augmentation part 41.6901603 magnetization
Broyden mixing:
rms(total) = 0.25882E-03 rms(broyden)= 0.25871E-03
rms(prec ) = 0.29258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8849
7.6836 4.5644 2.9205 2.4870 2.2102 0.9827 0.9827 1.1780 1.1780 1.0125
1.0125 1.0261 1.0261 1.0432 1.0432 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77848.10155425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99731647
PAW double counting = 82521.60024150 -82125.09024754
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.00336642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60619570 eV
energy without entropy = -846.61779157 energy(sigma->0) = -846.61006099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8788316E-05 (-0.1514677E-06)
number of electron 559.9999838 magnetization
augmentation part 41.6901603 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45931.26264767
-Hartree energ DENC = -77848.15731714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99813647
PAW double counting = 82522.10989076 -82125.59971668
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.94861243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60620449 eV
energy without entropy = -846.61780036 energy(sigma->0) = -846.61006978
--------------------------------------------------------------------------------------------------------
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 -90.3262 2 -90.3117 3 -90.2424 4 -89.9545 5 -90.1037
6 -90.2276 7 -90.4417 8 -90.2086 9 -90.2563 10 -90.3639
11 -89.9268 12 -90.4638 13 -90.2150 14 -90.3759 15 -90.4707
16 -90.2931 17 -91.2338 18 -89.9675 19 -90.4191 20 -90.1991
21 -90.4944 22 -90.2609 23 -90.1869 24 -90.6777 25 -89.9465
26 -90.5970 27 -90.1929 28 -91.2330 29 -90.8586 30 -90.5822
31 -90.6986 32 -75.4392 33 -76.3328 34 -76.1610 35 -76.0330
36 -76.4526 37 -76.1469 38 -76.1540 39 -75.9237 40 -76.0640
41 -76.2801 42 -76.0736 43 -75.7632 44 -76.2105 45 -76.3303
46 -76.2115 47 -76.7618 48 -75.4676 49 -76.0130 50 -76.1137
51 -76.1386 52 -76.4203 53 -76.2398 54 -76.1687 55 -76.2154
56 -76.0519 57 -76.3492 58 -76.0533 59 -76.3876 60 -76.1409
61 -76.0921 62 -76.6060 63 -75.4674 64 -76.5223 65 -76.1424
66 -76.9462 67 -76.5035 68 -76.4507 69 -76.1284 70 -76.6542
71 -76.0753 72 -76.4065 73 -76.0595 74 -76.5676 75 -76.2870
76 -76.8287 77 -76.3033 78 -76.3759 79 -75.4920 80 -76.1330
81 -76.0986 82 -76.5999 83 -76.4858 84 -76.2630 85 -76.1703
86 -76.9718 87 -76.0511 88 -76.5682 89 -76.0417 90 -76.5105
91 -76.1968 92 -76.3470 93 -76.2051 94 -76.4446 95 -76.5634
96 -76.5241 97 -76.4020 98 -76.3984 99 -76.0644 100 -76.3186
101 -74.6639 102 -38.9267 103 -40.6603 104 -38.9624 105 -40.6139
106 -38.9394 107 -40.7061 108 -38.9670 109 -40.6855 110 -40.5101
111 -40.3306 112 -40.6774 113 -40.2676 114 -40.1213 115 -40.4539
116 -38.9178 117 -38.8204
E-fermi : -1.2377 XC(G=0): -6.1428 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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266 -2.9763 2.00000
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277 -2.5043 2.00000
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281 2.4931 -0.00000
282 3.1306 -0.00000
283 3.6067 -0.00000
284 3.9049 -0.00000
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287 4.5027 0.00000
288 4.5379 0.00000
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290 4.8163 0.00000
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297 5.3116 0.00000
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299 5.4359 0.00000
300 5.4911 0.00000
301 5.5999 0.00000
302 5.6079 0.00000
303 5.7148 0.00000
304 5.7351 0.00000
305 5.8456 0.00000
306 5.8821 0.00000
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308 6.0073 0.00000
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310 6.0988 0.00000
311 6.1949 0.00000
312 6.2182 0.00000
313 6.2323 0.00000
314 6.2344 0.00000
315 6.3164 0.00000
316 6.3466 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
19.212 26.810 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.810 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.356 -7.078 0.200 0.016 0.076 -0.082 -0.008 -0.033
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0.016 -0.011 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.965 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57515.04265 57476.01728-69059.98585 -66.67541 411.79334 -164.29411
Hartree 67449.40619 67162.95472-56764.09071 5.19000 452.87034 -106.13163
E(xc) -2611.10421 -2609.66440 -2611.13060 0.63896 -0.12164 -0.47473
Local ************************117919.81852 69.86178 -884.29041 235.42782
n-local -800.66012 -795.05895 -782.50923 -10.54014 -5.31783 1.28145
augment 335.38961 332.15218 329.92778 0.71762 1.81942 2.01442
Kinetic 10530.56180 10479.34458 10443.03514 9.02868 27.52253 28.59224
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5020057 -22.7027237 -41.3377506 8.2214880 4.2757586 -3.5845435
in kB -12.6056732 -16.3514469 -29.7731691 5.9214580 3.0795794 -2.5817375
external PRESSURE = -19.5767631 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.110E+02 0.734E+02 -.417E+01 -.102E+02 -.733E+02 -.445E+00 -.733E+00 -.427E-01 -.374E-04 -.971E-04 -.284E-03
0.235E+01 0.779E+01 0.231E+03 -.250E+01 -.759E+01 -.231E+03 0.794E-01 -.261E+00 -.306E+00 -.362E-05 -.371E-04 0.167E-03
0.456E+02 0.566E+02 -.455E+03 -.454E+02 -.577E+02 0.455E+03 -.333E+00 0.111E+01 -.163E+00 0.854E-04 -.232E-03 0.404E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.248E-04 0.497E-05 0.213E-03
0.171E+02 -.927E+00 -.770E+02 -.144E+02 0.218E+01 0.775E+02 -.283E+01 -.745E+00 -.115E+01 -.781E-04 -.112E-04 -.432E-03
0.817E+01 0.267E+00 0.375E+03 -.799E+01 -.885E-01 -.375E+03 -.184E+00 -.169E+00 0.298E+00 -.375E-04 -.515E-04 0.450E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.576E-05 -.729E-04 -.220E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.321E-04 -.360E-04 -.920E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.248E-04 -.342E-04 0.861E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.270E-04 0.797E-04 -.150E-03
-.330E+02 0.386E+02 -.263E+02 0.388E+02 -.417E+02 0.217E+02 -.573E+01 0.303E+01 0.454E+01 0.228E-04 -.466E-04 -.133E-04
0.452E+02 0.548E+02 -.962E+02 -.509E+02 -.594E+02 0.929E+02 0.576E+01 0.464E+01 0.332E+01 -.480E-05 -.907E-04 0.438E-04
0.467E+02 -.767E+02 -.146E+03 -.517E+02 0.835E+02 0.146E+03 0.495E+01 -.672E+01 0.452E+00 -.920E-04 -.541E-04 0.143E-03
-.245E+02 0.750E+02 -.162E+03 0.269E+02 -.827E+02 0.163E+03 -.242E+01 0.777E+01 -.480E+00 0.432E-04 0.186E-04 0.250E-03
0.364E+02 -.404E+01 -.194E+03 -.411E+02 0.153E+01 0.201E+03 0.490E+01 0.247E+01 -.612E+01 0.225E-04 0.543E-04 0.275E-03
-.901E+02 -.849E+01 -.155E+03 0.973E+02 0.952E+01 0.156E+03 -.783E+01 -.902E+00 -.891E+00 -.467E-04 0.519E-04 0.171E-03
-.543E+02 0.233E+02 -.138E+03 0.626E+02 -.278E+02 0.140E+03 -.750E+01 0.420E+01 -.145E+01 -.138E-03 0.575E-04 0.149E-03
0.280E+02 -.317E+02 -.664E+02 -.291E+02 0.321E+02 0.575E+02 0.832E+00 -.273E+00 0.848E+01 -.633E-04 0.608E-04 0.298E-03
-----------------------------------------------------------------------------------------------
-.141E+03 -.382E+02 0.954E+02 0.178E-12 0.355E-13 0.412E-12 0.141E+03 0.383E+02 -.954E+02 -.877E-03 0.147E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.015335 0.068339 0.049740
3.63426 1.19171 7.19257 -0.079433 -0.055848 -0.087831
2.94698 0.85445 14.25869 -0.094637 -0.037928 -0.061947
0.97123 3.85722 3.50329 -0.012034 -0.028103 -0.037448
0.90298 3.70573 10.83359 -0.059858 0.505448 -0.575609
3.41744 3.59745 5.35298 -0.004820 0.008500 -0.093905
3.35649 3.37442 12.56645 0.015967 0.017631 0.070549
1.24822 6.13428 8.94548 -0.101806 -0.221396 0.204271
3.69168 6.06675 7.18110 -0.034275 0.005723 0.021014
3.27573 5.74106 14.52314 -0.011001 0.002304 -0.058824
1.09875 8.71490 3.43082 -0.002548 -0.011815 -0.052444
0.85291 8.51974 10.85694 0.391997 -0.165974 -0.027793
3.49687 8.47842 5.34982 -0.012859 -0.033122 -0.098732
3.36575 8.16460 12.63544 0.103458 -0.144534 0.090615
6.08082 1.67149 9.05690 0.019117 -0.055893 -0.227654
8.46497 0.94761 7.21716 0.072001 -0.028362 -0.123960
7.92553 1.18479 14.45042 0.119527 0.046319 -0.055857
5.80672 3.57953 3.47663 0.043296 -0.015910 -0.027040
5.83939 4.12208 10.79654 -0.249847 0.858301 -0.205690
8.24510 3.37049 5.37307 0.016411 0.059055 -0.097614
8.16456 3.43858 12.55363 -0.053667 0.001877 0.008117
6.15272 6.59847 9.01979 -0.059726 -0.081188 0.099328
8.52731 5.87548 7.14392 0.059011 0.014119 0.006085
7.98563 6.40239 15.23822 0.085614 -0.110870 -0.111177
5.87792 8.45681 3.45466 0.041764 -0.007175 -0.017142
5.74215 8.99612 10.84903 0.350703 -0.645493 0.578974
8.34349 8.26946 5.30158 -0.001256 0.012541 -0.120356
8.19470 8.34085 12.75747 0.011675 0.090091 -0.066001
9.41046 3.77135 15.24635 -0.044294 -0.080679 0.054764
5.28449 2.08958 15.20422 -0.064080 -0.079014 -0.061283
5.60269 4.94966 16.32565 0.479081 -0.097825 0.136185
0.68906 0.15158 2.41805 -0.010659 -0.018567 0.024505
0.78567 0.28331 10.26951 -0.114410 -0.007448 -0.041734
2.92915 2.34931 6.28508 0.005370 0.005204 0.040538
2.93594 1.81701 12.93132 -0.017221 -0.054733 0.019043
1.49618 2.62137 2.51760 0.004426 0.039578 0.014935
1.51343 2.69829 9.71899 -0.026480 -0.151094 -0.060761
4.06631 4.77389 6.27283 0.021215 -0.067121 -0.002119
3.49459 4.24695 13.94641 0.084686 -0.045715 -0.007118
4.52441 3.01355 4.30959 0.029252 -0.022068 0.018739
4.36128 3.65678 11.25752 -0.518852 -0.663699 1.262221
2.16173 4.24702 4.55125 -0.037269 0.020582 0.025527
1.92544 3.96410 12.03223 0.003910 0.014966 -0.027266
2.59657 0.68791 8.34404 0.021296 -0.004131 -0.009484
1.46901 0.69276 14.92935 -0.009831 -0.020498 -0.059487
0.12807 1.41329 7.87155 -0.031357 0.027946 -0.017802
8.73063 2.24728 15.42540 -0.008641 0.065482 0.005855
0.48642 5.07362 2.56712 -0.004560 -0.018125 0.028404
0.68239 5.13945 10.10047 -0.273215 0.157519 -0.452327
2.99592 7.23511 6.28094 -0.014786 0.044790 0.000098
3.71812 6.70168 13.25543 0.216795 0.072250 0.159917
1.60715 7.43449 2.49554 0.003330 0.003569 0.025916
1.39514 7.58721 9.65202 -0.033467 0.132077 0.046822
4.10124 9.67208 6.28252 0.020217 -0.023851 0.029807
3.66061 9.19995 13.85262 0.011450 0.030606 -0.001285
4.63566 7.89038 4.34491 0.010146 0.002878 0.038507
4.27747 8.48321 11.32740 0.099086 -0.084774 0.016367
2.26703 9.11407 4.49902 -0.014293 0.024318 0.039195
1.81753 8.41040 12.17232 0.036781 -0.121751 -0.023509
2.69151 5.62938 8.39388 0.058590 0.020890 -0.059629
0.27148 6.26216 7.65740 -0.007222 0.063646 -0.068131
8.99402 5.24250 15.91618 0.170164 -0.107792 0.028509
5.42859 9.62889 2.44543 0.011127 -0.014000 0.017885
5.59987 0.78541 10.34024 0.071786 -0.054387 0.245524
7.95691 1.90265 6.00586 -0.026939 0.021450 0.046207
7.64802 1.95469 13.02569 0.014196 -0.006260 0.032950
6.33020 2.31104 2.53359 -0.014899 0.025921 0.013288
6.41125 3.16724 9.60722 0.081377 -0.046991 0.204012
8.55761 4.33848 6.64003 -0.012024 -0.084115 -0.025395
8.98339 4.17574 13.72601 0.079654 0.029170 -0.015341
9.49345 3.21236 4.35201 0.047373 -0.032465 0.008392
9.21417 3.18482 11.40914 1.108007 -0.322091 -1.742482
6.97112 3.95283 4.55476 -0.039499 0.013210 0.021308
6.87229 4.24589 12.05238 0.006666 -0.011975 -0.035068
7.38561 0.95345 8.42688 -0.093342 0.027166 0.087387
6.50127 0.95849 15.24602 0.159167 -0.167958 -0.007665
4.94423 1.81539 7.91366 0.080068 0.017971 0.094225
3.83336 1.44731 15.50819 -0.148329 -0.080691 -0.007840
5.39188 4.76836 2.47371 -0.007354 -0.005330 -0.002966
5.71996 5.64559 10.25988 -0.194114 0.056735 -0.329544
8.04192 6.78240 5.88734 -0.032912 0.036821 0.011399
8.17093 7.00333 13.71077 0.188037 0.042698 -0.115721
6.37031 7.17392 2.51569 0.011431 0.020559 0.019104
6.31022 8.09821 9.62411 -0.005880 0.125181 -0.040831
8.65981 9.20799 6.59356 0.011850 -0.021706 0.027814
8.64310 9.53418 13.90451 -0.045057 0.079210 0.062078
9.59077 8.13619 4.28109 0.059174 -0.028201 0.025843
9.11864 8.07752 11.38299 -0.719752 0.404358 1.662639
7.07350 8.86620 4.48648 -0.049151 0.038658 0.006447
6.74850 8.83378 12.16381 0.016814 -0.015650 -0.018526
7.55532 6.06459 8.42570 -0.023592 -0.007181 0.003652
6.56022 5.63779 15.20223 -0.113298 -0.252796 -0.252653
5.06044 6.64361 7.82687 0.011831 0.021548 -0.037684
4.17988 5.70029 15.94743 -0.413639 0.095264 -0.324233
5.48267 3.33216 16.19788 0.186068 -0.022496 -0.035488
5.27507 2.59695 13.64007 -0.075748 0.004404 -0.235855
8.07174 7.57904 16.36129 0.078511 0.084909 0.148336
1.18585 3.56484 15.77231 0.001156 0.016157 -0.017793
1.75537 6.27838 14.77449 0.107260 0.053112 0.356986
6.29375 5.04985 17.84357 -0.367702 0.539303 -0.389788
3.88207 6.49459 18.51385 -0.687598 0.502817 0.666980
0.99677 1.09538 2.51430 0.003274 -0.015897 -0.014632
1.93781 2.90544 1.70088 0.007577 -0.015806 -0.006639
0.92650 5.96792 2.56807 0.010099 0.010601 -0.012734
2.03831 7.68318 1.66149 0.000574 -0.016453 0.002015
5.76374 0.82128 2.53251 0.003416 -0.014912 -0.029361
6.70644 2.57656 1.67841 0.000007 -0.012028 0.000137
5.76637 5.69054 2.53888 0.013708 0.017804 -0.013093
6.75992 7.42664 1.66255 0.003779 -0.020295 0.001651
5.99511 2.20906 13.09971 0.077981 -0.064975 -0.101627
0.78789 0.13339 14.50524 0.004880 0.021071 0.015298
7.48736 8.34865 16.27818 -0.035950 0.060689 0.002690
1.45485 2.62428 15.81545 0.005897 -0.023995 0.000575
1.19242 5.96684 15.50722 0.229559 -0.035401 0.102871
7.26836 5.16676 17.91906 -0.648564 0.120723 -0.188956
4.70963 6.02792 18.64428 0.781362 -0.326868 0.451581
3.81420 6.51324 17.55148 -0.331589 0.129356 -0.442945
-----------------------------------------------------------------------------------
total drift: 0.059317 0.094243 0.027504
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6062044914 eV
energy without entropy= -846.6178003556 energy(sigma->0) = -846.61006978
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.948 0.476 2.040
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.509 2.109
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.949 0.474 2.042
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.622 0.957 0.481 2.059
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.501 2.083
27 0.617 0.981 0.518 2.116
28 0.601 0.901 0.440 1.942
29 0.623 0.955 0.473 2.051
30 0.631 0.993 0.510 2.134
31 0.619 0.954 0.479 2.052
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.004 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.004 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.982 0.005 4.222
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.989 0.007 4.237
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
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 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.994 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.235 2.963 0.005 4.203
95 1.234 3.004 0.005 4.242
96 1.245 2.988 0.011 4.244
97 1.243 2.961 0.011 4.214
98 1.246 2.958 0.011 4.215
99 1.242 2.963 0.010 4.214
100 1.238 2.949 0.009 4.196
101 1.250 2.955 0.016 4.221
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.147 0.005 0.000 0.152
116 0.161 0.006 0.000 0.168
117 0.158 0.006 0.000 0.165
--------------------------------------------------
tot 108.12 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1000.138
User time (sec): 827.493
System time (sec): 172.645
Elapsed time (sec): 1001.215
Maximum memory used (kb): 943704.
Average memory used (kb): N/A
Minor page faults: 297410
Major page faults: 0
Voluntary context switches: 22708