iterations/neb0_image03_iter15_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 00:18:04
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 0.303 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 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.330 0.591 0.618- 39 1.61 99 1.64 51 1.64 94 1.70
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 0.839 0.539- 57 1.62 51 1.62 55 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 0.814 0.121 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 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 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 0.818 0.656 0.651- 92 1.63 97 1.64 82 1.66 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 0.855 0.545- 82 1.64 90 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.649- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.571 0.511 0.699- 92 1.64 95 1.65 94 1.69 100 1.70
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 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 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 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 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- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 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 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 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 0.428 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 1.58 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 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.63 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 0.837 0.718 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.649- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.423 0.590 0.679- 31 1.69 10 1.70
95 0.567 0.342 0.692- 30 1.62 31 1.65
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.63
99 0.172 0.644 0.628- 114 0.97 10 1.64
100 0.651 0.514 0.763- 115 0.99 31 1.70
101 0.396 0.669 0.790- 116 0.92 117 0.99
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 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.97
115 0.751 0.528 0.769- 100 0.99
116 0.476 0.622 0.798- 101 0.92
117 0.373 0.682 0.749- 101 0.99
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
0.302667510 0.088119840 0.608784260
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344139350 0.346250190 0.536235410
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.330066320 0.590863990 0.618083020
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344830220 0.839146060 0.539033030
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814229540 0.121366380 0.616702600
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837465500 0.352703020 0.535837070
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818413920 0.656170320 0.650766790
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840527120 0.855486020 0.544567750
0.964924490 0.386607550 0.650873510
0.543334520 0.214666250 0.649155940
0.570628530 0.511117090 0.698619180
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300811260 0.186437330 0.552120940
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357791830 0.437278680 0.594911980
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197388800 0.406926580 0.513495620
0.266469850 0.070596270 0.356161400
0.151637190 0.070342980 0.637578620
0.013143400 0.145037230 0.335993460
0.896838560 0.229830390 0.658359650
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377987970 0.687215250 0.563986340
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376098490 0.944424780 0.591365070
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185887490 0.863957600 0.519596450
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.922615630 0.536951850 0.679369790
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784535140 0.200380880 0.556053340
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922239330 0.427778850 0.585799690
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704959330 0.435534790 0.514451890
0.757940430 0.097847130 0.359697430
0.668231870 0.097392310 0.650757570
0.507396410 0.186302410 0.337791170
0.392730450 0.149992330 0.662065910
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837036120 0.718292550 0.585079390
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886594520 0.977916870 0.593602200
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692187960 0.906372150 0.519148760
0.775356140 0.622372230 0.359647080
0.669779550 0.578805930 0.649474150
0.519321740 0.681792840 0.334086530
0.423185640 0.589799640 0.679452780
0.566765830 0.342165160 0.692285650
0.540878290 0.266842970 0.581980320
0.828566770 0.778562490 0.698633700
0.121262300 0.366451680 0.673634130
0.171844710 0.643735070 0.628200370
0.651162340 0.513781610 0.762821950
0.396300800 0.668577050 0.789766690
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
0.615106910 0.226350980 0.559091620
0.081889910 0.013467600 0.619313400
0.767350840 0.856627160 0.694596340
0.149252550 0.269931780 0.675387670
0.122861150 0.612031750 0.661908280
0.750557980 0.528499200 0.769348320
0.475654860 0.622175480 0.798036690
0.372528640 0.681546810 0.749151270
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
0.30266751 0.08811984 0.60878426
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34413935 0.34625019 0.53623541
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33006632 0.59086399 0.61808302
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34483022 0.83914606 0.53903303
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81422954 0.12136638 0.61670260
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83746550 0.35270302 0.53583707
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81841392 0.65617032 0.65076679
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84052712 0.85548602 0.54456775
0.96492449 0.38660755 0.65087351
0.54333452 0.21466625 0.64915594
0.57062853 0.51111709 0.69861918
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30081126 0.18643733 0.55212094
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35779183 0.43727868 0.59491198
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19738880 0.40692658 0.51349562
0.26646985 0.07059627 0.35616140
0.15163719 0.07034298 0.63757862
0.01314340 0.14503723 0.33599346
0.89683856 0.22983039 0.65835965
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37798797 0.68721525 0.56398634
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37609849 0.94442478 0.59136507
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18588749 0.86395760 0.51959645
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92261563 0.53695185 0.67936979
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78453514 0.20038088 0.55605334
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92223933 0.42777885 0.58579969
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70495933 0.43553479 0.51445189
0.75794043 0.09784713 0.35969743
0.66823187 0.09739231 0.65075757
0.50739641 0.18630241 0.33779117
0.39273045 0.14999233 0.66206591
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83703612 0.71829255 0.58507939
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88659452 0.97791687 0.59360220
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69218796 0.90637215 0.51914876
0.77535614 0.62237223 0.35964708
0.66977955 0.57880593 0.64947415
0.51932174 0.68179284 0.33408653
0.42318564 0.58979964 0.67945278
0.56676583 0.34216516 0.69228565
0.54087829 0.26684297 0.58198032
0.82856677 0.77856249 0.69863370
0.12126230 0.36645168 0.67363413
0.17184471 0.64373507 0.62820037
0.65116234 0.51378161 0.76282195
0.39630080 0.66857705 0.78976669
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
0.61510691 0.22635098 0.55909162
0.08188991 0.01346760 0.61931340
0.76735084 0.85662716 0.69459634
0.14925255 0.26993178 0.67538767
0.12286115 0.61203175 0.66190828
0.75055798 0.52849920 0.76934832
0.47565486 0.62217548 0.79803669
0.37252864 0.68154681 0.74915127
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94928907 0.85866792 14.26240283
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35340395 3.37397265 12.56275159
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.21627184 5.75756780 14.48025121
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36013601 8.17690774 12.62829334
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93411319 1.18263284 14.44791117
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16053182 3.43685109 12.55341941
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97488713 6.39393357 15.24595611
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19036523 8.33612953 12.75795899
9.40253301 3.76722768 15.24845631
5.29442543 2.09177663 15.20821763
5.56038700 4.98048848 16.36702659
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93120118 1.81670500 12.93491270
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48643808 4.26098339 13.93740750
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92341963 3.96522281 12.03001107
2.59656749 0.68791265 8.34403531
1.47760130 0.68544451 14.93698788
0.12807350 1.41328918 7.87154726
8.73908192 2.23954087 15.42383921
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68323574 6.69644530 13.21289150
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66482404 9.20277727 13.85431162
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81134719 8.41867932 12.17293936
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99026194 5.23223065 15.91605804
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64476146 1.95257542 13.02703971
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98659515 4.16841400 13.72392768
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86934930 4.24399036 12.05241425
7.38561409 0.95345375 8.42687629
6.51146518 0.94902183 15.24574011
4.94423299 1.81539030 7.91366344
3.82689118 1.46157326 15.51066828
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15634780 6.99927246 13.70705272
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63926071 9.52913491 13.90672239
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74490098 8.83198027 12.16245102
7.55531834 6.06459417 8.42569670
6.52654626 5.64007020 15.21567255
5.06043722 6.64360761 7.82687232
4.12365630 5.74719643 15.91800230
5.52274761 3.33416681 16.21864668
5.27049114 2.60020329 13.63444870
8.07381975 7.58656204 16.36736676
1.18161866 3.57082243 15.78168483
1.67450984 6.27276052 14.71727724
6.34513421 5.00645242 17.87114854
3.86168181 6.51482872 18.50240129
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
5.99379857 2.20563638 13.09821956
0.79796149 0.13123260 14.50907615
7.47731214 8.34724917 16.27278078
1.45436461 2.63030164 15.82276621
1.19719836 5.96383322 15.50697537
7.31367714 5.14986532 18.02404625
4.63493317 6.06267697 18.69614820
3.63003828 6.64121021 17.55087623
--------------------------------------------------------------------------------------------------------
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 426156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12090. 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 1354
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) : 0.4229402E+04 (-0.2386124E+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 = 45880.85448424
-Hartree energ DENC = -75991.70566987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61520234
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00953260
eigenvalues EBANDS = -1932.43158270
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.40188302 eV
energy without entropy = 4229.39235042 energy(sigma->0) = 4229.39870548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4658155E+04 (-0.4560935E+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 = 45880.85448424
-Hartree energ DENC = -75991.70566987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61520234
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01566666
eigenvalues EBANDS = -6590.59266795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.75306816 eV
energy without entropy = -428.76873483 energy(sigma->0) = -428.75829038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138247E+03 (-0.5115905E+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 = 45880.85448424
-Hartree energ DENC = -75991.70566987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61520234
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06426074
eigenvalues EBANDS = -7104.46592310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.57772924 eV
energy without entropy = -942.64198998 energy(sigma->0) = -942.59914949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231012E+02 (-0.1226317E+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 = 45880.85448424
-Hartree energ DENC = -75991.70566987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61520234
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06263104
eigenvalues EBANDS = -7116.77441133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.88784716 eV
energy without entropy = -954.95047821 energy(sigma->0) = -954.90872418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4056316E+00 (-0.4050768E+00)
number of electron 559.9999599 magnetization
augmentation part 51.9080059 magnetization
Broyden mixing:
rms(total) = 0.81133E+01 rms(broyden)= 0.81077E+01
rms(prec ) = 0.84260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -75991.70566987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.61520234
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.06201388
eigenvalues EBANDS = -7117.17942581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29347880 eV
energy without entropy = -955.35549268 energy(sigma->0) = -955.31415010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1082889E+03 (-0.4718187E+02)
number of electron 559.9999667 magnetization
augmentation part 42.2518379 magnetization
Broyden mixing:
rms(total) = 0.37565E+01 rms(broyden)= 0.37542E+01
rms(prec ) = 0.37894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1322
1.1322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77302.54026422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59023082
PAW double counting = 45821.63823153 -45425.00748623
entropy T*S EENTRO = 0.02861467
eigenvalues EBANDS = -5758.28556558
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00458378 eV
energy without entropy = -847.03319846 energy(sigma->0) = -847.01412201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4814229E+00 (-0.1452123E+01)
number of electron 559.9999671 magnetization
augmentation part 41.5705844 magnetization
Broyden mixing:
rms(total) = 0.14608E+01 rms(broyden)= 0.14606E+01
rms(prec ) = 0.14889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77510.49488439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.65039836
PAW double counting = 65325.24546618 -64928.28090601
entropy T*S EENTRO = 0.01201998
eigenvalues EBANDS = -5561.22691025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52316090 eV
energy without entropy = -846.53518088 energy(sigma->0) = -846.52716756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3357138E+00 (-0.1023302E+00)
number of electron 559.9999669 magnetization
augmentation part 41.7855589 magnetization
Broyden mixing:
rms(total) = 0.59827E+00 rms(broyden)= 0.59825E+00
rms(prec ) = 0.61546E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
1.0856 1.0856 2.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77606.04134012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.58714802
PAW double counting = 75253.22808626 -74856.31166763
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5469.23292470
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18744706 eV
energy without entropy = -846.19904294 energy(sigma->0) = -846.19131235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4186004E-01 (-0.4191422E-01)
number of electron 559.9999670 magnetization
augmentation part 41.7071317 magnetization
Broyden mixing:
rms(total) = 0.87042E-01 rms(broyden)= 0.86998E-01
rms(prec ) = 0.97370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4878
2.5158 1.3697 1.0329 1.0329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77729.21869025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48194781
PAW double counting = 83043.02618977 -82646.68599798
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5351.33228747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.14558702 eV
energy without entropy = -846.15718289 energy(sigma->0) = -846.14945231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.5162377E-02 (-0.6405401E-02)
number of electron 559.9999670 magnetization
augmentation part 41.6683956 magnetization
Broyden mixing:
rms(total) = 0.58683E-01 rms(broyden)= 0.58653E-01
rms(prec ) = 0.66919E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
2.5531 1.6587 1.0189 1.0189 0.7232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77751.30975141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00645638
PAW double counting = 82647.68193792 -82251.30431175
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5329.80833165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15074939 eV
energy without entropy = -846.16234527 energy(sigma->0) = -846.15461469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.3289643E-03 (-0.6964240E-03)
number of electron 559.9999670 magnetization
augmentation part 41.6809142 magnetization
Broyden mixing:
rms(total) = 0.31540E-01 rms(broyden)= 0.31537E-01
rms(prec ) = 0.40482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4709
2.5097 2.2153 1.0229 1.0229 1.0274 1.0274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77763.18553325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13744310
PAW double counting = 82419.01596885 -82022.55359279
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5318.14795745
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15042043 eV
energy without entropy = -846.16201631 energy(sigma->0) = -846.15428572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9253847E-03 (-0.6314222E-03)
number of electron 559.9999670 magnetization
augmentation part 41.6809045 magnetization
Broyden mixing:
rms(total) = 0.11404E-01 rms(broyden)= 0.11393E-01
rms(prec ) = 0.20608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5101
2.9529 2.5175 1.1466 1.1466 0.9002 0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77779.46996834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28073582
PAW double counting = 82116.29490352 -81719.77174026
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5302.06852767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15134581 eV
energy without entropy = -846.16294169 energy(sigma->0) = -846.15521111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.3013306E-02 (-0.3915824E-03)
number of electron 559.9999670 magnetization
augmentation part 41.6851340 magnetization
Broyden mixing:
rms(total) = 0.12711E-01 rms(broyden)= 0.12706E-01
rms(prec ) = 0.16925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
3.0789 2.5455 1.1619 1.1619 1.2208 1.1113 0.8792 0.9422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77792.57580024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36391767
PAW double counting = 82011.36648523 -81614.79688974
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5289.09532316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15435912 eV
energy without entropy = -846.16595500 energy(sigma->0) = -846.15822441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4106069E-02 (-0.2722559E-03)
number of electron 559.9999670 magnetization
augmentation part 41.6843715 magnetization
Broyden mixing:
rms(total) = 0.84890E-02 rms(broyden)= 0.84803E-02
rms(prec ) = 0.11338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5956
3.4212 2.4900 2.0975 1.1602 1.1602 0.8695 1.0762 1.0430 1.0430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77800.54002129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38986924
PAW double counting = 82067.78531575 -81671.21780899
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5281.15907101
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15846519 eV
energy without entropy = -846.17006107 energy(sigma->0) = -846.16233048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4342969E-02 (-0.1159802E-03)
number of electron 559.9999670 magnetization
augmentation part 41.6817553 magnetization
Broyden mixing:
rms(total) = 0.36816E-02 rms(broyden)= 0.36753E-02
rms(prec ) = 0.53502E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
4.7195 2.7623 2.4516 1.0719 1.0719 1.1020 1.1020 0.8908 0.9674 0.9674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77808.77909373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42812338
PAW double counting = 82145.17290406 -81748.61349231
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5272.95450066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16280816 eV
energy without entropy = -846.17440404 energy(sigma->0) = -846.16667345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1941919E-02 (-0.3642684E-04)
number of electron 559.9999670 magnetization
augmentation part 41.6813882 magnetization
Broyden mixing:
rms(total) = 0.33553E-02 rms(broyden)= 0.33541E-02
rms(prec ) = 0.40498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
5.2745 2.7912 2.4550 1.0559 1.0559 1.1765 1.1765 1.0481 1.0481 0.9145
0.8505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77812.58285454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42861814
PAW double counting = 82157.30588193 -81760.74811607
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5269.15153064
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16475007 eV
energy without entropy = -846.17634595 energy(sigma->0) = -846.16861537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9440245E-03 (-0.1999049E-04)
number of electron 559.9999670 magnetization
augmentation part 41.6818125 magnetization
Broyden mixing:
rms(total) = 0.24781E-02 rms(broyden)= 0.24765E-02
rms(prec ) = 0.29571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6951
5.5106 2.7840 2.4226 1.3666 1.2264 1.2264 1.0417 1.0417 0.8976 0.8976
0.9629 0.9629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77813.68665759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42420160
PAW double counting = 82147.21203736 -81750.65443983
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5268.04408675
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16569410 eV
energy without entropy = -846.17728998 energy(sigma->0) = -846.16955939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.7264952E-03 (-0.2759984E-05)
number of electron 559.9999670 magnetization
augmentation part 41.6819103 magnetization
Broyden mixing:
rms(total) = 0.11036E-02 rms(broyden)= 0.11032E-02
rms(prec ) = 0.15149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
6.7694 3.1404 2.5321 2.3082 0.9689 0.9689 1.1718 1.1718 1.0330 1.0330
0.8625 1.0448 0.9703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77814.38923239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42186305
PAW double counting = 82137.38798350 -81740.83071793
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5267.33956793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16642059 eV
energy without entropy = -846.17801648 energy(sigma->0) = -846.17028589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5116032E-03 (-0.3851903E-05)
number of electron 559.9999670 magnetization
augmentation part 41.6821347 magnetization
Broyden mixing:
rms(total) = 0.60663E-03 rms(broyden)= 0.60569E-03
rms(prec ) = 0.78610E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
7.1577 3.3795 2.6049 2.4569 0.9728 0.9728 1.2784 1.2784 1.2252 1.0552
1.0552 0.8825 0.8825 1.0386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77815.10311293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41974625
PAW double counting = 82136.03050485 -81739.47393032
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.62339117
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16693220 eV
energy without entropy = -846.17852808 energy(sigma->0) = -846.17079749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1400004E-03 (-0.2630539E-05)
number of electron 559.9999670 magnetization
augmentation part 41.6818898 magnetization
Broyden mixing:
rms(total) = 0.57330E-03 rms(broyden)= 0.57241E-03
rms(prec ) = 0.64335E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8329
7.3443 3.5250 2.7996 2.4631 1.2441 1.2441 0.9680 0.9680 1.2323 0.9706
0.9706 1.1074 1.0016 0.8272 0.8272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77815.26856490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42200087
PAW double counting = 82134.91541346 -81738.35848523
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.46068751
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16707220 eV
energy without entropy = -846.17866808 energy(sigma->0) = -846.17093749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2706207E-04 (-0.4525988E-06)
number of electron 559.9999670 magnetization
augmentation part 41.6820512 magnetization
Broyden mixing:
rms(total) = 0.58091E-03 rms(broyden)= 0.58087E-03
rms(prec ) = 0.62437E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7850
7.3185 3.5360 2.7989 2.4325 1.4923 1.2565 1.2565 1.0298 1.0298 0.9531
0.9531 0.8507 0.9775 0.9775 0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77815.29905802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42121887
PAW double counting = 82134.10357235 -81737.54577738
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.43030619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16709926 eV
energy without entropy = -846.17869514 energy(sigma->0) = -846.17096455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1306829E-04 (-0.1165494E-06)
number of electron 559.9999670 magnetization
augmentation part 41.6820695 magnetization
Broyden mixing:
rms(total) = 0.36170E-03 rms(broyden)= 0.36166E-03
rms(prec ) = 0.39962E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9083
7.7622 4.4927 2.9103 2.5235 2.2488 1.1102 1.1102 0.9805 0.9805 1.2083
1.2083 1.1272 1.0471 1.0471 0.9393 0.8728 0.8728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77815.31382850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42178770
PAW double counting = 82135.45416879 -81738.89623032
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.41626111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16711233 eV
energy without entropy = -846.17870821 energy(sigma->0) = -846.17097762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1679838E-04 (-0.2487027E-06)
number of electron 559.9999670 magnetization
augmentation part 41.6820292 magnetization
Broyden mixing:
rms(total) = 0.12118E-03 rms(broyden)= 0.12090E-03
rms(prec ) = 0.14137E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8694
7.8958 4.5877 2.8585 2.5017 2.2821 1.0865 1.0865 1.3759 0.9696 0.9696
1.1082 1.1082 1.0927 1.0927 0.9250 0.9250 0.8572 0.9256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77815.39406380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42267486
PAW double counting = 82135.97981740 -81739.42160296
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.33720575
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16712913 eV
energy without entropy = -846.17872501 energy(sigma->0) = -846.17099442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1157736E-05 (-0.7658294E-07)
number of electron 559.9999670 magnetization
augmentation part 41.6820292 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45880.85448424
-Hartree energ DENC = -77815.40722137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42252291
PAW double counting = 82136.15381581 -81739.59558375
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.32391500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16713028 eV
energy without entropy = -846.17872617 energy(sigma->0) = -846.17099558
--------------------------------------------------------------------------------------------------------
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 -90.2940 2 -90.2924 3 -90.2074 4 -89.9546 5 -90.0565
6 -90.2179 7 -90.4075 8 -90.1792 9 -90.2367 10 -90.3402
11 -89.9273 12 -90.4146 13 -90.2055 14 -90.3307 15 -90.4418
16 -90.2725 17 -91.1576 18 -89.9678 19 -90.3799 20 -90.1888
21 -90.4514 22 -90.2311 23 -90.1670 24 -90.6685 25 -89.9471
26 -90.5565 27 -90.1831 28 -91.1713 29 -90.7897 30 -90.5937
31 -90.8790 32 -75.4438 33 -76.2893 34 -76.1464 35 -76.0096
36 -76.4579 37 -76.1126 38 -76.1394 39 -75.8540 40 -76.0594
41 -76.2397 42 -76.0685 43 -75.7386 44 -76.1859 45 -76.3113
46 -76.1855 47 -76.7285 48 -75.4723 49 -75.9735 50 -76.0991
51 -76.1485 52 -76.4265 53 -76.2111 54 -76.1543 55 -76.2118
56 -76.0475 57 -76.3282 58 -76.0484 59 -76.3651 60 -76.1156
61 -76.0685 62 -76.5511 63 -75.4722 64 -76.4887 65 -76.1277
66 -76.9099 67 -76.5084 68 -76.4175 69 -76.1122 70 -76.5894
71 -76.0704 72 -76.3471 73 -76.0542 74 -76.5351 75 -76.2610
76 -76.7626 77 -76.2798 78 -76.3449 79 -75.4975 80 -76.0977
81 -76.0846 82 -76.5130 83 -76.4921 84 -76.2289 85 -76.1541
86 -76.9086 87 -76.0467 88 -76.5054 89 -76.0367 90 -76.4628
91 -76.1706 92 -76.1659 93 -76.1813 94 -76.3060 95 -76.3882
96 -76.4709 97 -76.3218 98 -76.3373 99 -76.1322 100 -76.1360
101 -74.8845 102 -38.9316 103 -40.6684 104 -38.9678 105 -40.6234
106 -38.9443 107 -40.7136 108 -38.9730 109 -40.6948 110 -40.4227
111 -40.3367 112 -40.5805 113 -40.2047 114 -40.1966 115 -40.2789
116 -39.8894 117 -38.8380
E-fermi : -1.4694 XC(G=0): -6.1485 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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264 -2.9850 2.00000
265 -2.9671 2.00000
266 -2.9549 2.00000
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270 -2.7981 2.00000
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276 -2.5631 2.00000
277 -2.5029 2.00000
278 -2.4682 2.00000
279 -2.4267 2.00000
280 -1.6379 2.00033
281 2.4910 -0.00000
282 3.1269 -0.00000
283 3.5006 -0.00000
284 3.7597 -0.00000
285 4.3560 0.00000
286 4.4562 0.00000
287 4.4868 0.00000
288 4.5388 0.00000
289 4.5840 0.00000
290 4.7191 0.00000
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293 5.1640 0.00000
294 5.1976 0.00000
295 5.2378 0.00000
296 5.3003 0.00000
297 5.3587 0.00000
298 5.3814 0.00000
299 5.4237 0.00000
300 5.4643 0.00000
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303 5.7048 0.00000
304 5.7540 0.00000
305 5.8241 0.00000
306 5.8646 0.00000
307 5.9270 0.00000
308 6.0016 0.00000
309 6.0479 0.00000
310 6.1054 0.00000
311 6.1971 0.00000
312 6.2258 0.00000
313 6.2434 0.00000
314 6.2471 0.00000
315 6.3099 0.00000
316 6.3459 0.00000
317 6.3688 0.00000
318 6.3964 0.00000
319 6.4098 0.00000
320 6.4272 0.00000
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323 6.5762 0.00000
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332 6.8422 0.00000
333 6.8693 0.00000
334 6.8839 0.00000
335 6.8968 0.00000
336 6.9358 0.00000
337 6.9584 0.00000
338 6.9952 0.00000
339 7.0467 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8975 2.00000
3 -21.7839 2.00000
4 -21.6844 2.00000
5 -21.6134 2.00000
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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
19.208 26.804 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.804 37.409 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.009 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
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-0.034 0.020 0.046 -0.009 -1.965 -0.018 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 57494.83491 57471.52993-69085.69891 -69.98811 370.06690 -132.14982
Hartree 67444.84407 67172.38621-56801.74848 9.12082 427.58604 -98.81643
E(xc) -2610.43833 -2608.98078 -2610.40212 0.62863 -0.19241 -0.28283
Local ************************117983.79916 66.47676 -821.25647 203.61510
n-local -801.53494 -795.91251 -783.61809 -10.73361 -5.41850 0.84496
augment 335.48179 332.16528 330.04070 0.91612 2.05504 1.53845
Kinetic 10528.02290 10476.08290 10439.26144 12.08595 31.09338 20.05172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4931181 -24.9118598 -44.7691158 8.5065651 3.9339729 -5.1988482
in kB -14.7599969 -17.9425586 -32.2445812 6.1267824 2.8334111 -3.7444269
external PRESSURE = -21.6490456 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
-----------------------------------------------------------------------------------------------
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0.113E+03 -.111E+03 -.728E+03 -.143E+03 0.129E+03 0.758E+03 0.268E+02 -.158E+02 -.293E+02 -.444E-03 0.286E-03 0.728E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.115E-04 -.711E-04 -.291E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.367E-05 -.363E-04 -.705E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 -.416E-05 -.356E-04 -.405E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.107E-04 0.470E-04 -.137E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.132E-04 -.614E-04 -.119E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.456E-05 -.522E-04 -.264E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.342E-04 -.370E-04 0.141E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.904E-06 0.508E-04 -.767E-04
-.325E+02 0.388E+02 -.274E+02 0.382E+02 -.419E+02 0.229E+02 -.567E+01 0.305E+01 0.444E+01 -.297E-04 -.189E-04 0.491E-04
0.458E+02 0.545E+02 -.959E+02 -.517E+02 -.592E+02 0.924E+02 0.582E+01 0.465E+01 0.340E+01 -.315E-04 -.926E-04 0.350E-04
0.478E+02 -.753E+02 -.145E+03 -.529E+02 0.820E+02 0.145E+03 0.502E+01 -.661E+01 0.550E+00 -.916E-04 -.496E-06 0.932E-04
-.251E+02 0.748E+02 -.162E+03 0.276E+02 -.825E+02 0.163E+03 -.244E+01 0.774E+01 -.461E+00 0.285E-04 -.282E-04 0.198E-03
0.304E+02 -.400E+01 -.200E+03 -.347E+02 0.146E+01 0.207E+03 0.424E+01 0.250E+01 -.667E+01 -.428E-07 0.384E-04 0.251E-03
-.877E+02 -.104E+02 -.157E+03 0.942E+02 0.116E+02 0.158E+03 -.752E+01 -.103E+01 -.148E+01 -.247E-04 0.354E-04 0.861E-04
-.586E+02 0.279E+02 -.141E+03 0.699E+02 -.344E+02 0.144E+03 -.849E+01 0.494E+01 -.266E+01 -.784E-04 0.333E-04 0.844E-04
0.390E+02 -.382E+02 -.684E+02 -.403E+02 0.389E+02 0.617E+02 0.221E+01 -.119E+01 0.748E+01 -.462E-04 0.496E-04 0.166E-03
-----------------------------------------------------------------------------------------------
-.130E+03 -.459E+02 0.884E+02 -.249E-12 0.874E-12 -.753E-12 0.130E+03 0.460E+02 -.884E+02 -.791E-03 0.674E-03 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.005172 0.064754 0.072076
3.63426 1.19171 7.19257 -0.078695 -0.054606 -0.070928
2.94929 0.85867 14.26240 -0.034031 -0.072461 -0.086631
0.97123 3.85722 3.50329 -0.012662 -0.028927 -0.019188
0.90298 3.70573 10.83359 -0.163356 0.492254 -0.633887
3.41744 3.59745 5.35298 -0.004301 0.008373 -0.075911
3.35340 3.37397 12.56275 0.069815 0.040854 0.184022
1.24822 6.13428 8.94548 -0.106792 -0.230120 0.224826
3.69168 6.06675 7.18110 -0.032995 0.006169 0.039012
3.21627 5.75757 14.48025 0.347736 -0.143094 0.244984
1.09875 8.71490 3.43082 -0.003615 -0.010793 -0.034036
0.85291 8.51974 10.85694 0.274525 -0.131701 -0.073837
3.49687 8.47842 5.34982 -0.012591 -0.033266 -0.080751
3.36014 8.17691 12.62829 0.073616 -0.101679 0.101356
6.08082 1.67149 9.05690 0.020856 -0.052702 -0.212300
8.46497 0.94761 7.21716 0.075013 -0.025698 -0.104577
7.93411 1.18263 14.44791 -0.010423 -0.034307 -0.010711
5.80672 3.57953 3.47663 0.043501 -0.017040 -0.008471
5.83939 4.12208 10.79654 -0.294648 0.855583 -0.225754
8.24510 3.37049 5.37307 0.016683 0.057250 -0.078725
8.16053 3.43685 12.55342 0.054976 -0.020224 -0.021909
6.15272 6.59847 9.01979 -0.059097 -0.079205 0.117277
8.52731 5.87548 7.14392 0.060315 0.016395 0.024955
7.97489 6.39393 15.24596 -0.281694 -0.071263 -0.105343
5.87792 8.45681 3.45466 0.041721 -0.005925 0.001528
5.74215 8.99612 10.84903 0.341283 -0.637709 0.549183
8.34349 8.26946 5.30158 -0.001160 0.011191 -0.101232
8.19037 8.33613 12.75796 0.032391 0.123211 -0.083376
9.40253 3.76723 15.24846 0.137509 -0.098851 0.020524
5.29443 2.09178 15.20822 -0.121452 0.231003 0.100457
5.56039 4.98049 16.36703 0.905799 -0.397476 -0.204464
0.68906 0.15158 2.41805 -0.010838 -0.016812 0.017895
0.78567 0.28331 10.26951 -0.112452 0.010982 -0.073863
2.92915 2.34931 6.28508 0.005112 0.009624 0.031836
2.93120 1.81671 12.93491 -0.018394 0.024776 -0.058050
1.49618 2.62137 2.51760 0.005167 0.037767 0.008482
1.51343 2.69829 9.71899 -0.019784 -0.156939 -0.069950
4.06631 4.77389 6.27283 0.020509 -0.071533 -0.011114
3.48644 4.26098 13.93741 0.037179 -0.220769 -0.088517
4.52441 3.01355 4.30959 0.033300 -0.021496 0.009712
4.36128 3.65678 11.25752 -0.537619 -0.675474 1.224265
2.16173 4.24702 4.55125 -0.041905 0.021292 0.016313
1.92342 3.96522 12.03001 0.043555 0.004100 0.003087
2.59657 0.68791 8.34404 0.027964 -0.004359 -0.018642
1.47760 0.68544 14.93699 -0.049472 0.013518 0.006801
0.12807 1.41329 7.87155 -0.036572 0.028404 -0.029330
8.73908 2.23954 15.42384 -0.004218 0.049401 0.023212
0.48642 5.07362 2.56712 -0.004837 -0.015429 0.021190
0.68239 5.13945 10.10047 -0.272433 0.169848 -0.471550
2.99592 7.23511 6.28094 -0.015183 0.049566 -0.008817
3.68324 6.69645 13.21289 0.157995 0.138888 0.228867
1.60715 7.43449 2.49554 0.004384 0.001008 0.018839
1.39514 7.58721 9.65202 -0.022444 0.132905 0.052800
4.10124 9.67208 6.28252 0.019765 -0.028182 0.021091
3.66482 9.20278 13.85431 -0.004562 -0.040897 -0.045186
4.63566 7.89038 4.34491 0.014279 0.003175 0.029266
4.27747 8.48321 11.32740 0.139699 -0.003064 -0.095861
2.26703 9.11407 4.49902 -0.018793 0.024717 0.029866
1.81135 8.41868 12.17294 0.071584 -0.052655 0.010873
2.69151 5.62938 8.39388 0.063245 0.022070 -0.069076
0.27148 6.26216 7.65740 -0.010552 0.064997 -0.076880
8.99026 5.23223 15.91606 -0.054287 0.112479 0.055556
5.42859 9.62889 2.44543 0.010514 -0.012407 0.010938
5.59987 0.78541 10.34024 0.069250 -0.046523 0.235589
7.95691 1.90265 6.00586 -0.027964 0.026124 0.036900
7.64476 1.95258 13.02704 0.035123 0.027859 -0.016940
6.33020 2.31104 2.53359 -0.014585 0.024320 0.007182
6.41125 3.16724 9.60722 0.081460 -0.051369 0.195413
8.55761 4.33848 6.64003 -0.012838 -0.088109 -0.034569
8.98660 4.16841 13.72393 0.038523 0.034026 0.013696
9.49345 3.21236 4.35201 0.052077 -0.030885 -0.000839
9.21417 3.18482 11.40914 1.039822 -0.322310 -1.709100
6.97112 3.95283 4.55476 -0.044529 0.014122 0.011733
6.86935 4.24399 12.05241 0.036032 0.001395 -0.013110
7.38561 0.95345 8.42688 -0.090825 0.026359 0.078833
6.51147 0.94902 15.24574 -0.090397 0.022549 -0.012948
4.94423 1.81539 7.91366 0.074989 0.017092 0.085489
3.82689 1.46157 15.51067 0.187561 0.009282 0.006085
5.39188 4.76836 2.47371 -0.008101 -0.002356 -0.010708
5.71996 5.64559 10.25988 -0.191184 0.058619 -0.337462
8.04192 6.78240 5.88734 -0.033655 0.041258 0.002096
8.15635 6.99927 13.70705 0.153772 -0.117370 0.161734
6.37031 7.17392 2.51569 0.011789 0.017912 0.012056
6.31022 8.09821 9.62411 -0.013708 0.119946 -0.052644
8.65981 9.20799 6.59356 0.011034 -0.026236 0.018000
8.63926 9.52913 13.90672 0.033994 0.021554 -0.012415
9.59077 8.13619 4.28109 0.064094 -0.026984 0.016443
9.11864 8.07752 11.38299 -0.760578 0.391867 1.679134
7.07350 8.86620 4.48648 -0.054095 0.039105 -0.003033
6.74490 8.83198 12.16245 0.062576 -0.010522 0.010220
7.55532 6.06459 8.42570 -0.019784 -0.008288 -0.006082
6.52655 5.64007 15.21567 0.184512 0.057751 -0.012562
5.06044 6.64361 7.82687 0.006315 0.020779 -0.047143
4.12366 5.74720 15.91800 0.084022 -0.299679 0.055200
5.52275 3.33417 16.21865 -0.229157 0.199648 -0.274150
5.27049 2.60020 13.63445 0.001133 -0.123077 -0.000100
8.07382 7.58656 16.36737 0.046947 -0.130095 -0.058348
1.18162 3.57082 15.78168 -0.052366 -0.044513 -0.046308
1.67451 6.27276 14.71728 0.579563 -0.011517 0.321831
6.34513 5.00645 17.87115 -0.808196 0.709410 -0.463834
3.86168 6.51483 18.50240 -3.812938 2.298318 -0.194479
0.99677 1.09538 2.51430 0.003072 -0.016160 -0.012848
1.93781 2.90544 1.70088 0.007478 -0.015698 -0.003728
0.92650 5.96792 2.56807 0.009634 0.010020 -0.010480
2.03831 7.68318 1.66149 0.000344 -0.015549 0.005417
5.76374 0.82128 2.53251 0.003408 -0.014956 -0.027627
6.70644 2.57656 1.67841 0.000208 -0.011951 0.002614
5.76637 5.69054 2.53888 0.013649 0.017429 -0.010756
6.75992 7.42664 1.66255 0.004160 -0.019477 0.004949
5.99380 2.20564 13.09822 0.001241 -0.010156 -0.054777
0.79796 0.13123 14.50908 -0.075042 -0.038825 -0.023199
7.47731 8.34725 16.27278 -0.006548 0.032526 0.000370
1.45436 2.63030 15.82277 0.006798 0.029195 0.000734
1.19720 5.96383 15.50698 -0.009509 -0.038527 0.155205
7.31368 5.14987 18.02405 -1.029713 0.140236 -0.591859
4.63493 6.06268 18.69615 2.890438 -1.581717 0.002337
3.63004 6.64121 17.55088 0.887391 -0.565346 0.770567
-----------------------------------------------------------------------------------
total drift: 0.068883 0.071352 0.023104
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1671302846 eV
energy without entropy= -846.1787261656 energy(sigma->0) = -846.17099558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.944 0.470 2.031
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.938 0.462 2.019
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.623 0.957 0.475 2.055
30 0.627 0.973 0.490 2.091
31 0.606 0.902 0.435 1.944
32 1.239 2.973 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 4.234
39 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
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 1.236 2.984 0.006 4.225
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.951 0.006 4.197
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
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 1.229 2.973 0.005 4.207
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 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.980 0.006 4.227
93 1.231 3.007 0.005 4.242
94 1.234 2.942 0.005 4.181
95 1.234 2.985 0.005 4.223
96 1.245 2.982 0.010 4.238
97 1.244 2.954 0.011 4.208
98 1.246 2.956 0.011 4.212
99 1.246 2.953 0.011 4.209
100 1.232 2.941 0.008 4.182
101 1.237 2.987 0.015 4.239
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 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.143 0.005 0.000 0.149
116 0.172 0.008 0.001 0.180
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.10 239.21 16.04 363.35
total amount of memory used by VASP MPI-rank0 426156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12090. 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): 1069.450
User time (sec): 882.723
System time (sec): 186.728
Elapsed time (sec): 1070.541
Maximum memory used (kb): 941492.
Average memory used (kb): N/A
Minor page faults: 313114
Major page faults: 0
Voluntary context switches: 23805