iterations/neb0_image03_iter34_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 06:53:20
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 0.345 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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.68
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.838 0.539- 55 1.63 51 1.63 57 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.813 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.820 0.657 0.650- 92 1.62 97 1.63 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.214 0.649- 95 1.60 78 1.62 96 1.65 76 1.66
31 0.576 0.507 0.697- 92 1.62 95 1.62 100 1.65 94 1.67
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.566- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.863 0.520- 12 1.64 14 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.538 0.679- 29 1.67 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.839 0.719 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.673 0.578 0.649- 24 1.62 31 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.585 0.681- 31 1.67 10 1.68
95 0.563 0.342 0.691- 30 1.60 31 1.62
96 0.541 0.266 0.582- 110 0.98 30 1.65
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 0.181 0.645 0.631- 114 0.97 10 1.63
100 0.644 0.520 0.761- 115 0.98 31 1.65
101 0.399 0.666 0.790- 116 0.98 117 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 0.227 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 0.123 0.612 0.662- 99 0.97
115 0.744 0.531 0.764- 100 0.98
116 0.485 0.618 0.797- 101 0.98
117 0.391 0.668 0.749- 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
0.302324690 0.087637810 0.608600580
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344521280 0.346256450 0.536407210
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336579390 0.589001560 0.619994840
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345654010 0.837512080 0.539415200
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813351890 0.121707350 0.616801520
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837890570 0.352934010 0.535883750
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.819929970 0.657035790 0.650338600
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841073220 0.856024670 0.544549160
0.965661830 0.387062590 0.650823570
0.542214570 0.214370110 0.648899580
0.576350750 0.507229440 0.696674530
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301263680 0.186369200 0.551982740
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358968750 0.435637870 0.595375650
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197668310 0.406817350 0.513569730
0.266469850 0.070596270 0.356161400
0.150680900 0.071097280 0.637156190
0.013143400 0.145037230 0.335993460
0.895846390 0.230759630 0.658438310
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.382482580 0.687924280 0.566130550
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375653290 0.944184870 0.591290400
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186672240 0.862746570 0.519529660
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923116950 0.537869860 0.679330500
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784950560 0.200609930 0.556020380
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922031090 0.428631500 0.585895000
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705340910 0.435716590 0.514428120
0.757940430 0.097847130 0.359697430
0.667244520 0.098456050 0.650771420
0.507396410 0.186302410 0.337791170
0.393239260 0.148298370 0.661915580
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.839052860 0.718882250 0.585155120
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886970250 0.978618050 0.593539100
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692653890 0.906541950 0.519198030
0.775356140 0.622372230 0.359647080
0.673460900 0.578134890 0.648804710
0.519321740 0.681792840 0.334086530
0.428295070 0.585070780 0.680564190
0.562615450 0.341709590 0.691272300
0.541263700 0.266394910 0.582086070
0.828340750 0.777744000 0.698406370
0.121789440 0.365834160 0.673191230
0.181115700 0.644548930 0.631178800
0.644365120 0.519952290 0.761031530
0.398810680 0.666253560 0.790337710
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
0.615340910 0.226589500 0.559092770
0.080741200 0.013717800 0.619150270
0.768462140 0.856813100 0.694846220
0.149345640 0.269179550 0.675056160
0.122796370 0.612236640 0.662073940
0.743926960 0.530817880 0.764341500
0.485480410 0.617917800 0.796701670
0.390805400 0.668178170 0.748665810
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
0.30232469 0.08763781 0.60860058
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34452128 0.34625645 0.53640721
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33657939 0.58900156 0.61999484
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34565401 0.83751208 0.53941520
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81335189 0.12170735 0.61680152
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83789057 0.35293401 0.53588375
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81992997 0.65703579 0.65033860
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84107322 0.85602467 0.54454916
0.96566183 0.38706259 0.65082357
0.54221457 0.21437011 0.64889958
0.57635075 0.50722944 0.69667453
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30126368 0.18636920 0.55198274
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35896875 0.43563787 0.59537565
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19766831 0.40681735 0.51356973
0.26646985 0.07059627 0.35616140
0.15068090 0.07109728 0.63715619
0.01314340 0.14503723 0.33599346
0.89584639 0.23075963 0.65843831
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38248258 0.68792428 0.56613055
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37565329 0.94418487 0.59129040
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18667224 0.86274657 0.51952966
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92311695 0.53786986 0.67933050
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78495056 0.20060993 0.55602038
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92203109 0.42863150 0.58589500
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70534091 0.43571659 0.51442812
0.75794043 0.09784713 0.35969743
0.66724452 0.09845605 0.65077142
0.50739641 0.18630241 0.33779117
0.39323926 0.14829837 0.66191558
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83905286 0.71888225 0.58515512
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88697025 0.97861805 0.59353910
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69265389 0.90654195 0.51919803
0.77535614 0.62237223 0.35964708
0.67346090 0.57813489 0.64880471
0.51932174 0.68179284 0.33408653
0.42829507 0.58507078 0.68056419
0.56261545 0.34170959 0.69127230
0.54126370 0.26639491 0.58208607
0.82834075 0.77774400 0.69840637
0.12178944 0.36583416 0.67319123
0.18111570 0.64454893 0.63117880
0.64436512 0.51995229 0.76103153
0.39881068 0.66625356 0.79033771
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
0.61534091 0.22658950 0.55909277
0.08074120 0.01371780 0.61915027
0.76846214 0.85681310 0.69484622
0.14934564 0.26917955 0.67505616
0.12279637 0.61223664 0.66207394
0.74392696 0.53081788 0.76434150
0.48548041 0.61791780 0.79670167
0.39080540 0.66817817 0.74866581
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94594852 0.85397086 14.25809964
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35712560 3.37403365 12.56677647
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27973728 5.73941968 14.52504071
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36816328 8.16098571 12.63724669
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92556109 1.18595536 14.45022863
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16467384 3.43910193 12.55451301
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.98966001 6.40236699 15.23592461
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19568660 8.34137831 12.75752346
9.40971788 3.77166174 15.24728633
5.28351228 2.08889095 15.20221171
5.61614614 4.94260598 16.32146795
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93560970 1.81604112 12.93167500
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49790637 4.24499481 13.94827021
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92614327 3.96415844 12.03174729
2.59656749 0.68791265 8.34403531
1.46828291 0.69279465 14.92709133
0.12807350 1.41328918 7.87154726
8.72941390 2.24859568 15.42568203
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.72703265 6.70335432 13.26312536
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66048587 9.20043951 13.85256228
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81899404 8.40687866 12.17137462
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99514696 5.24117603 15.91513757
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64880944 1.95480735 13.02626754
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98456599 4.17672250 13.72616057
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87306754 4.24576188 12.05185738
7.38561409 0.95345375 8.42687629
6.50184412 0.95938726 15.24606458
4.94423299 1.81539030 7.91366344
3.83184919 1.44506677 15.50714640
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.17599956 7.00501869 13.70882690
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64292195 9.53596744 13.90524410
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74944115 8.83363485 12.16360530
7.55531834 6.06459417 8.42569670
6.56241852 5.63353137 15.19998913
5.06043722 6.64360761 7.82687232
4.17344422 5.70111690 15.94404006
5.48230498 3.32972759 16.19490624
5.27424670 2.59583725 13.63692618
8.07161734 7.57858641 16.36204095
1.18675528 3.56480512 15.77130872
1.76484934 6.28069103 14.78705495
6.27889993 5.06658150 17.82920315
3.88613889 6.49218789 18.51577896
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
5.99607874 2.20796060 13.09824651
0.78676809 0.13367063 14.50525440
7.48814100 8.34906103 16.27863489
1.45527171 2.62297167 15.81499970
1.19656712 5.96582974 15.51085640
7.24906235 5.17245928 17.90674807
4.73067647 6.02118878 18.66487178
3.80813288 6.51094191 17.53950302
--------------------------------------------------------------------------------------------------------
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) : 0.4235111E+04 (-0.2386651E+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 = 45946.89840980
-Hartree energ DENC = -76050.64218679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07658127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02034465
eigenvalues EBANDS = -1934.30223586
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.11082947 eV
energy without entropy = 4235.09048482 energy(sigma->0) = 4235.10404792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4663301E+04 (-0.4564286E+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 = 45946.89840980
-Hartree energ DENC = -76050.64218679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07658127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01944252
eigenvalues EBANDS = -6597.60187911
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.18971590 eV
energy without entropy = -428.20915842 energy(sigma->0) = -428.19619674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5147543E+03 (-0.5125102E+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 = 45946.89840980
-Hartree energ DENC = -76050.64218679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07658127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01198355
eigenvalues EBANDS = -7112.34869720
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.94399297 eV
energy without entropy = -942.95597652 energy(sigma->0) = -942.94798749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233478E+02 (-0.1228814E+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 = 45946.89840980
-Hartree energ DENC = -76050.64218679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07658127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191680
eigenvalues EBANDS = -7124.68341475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27877727 eV
energy without entropy = -955.29069407 energy(sigma->0) = -955.28274953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4069528E+00 (-0.4064121E+00)
number of electron 559.9999790 magnetization
augmentation part 51.9005117 magnetization
Broyden mixing:
rms(total) = 0.81289E+01 rms(broyden)= 0.81233E+01
rms(prec ) = 0.84406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -76050.64218679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07658127
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01190377
eigenvalues EBANDS = -7125.09035454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68573009 eV
energy without entropy = -955.69763386 energy(sigma->0) = -955.68969801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081908E+03 (-0.4709652E+02)
number of electron 559.9999827 magnetization
augmentation part 42.2587954 magnetization
Broyden mixing:
rms(total) = 0.37652E+01 rms(broyden)= 0.37629E+01
rms(prec ) = 0.37979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77354.51750534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.04626031
PAW double counting = 45926.44263985 -45529.83039718
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.26307707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.49490279 eV
energy without entropy = -847.50649862 energy(sigma->0) = -847.49876807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4741498E+00 (-0.1441388E+01)
number of electron 559.9999828 magnetization
augmentation part 41.5767813 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77561.73665488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20634693
PAW double counting = 65614.16213092 -65217.23529765
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5577.04445497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02075300 eV
energy without entropy = -847.03234886 energy(sigma->0) = -847.02461828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3335530E+00 (-0.9631217E-01)
number of electron 559.9999828 magnetization
augmentation part 41.7899708 magnetization
Broyden mixing:
rms(total) = 0.59376E+00 rms(broyden)= 0.59374E+00
rms(prec ) = 0.61098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5582
1.0866 1.0866 2.5012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77657.42140819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16226061
PAW double counting = 75654.32588800 -75257.45863013
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5484.92248699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68720005 eV
energy without entropy = -846.69879591 energy(sigma->0) = -846.69106533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4442704E-01 (-0.4110503E-01)
number of electron 559.9999827 magnetization
augmentation part 41.7152547 magnetization
Broyden mixing:
rms(total) = 0.85907E-01 rms(broyden)= 0.85862E-01
rms(prec ) = 0.96305E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.5199 1.0374 1.0374 1.4051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77780.35759775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06523526
PAW double counting = 83506.03628589 -83109.75052938
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5367.26334368
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64277300 eV
energy without entropy = -846.65436886 energy(sigma->0) = -846.64663829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6938426E-02 (-0.7471474E-02)
number of electron 559.9999827 magnetization
augmentation part 41.6719495 magnetization
Broyden mixing:
rms(total) = 0.60112E-01 rms(broyden)= 0.60082E-01
rms(prec ) = 0.68131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3792
2.5513 1.6533 1.0269 1.0269 0.6373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77802.99905564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61273226
PAW double counting = 83065.39003957 -82669.06862782
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.21197646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64971143 eV
energy without entropy = -846.66130729 energy(sigma->0) = -846.65357672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1204609E-03 (-0.6724394E-03)
number of electron 559.9999827 magnetization
augmentation part 41.6853220 magnetization
Broyden mixing:
rms(total) = 0.34559E-01 rms(broyden)= 0.34556E-01
rms(prec ) = 0.43180E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.5104 2.2095 1.0319 1.0319 1.0084 1.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77813.13721478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71297808
PAW double counting = 82859.25446918 -82462.85404561
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5335.25295449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.64959097 eV
energy without entropy = -846.66118683 energy(sigma->0) = -846.65345626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1176932E-02 (-0.6906326E-03)
number of electron 559.9999827 magnetization
augmentation part 41.6858354 magnetization
Broyden mixing:
rms(total) = 0.11926E-01 rms(broyden)= 0.11914E-01
rms(prec ) = 0.21004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4973
2.9345 2.5212 1.1432 1.1432 0.8991 0.9200 0.9200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77829.53837154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85366677
PAW double counting = 82542.03130189 -82145.56605674
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.05848493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65076790 eV
energy without entropy = -846.66236376 energy(sigma->0) = -846.65463319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3403035E-02 (-0.4482279E-03)
number of electron 559.9999827 magnetization
augmentation part 41.6908375 magnetization
Broyden mixing:
rms(total) = 0.13487E-01 rms(broyden)= 0.13481E-01
rms(prec ) = 0.17614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5032
3.1207 2.5445 1.1403 1.1403 1.1456 1.1456 0.8943 0.8943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77842.07621848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92491387
PAW double counting = 82433.13987746 -82036.62420583
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5306.64571462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65417094 eV
energy without entropy = -846.66576680 energy(sigma->0) = -846.65803622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4182179E-02 (-0.3070030E-03)
number of electron 559.9999827 magnetization
augmentation part 41.6909791 magnetization
Broyden mixing:
rms(total) = 0.95177E-02 rms(broyden)= 0.95091E-02
rms(prec ) = 0.12324E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5782
3.4180 2.4766 2.0516 1.1463 1.1463 0.9002 1.0333 1.0156 1.0156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77849.33952376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94886281
PAW double counting = 82479.78403954 -82083.26542211
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5299.41348626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65835311 eV
energy without entropy = -846.66994898 energy(sigma->0) = -846.66221840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4578083E-02 (-0.1147076E-03)
number of electron 559.9999827 magnetization
augmentation part 41.6882350 magnetization
Broyden mixing:
rms(total) = 0.35287E-02 rms(broyden)= 0.35226E-02
rms(prec ) = 0.55133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6985
4.7106 2.7490 2.4943 1.0925 1.0925 1.0718 1.0718 0.9051 0.9051 0.8919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77857.21557777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98559180
PAW double counting = 82572.38767236 -82175.87865745
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.56913680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66293120 eV
energy without entropy = -846.67452706 energy(sigma->0) = -846.66679649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2434648E-02 (-0.4201689E-04)
number of electron 559.9999827 magnetization
augmentation part 41.6873429 magnetization
Broyden mixing:
rms(total) = 0.37737E-02 rms(broyden)= 0.37725E-02
rms(prec ) = 0.44614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7179
5.2990 2.8375 2.4718 1.0468 1.0468 1.0289 1.0289 1.2098 1.1407 0.8934
0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77861.67506402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98971049
PAW double counting = 82596.05797904 -82199.55223758
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.11293044
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66536585 eV
energy without entropy = -846.67696171 energy(sigma->0) = -846.66923113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1069618E-02 (-0.2489051E-04)
number of electron 559.9999827 magnetization
augmentation part 41.6874853 magnetization
Broyden mixing:
rms(total) = 0.26499E-02 rms(broyden)= 0.26478E-02
rms(prec ) = 0.31142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
5.6042 2.8278 2.4599 1.3262 1.2079 1.2079 1.0100 1.0100 1.0516 1.0516
0.8384 0.8384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77862.89428164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98408416
PAW double counting = 82580.92069973 -82184.41570537
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.88840901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66643546 eV
energy without entropy = -846.67803133 energy(sigma->0) = -846.67030075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.6653202E-03 (-0.3354305E-05)
number of electron 559.9999827 magnetization
augmentation part 41.6877578 magnetization
Broyden mixing:
rms(total) = 0.13832E-02 rms(broyden)= 0.13829E-02
rms(prec ) = 0.17717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8475
6.7104 3.1470 2.4965 2.4965 0.9683 0.9683 1.1875 1.1875 1.0357 1.0357
0.8785 0.9527 0.9527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77863.56520182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98152548
PAW double counting = 82570.32892208 -82173.82442015
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.21510303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66710078 eV
energy without entropy = -846.67869665 energy(sigma->0) = -846.67096607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.5877387E-03 (-0.4043267E-05)
number of electron 559.9999827 magnetization
augmentation part 41.6880239 magnetization
Broyden mixing:
rms(total) = 0.70028E-03 rms(broyden)= 0.69949E-03
rms(prec ) = 0.86176E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8490
7.0810 3.3840 2.5857 2.4918 0.9849 0.9849 1.2021 1.2021 1.0256 1.0256
1.0944 1.0944 0.8645 0.8645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77864.32575347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97913968
PAW double counting = 82563.04121044 -82166.53758171
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.45188012
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66768852 eV
energy without entropy = -846.67928439 energy(sigma->0) = -846.67155381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1060766E-03 (-0.3122412E-05)
number of electron 559.9999827 magnetization
augmentation part 41.6878334 magnetization
Broyden mixing:
rms(total) = 0.66107E-03 rms(broyden)= 0.65997E-03
rms(prec ) = 0.74324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8093
7.3134 3.5226 2.8058 2.4783 1.2406 1.2406 0.9817 0.9817 1.2098 0.9262
0.9262 1.0406 0.9720 0.8500 0.6500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77864.48933115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98121924
PAW double counting = 82564.60718460 -82168.10340969
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.29063426
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66779460 eV
energy without entropy = -846.67939046 energy(sigma->0) = -846.67165989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4212229E-04 (-0.3101515E-06)
number of electron 559.9999827 magnetization
augmentation part 41.6879465 magnetization
Broyden mixing:
rms(total) = 0.56375E-03 rms(broyden)= 0.56371E-03
rms(prec ) = 0.61392E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8192
7.4024 3.7414 2.8162 2.4472 1.6805 0.9686 0.9686 1.2082 1.2082 0.9848
0.9848 1.0542 1.0542 0.8586 0.8647 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77864.54741852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98136614
PAW double counting = 82563.87563207 -82167.37079233
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.23380073
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66783672 eV
energy without entropy = -846.67943259 energy(sigma->0) = -846.67170201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2322490E-04 (-0.2237559E-06)
number of electron 559.9999827 magnetization
augmentation part 41.6879845 magnetization
Broyden mixing:
rms(total) = 0.24967E-03 rms(broyden)= 0.24954E-03
rms(prec ) = 0.28614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
7.7501 4.6149 2.9292 2.4960 2.2134 0.9826 0.9826 1.1819 1.1819 0.9750
0.9750 1.0357 1.0357 1.0857 1.0074 0.8462 0.8462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77864.59547844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98182456
PAW double counting = 82566.16262760 -82169.65717292
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.18683741
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66785995 eV
energy without entropy = -846.67945581 energy(sigma->0) = -846.67172523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9848023E-05 (-0.1516646E-06)
number of electron 559.9999827 magnetization
augmentation part 41.6879845 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45946.89840980
-Hartree energ DENC = -77864.65825804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98272875
PAW double counting = 82566.79168218 -82170.28597520
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.12522414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66786979 eV
energy without entropy = -846.67946566 energy(sigma->0) = -846.67173508
--------------------------------------------------------------------------------------------------------
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 -90.3235 2 -90.3096 3 -90.2227 4 -89.9542 5 -90.1000
6 -90.2264 7 -90.4334 8 -90.2043 9 -90.2541 10 -90.2864
11 -89.9264 12 -90.4586 13 -90.2138 14 -90.3687 15 -90.4686
16 -90.2913 17 -91.2351 18 -89.9676 19 -90.4185 20 -90.1980
21 -90.5003 22 -90.2588 23 -90.1849 24 -90.7245 25 -89.9464
26 -90.5939 27 -90.1918 28 -91.2365 29 -90.8643 30 -90.5956
31 -90.6900 32 -75.4392 33 -76.3306 34 -76.1594 35 -76.0200
36 -76.4527 37 -76.1430 38 -76.1524 39 -75.9016 40 -76.0634
41 -76.2754 42 -76.0729 43 -75.7583 44 -76.2076 45 -76.3247
46 -76.2093 47 -76.7752 48 -75.4677 49 -76.0093 50 -76.1119
51 -76.1267 52 -76.4201 53 -76.2322 54 -76.1670 55 -76.1928
56 -76.0512 57 -76.3396 58 -76.0524 59 -76.3719 60 -76.1377
61 -76.0890 62 -76.6395 63 -75.4677 64 -76.5200 65 -76.1411
66 -76.9567 67 -76.5041 68 -76.4485 69 -76.1267 70 -76.6620
71 -76.0747 72 -76.4028 73 -76.0590 74 -76.5719 75 -76.2850
76 -76.8328 77 -76.3012 78 -76.3728 79 -75.4926 80 -76.1317
81 -76.0972 82 -76.6293 83 -76.4863 84 -76.2599 85 -76.1687
86 -76.9746 87 -76.0504 88 -76.5679 89 -76.0411 90 -76.5097
91 -76.1947 92 -76.3904 93 -76.2029 94 -76.3471 95 -76.6099
96 -76.5292 97 -76.4220 98 -76.3890 99 -76.0277 100 -76.4296
101 -74.5656 102 -38.9268 103 -40.6606 104 -38.9625 105 -40.6138
106 -38.9398 107 -40.7073 108 -38.9676 109 -40.6864 110 -40.5107
111 -40.3363 112 -40.6902 113 -40.2467 114 -40.1302 115 -40.6115
116 -38.6001 117 -38.5493
E-fermi : -1.1381 XC(G=0): -6.1426 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.3065 2.00013
281 2.4925 -0.00000
282 3.1302 -0.00000
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300 5.4939 0.00000
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304 5.7292 0.00000
305 5.8473 0.00000
306 5.8791 0.00000
307 5.9243 0.00000
308 6.0105 0.00000
309 6.0667 0.00000
310 6.0959 0.00000
311 6.1961 0.00000
312 6.2151 0.00000
313 6.2295 0.00000
314 6.2365 0.00000
315 6.3196 0.00000
316 6.3442 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 26.809 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.809 37.416 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
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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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0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.015 0.046
0.016 -0.011 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.976 0.046 -0.009 -1.965
-0.082 0.047 -1.968 -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 57526.68832 57490.43029-69070.40876 -63.44991 415.81227 -165.02557
Hartree 67465.78995 67177.22351-56778.24104 4.68101 456.17719 -106.45835
E(xc) -2611.06747 -2609.65730 -2611.15208 0.62509 -0.11999 -0.47528
Local ************************117943.97297 68.10708 -891.67249 236.60443
n-local -800.83419 -794.70795 -781.58570 -10.36320 -5.27979 1.26248
augment 335.39430 332.11765 329.91154 0.66813 1.81715 2.01532
Kinetic 10530.51390 10479.02090 10442.97906 8.58504 27.67909 28.45625
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.1458176 -22.6322136 -40.9268174 8.8532430 4.4134407 -3.6207362
in kB -13.0693734 -16.3006625 -29.4771979 6.3764743 3.1787437 -2.6078049
external PRESSURE = -19.6157446 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
-----------------------------------------------------------------------------------------------
0.462E+01 0.110E+02 0.734E+02 -.416E+01 -.102E+02 -.733E+02 -.446E+00 -.736E+00 -.424E-01 -.318E-04 -.886E-04 -.282E-03
0.235E+01 0.780E+01 0.231E+03 -.251E+01 -.759E+01 -.231E+03 0.798E-01 -.261E+00 -.307E+00 -.802E-05 -.370E-04 0.176E-03
0.458E+02 0.566E+02 -.455E+03 -.456E+02 -.578E+02 0.455E+03 -.359E+00 0.109E+01 -.162E+00 0.894E-04 -.220E-03 0.381E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.124E-04 -.157E-04 0.201E-03
0.171E+02 -.995E+00 -.771E+02 -.143E+02 0.224E+01 0.776E+02 -.283E+01 -.744E+00 -.114E+01 -.689E-04 -.903E-05 -.446E-03
0.817E+01 0.266E+00 0.375E+03 -.799E+01 -.873E-01 -.375E+03 -.184E+00 -.169E+00 0.297E+00 -.393E-04 -.521E-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 -.656E-06 -.639E-04 -.204E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.224E-04 -.465E-04 -.647E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.231E-04 -.301E-04 0.970E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.203E-04 0.762E-04 -.134E-03
-.331E+02 0.387E+02 -.264E+02 0.389E+02 -.417E+02 0.218E+02 -.573E+01 0.303E+01 0.452E+01 0.195E-04 -.470E-04 -.100E-04
0.453E+02 0.549E+02 -.963E+02 -.511E+02 -.595E+02 0.930E+02 0.579E+01 0.466E+01 0.332E+01 -.229E-04 -.109E-03 0.313E-04
0.466E+02 -.767E+02 -.146E+03 -.515E+02 0.835E+02 0.146E+03 0.494E+01 -.673E+01 0.453E+00 -.120E-03 -.197E-04 0.134E-03
-.244E+02 0.748E+02 -.163E+03 0.268E+02 -.826E+02 0.163E+03 -.240E+01 0.774E+01 -.482E+00 0.483E-04 -.502E-05 0.257E-03
0.373E+02 -.360E+01 -.194E+03 -.421E+02 0.994E+00 0.200E+03 0.500E+01 0.253E+01 -.612E+01 0.193E-05 0.445E-04 0.307E-03
-.909E+02 -.783E+01 -.156E+03 0.985E+02 0.882E+01 0.157E+03 -.800E+01 -.849E+00 -.922E+00 -.580E-04 0.509E-04 0.167E-03
-.521E+02 0.217E+02 -.139E+03 0.590E+02 -.254E+02 0.140E+03 -.698E+01 0.386E+01 -.151E+01 -.154E-03 0.660E-04 0.149E-03
0.286E+02 -.318E+02 -.689E+02 -.297E+02 0.321E+02 0.611E+02 0.892E+00 -.272E+00 0.802E+01 -.712E-04 0.700E-04 0.318E-03
-----------------------------------------------------------------------------------------------
-.138E+03 -.368E+02 0.980E+02 0.483E-12 0.178E-12 0.517E-11 0.138E+03 0.369E+02 -.980E+02 -.875E-03 0.135E-02 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.017109 0.069578 0.051139
3.63426 1.19171 7.19257 -0.080071 -0.056254 -0.085993
2.94595 0.85397 14.25810 -0.091594 -0.067099 -0.090296
0.97123 3.85722 3.50329 -0.011940 -0.028189 -0.035920
0.90298 3.70573 10.83359 -0.053816 0.505105 -0.572355
3.41744 3.59745 5.35298 -0.004991 0.008472 -0.092103
3.35713 3.37403 12.56678 0.005857 0.010645 0.098586
1.24822 6.13428 8.94548 -0.101398 -0.216322 0.207348
3.69168 6.06675 7.18110 -0.035223 0.005705 0.023005
3.27974 5.73942 14.52504 -0.022000 -0.002336 -0.046608
1.09875 8.71490 3.43082 -0.002436 -0.012050 -0.051064
0.85291 8.51974 10.85694 0.419786 -0.178767 -0.017390
3.49687 8.47842 5.34982 -0.013105 -0.033327 -0.096920
3.36816 8.16099 12.63725 0.076017 -0.076851 0.081701
6.08082 1.67149 9.05690 0.018648 -0.055895 -0.227390
8.46497 0.94761 7.21716 0.072368 -0.028460 -0.122779
7.92556 1.18596 14.45023 0.116623 0.028177 -0.031947
5.80672 3.57953 3.47663 0.043066 -0.016012 -0.024909
5.83939 4.12208 10.79654 -0.254693 0.855760 -0.209845
8.24510 3.37049 5.37307 0.016602 0.058917 -0.095893
8.16467 3.43910 12.55451 -0.020861 -0.001232 -0.025767
6.15272 6.59847 9.01979 -0.059792 -0.079170 0.099072
8.52731 5.87548 7.14392 0.060389 0.014384 0.007543
7.98966 6.40237 15.23592 0.023695 -0.087094 -0.098333
5.87792 8.45681 3.45466 0.041517 -0.007140 -0.015260
5.74215 8.99612 10.84903 0.347686 -0.650045 0.584542
8.34349 8.26946 5.30158 -0.001074 0.012199 -0.118719
8.19569 8.34138 12.75752 0.013025 0.157747 -0.106641
9.40972 3.77166 15.24729 0.047142 -0.137902 0.016667
5.28351 2.08889 15.20221 -0.111846 -0.174716 -0.132389
5.61615 4.94261 16.32147 -0.390885 0.189555 -0.180501
0.68906 0.15158 2.41805 -0.010839 -0.018408 0.024016
0.78567 0.28331 10.26951 -0.114874 -0.009298 -0.036800
2.92915 2.34931 6.28508 0.005403 0.005567 0.039680
2.93561 1.81604 12.93167 -0.017984 -0.012840 -0.013951
1.49618 2.62137 2.51760 0.004412 0.039344 0.014438
1.51343 2.69829 9.71899 -0.027508 -0.152537 -0.062391
4.06631 4.77389 6.27283 0.021305 -0.067730 -0.003028
3.49791 4.24499 13.94827 0.054957 -0.073558 -0.082319
4.52441 3.01355 4.30959 0.029788 -0.022138 0.017773
4.36128 3.65678 11.25752 -0.509357 -0.661351 1.254141
2.16173 4.24702 4.55125 -0.037691 0.020507 0.024726
1.92614 3.96416 12.03175 0.009950 0.015583 -0.015820
2.59657 0.68791 8.34404 0.021439 -0.004019 -0.010452
1.46828 0.69279 14.92709 -0.017638 -0.001282 -0.025770
0.12807 1.41329 7.87155 -0.032053 0.027520 -0.018319
8.72941 2.24860 15.42568 -0.008512 0.069198 0.019881
0.48642 5.07362 2.56712 -0.004769 -0.018129 0.027882
0.68239 5.13945 10.10047 -0.274393 0.157015 -0.452199
2.99592 7.23511 6.28094 -0.014649 0.045122 -0.000836
3.72703 6.70335 13.26313 0.188560 0.067756 0.085565
1.60715 7.43449 2.49554 0.003287 0.003345 0.025547
1.39514 7.58721 9.65202 -0.037385 0.128359 0.036896
4.10124 9.67208 6.28252 0.020292 -0.024252 0.029006
3.66049 9.20044 13.85256 0.010529 0.004923 -0.024101
4.63566 7.89038 4.34491 0.010671 0.002798 0.037587
4.27747 8.48321 11.32740 0.103568 -0.096966 0.030738
2.26703 9.11407 4.49902 -0.014700 0.024312 0.038427
1.81899 8.40688 12.17137 0.058108 -0.133204 -0.008830
2.69151 5.62938 8.39388 0.059584 0.020248 -0.060863
0.27148 6.26216 7.65740 -0.008770 0.062714 -0.069953
8.99515 5.24118 15.91514 0.138833 -0.041493 0.069478
5.42859 9.62889 2.44543 0.011180 -0.013828 0.017238
5.59987 0.78541 10.34024 0.073346 -0.054339 0.246451
7.95691 1.90265 6.00586 -0.027089 0.021682 0.045543
7.64881 1.95481 13.02627 0.007491 0.019627 0.009140
6.33020 2.31104 2.53359 -0.014796 0.025636 0.012522
6.41125 3.16724 9.60722 0.081714 -0.046930 0.204206
8.55761 4.33848 6.64003 -0.012369 -0.084793 -0.026227
8.98457 4.17672 13.72616 0.065686 0.022648 -0.016822
9.49345 3.21236 4.35201 0.047608 -0.032489 0.007662
9.21417 3.18482 11.40914 1.093573 -0.319215 -1.720827
6.97112 3.95283 4.55476 -0.040056 0.013162 0.020338
6.87307 4.24576 12.05186 -0.003958 -0.004675 -0.028919
7.38561 0.95345 8.42688 -0.093200 0.027063 0.087044
6.50184 0.95939 15.24606 0.141357 -0.165085 -0.009571
4.94423 1.81539 7.91366 0.080175 0.017866 0.093912
3.83185 1.44507 15.50715 -0.073466 -0.027787 0.018553
5.39188 4.76836 2.47371 -0.007295 -0.005252 -0.003853
5.71996 5.64559 10.25988 -0.193389 0.055569 -0.327285
8.04192 6.78240 5.88734 -0.033192 0.037094 0.010617
8.17600 7.00502 13.70883 0.167040 -0.029551 -0.033913
6.37031 7.17392 2.51569 0.011533 0.020087 0.018374
6.31022 8.09821 9.62411 -0.004195 0.124389 -0.042301
8.65981 9.20799 6.59356 0.011649 -0.022026 0.027142
8.64292 9.53597 13.90524 -0.038956 0.044623 0.048932
9.59077 8.13619 4.28109 0.059388 -0.028193 0.025157
9.11864 8.07752 11.38299 -0.711505 0.411349 1.657225
7.07350 8.86620 4.48648 -0.049646 0.038621 0.005587
6.74944 8.83363 12.16361 0.012852 -0.015101 -0.015198
7.55532 6.06459 8.42570 -0.023855 -0.007530 0.003582
6.56242 5.63353 15.19999 0.079346 -0.159220 -0.382237
5.06044 6.64361 7.82687 0.011995 0.021166 -0.037881
4.17344 5.70112 15.94404 0.113346 -0.110133 -0.109990
5.48230 3.32973 16.19491 0.232302 -0.037621 0.012550
5.27425 2.59584 13.63693 -0.051070 -0.017357 -0.208170
8.07162 7.57859 16.36204 0.073502 0.037186 0.105386
1.18676 3.56481 15.77131 -0.024401 -0.030663 -0.020539
1.76485 6.28069 14.78705 0.062042 0.114804 0.212442
6.27890 5.06658 17.82920 -0.302130 0.475557 -0.053090
3.88614 6.49219 18.51578 -0.040706 0.132790 0.280320
0.99677 1.09538 2.51430 0.003259 -0.016086 -0.014461
1.93781 2.90544 1.70088 0.007563 -0.015880 -0.006443
0.92650 5.96792 2.56807 0.010125 0.010580 -0.012585
2.03831 7.68318 1.66149 0.000561 -0.016542 0.002058
5.76374 0.82128 2.53251 0.003300 -0.015217 -0.029125
6.70644 2.57656 1.67841 -0.000021 -0.012158 0.000655
5.76637 5.69054 2.53888 0.013621 0.017751 -0.012803
6.75992 7.42664 1.66255 0.003727 -0.020249 0.002077
5.99608 2.20796 13.09825 0.063278 -0.061008 -0.096461
0.78677 0.13367 14.50525 -0.016292 -0.000350 -0.001559
7.48814 8.34906 16.27863 -0.035267 0.052726 -0.001121
1.45527 2.62297 15.81500 -0.008907 0.024731 -0.003760
1.19657 5.96583 15.51086 0.195048 -0.074787 0.181944
7.24906 5.17246 17.90675 -0.386944 0.139015 -0.101307
4.73068 6.02119 18.66487 -0.099240 0.157442 0.114471
3.80813 6.51094 17.53950 -0.119031 0.016412 0.264587
-----------------------------------------------------------------------------------
total drift: 0.063746 0.105091 0.024026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6678697942 eV
energy without entropy= -846.6794656582 energy(sigma->0) = -846.67173508
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
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 0.924 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.954 0.481 2.053
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 0.977 0.508 2.106
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.475 2.045
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.621 0.954 0.478 2.053
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.623 0.956 0.474 2.053
30 0.631 0.993 0.510 2.133
31 0.621 0.959 0.483 2.063
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.249
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
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 1.234 2.984 0.005 4.223
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 2.997 0.005 4.235
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.205
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.978 0.005 4.212
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.995 0.006 4.242
93 1.231 3.007 0.005 4.242
94 1.235 2.959 0.005 4.199
95 1.234 3.006 0.005 4.245
96 1.245 2.988 0.011 4.244
97 1.243 2.960 0.011 4.213
98 1.246 2.957 0.011 4.213
99 1.241 2.967 0.010 4.217
100 1.238 2.960 0.010 4.207
101 1.249 2.937 0.015 4.201
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 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.155 0.006 0.000 0.161
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.12 239.35 16.13 363.59
total amount of memory used by VASP MPI-rank0 426161. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12095. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1075.980
User time (sec): 889.424
System time (sec): 186.556
Elapsed time (sec): 1076.987
Maximum memory used (kb): 946960.
Average memory used (kb): N/A
Minor page faults: 293583
Major page faults: 0
Voluntary context switches: 23968