iterations/neb0_image03_iter35_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 07:14:07
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 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.539- 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 0.577 0.507 0.697- 92 1.62 95 1.62 100 1.64 94 1.68
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 0.359 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 0.383 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 0.862 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 0.674 0.578 0.649- 31 1.62 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.428 0.585 0.680- 10 1.67 31 1.68
95 0.563 0.341 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 0.182 0.645 0.632- 114 0.97 10 1.63
100 0.644 0.521 0.761- 115 0.98 31 1.64
101 0.399 0.666 0.790- 117 0.99 116 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 0.227 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 0.743 0.531 0.764- 100 0.98
116 0.487 0.618 0.797- 101 0.99
117 0.391 0.668 0.748- 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
0.302216330 0.087590950 0.608578940
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344537070 0.346230380 0.536419150
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336845710 0.588929580 0.620058310
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345814190 0.837282290 0.539472170
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813403700 0.121805370 0.616793130
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837865520 0.352962220 0.535901350
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820280540 0.657021010 0.650271700
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841125810 0.856129510 0.544530330
0.965620240 0.387025840 0.650847470
0.542089820 0.214138470 0.648809880
0.576582910 0.507053060 0.696554390
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301260730 0.186305110 0.551991600
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359185490 0.435526710 0.595419750
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197697090 0.406826600 0.513556970
0.266469850 0.070596270 0.356161400
0.150635940 0.071115910 0.637088970
0.013143400 0.145037230 0.335993460
0.895758110 0.230886680 0.658447160
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.383096560 0.688009480 0.566339190
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375641900 0.944214160 0.591285700
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186770930 0.862483540 0.519504740
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923287100 0.537759120 0.679318700
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784993760 0.200625680 0.556035920
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922106610 0.428711760 0.585891070
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705372080 0.435713900 0.514411080
0.757940430 0.097847130 0.359697430
0.667371740 0.098430330 0.650775790
0.507396410 0.186302410 0.337791170
0.393059910 0.148114830 0.661893530
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.839392550 0.718996220 0.585085570
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886927550 0.978751730 0.593569260
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692702910 0.906530860 0.519191540
0.775356140 0.622372230 0.359647080
0.673681020 0.577843440 0.648624860
0.519321740 0.681792840 0.334086530
0.428196960 0.584974780 0.680475840
0.562650480 0.341484290 0.691221690
0.541200760 0.266381600 0.581964800
0.828373680 0.777765370 0.698457200
0.121849390 0.365818350 0.673159350
0.181701130 0.644750720 0.631518130
0.643548350 0.521006110 0.760739330
0.399229530 0.665983220 0.790381530
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
0.615433940 0.226508730 0.559049300
0.080673010 0.013754690 0.619149180
0.768498110 0.856880990 0.694862310
0.149359950 0.269097750 0.675036000
0.123107890 0.612163340 0.662177880
0.742870660 0.531198040 0.764001540
0.486704690 0.617565000 0.797143670
0.390939980 0.667693090 0.748425350
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
0.30221633 0.08759095 0.60857894
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34453707 0.34623038 0.53641915
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33684571 0.58892958 0.62005831
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34581419 0.83728229 0.53947217
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81340370 0.12180537 0.61679313
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83786552 0.35296222 0.53590135
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82028054 0.65702101 0.65027170
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84112581 0.85612951 0.54453033
0.96562024 0.38702584 0.65084747
0.54208982 0.21413847 0.64880988
0.57658291 0.50705306 0.69655439
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30126073 0.18630511 0.55199160
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35918549 0.43552671 0.59541975
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19769709 0.40682660 0.51355697
0.26646985 0.07059627 0.35616140
0.15063594 0.07111591 0.63708897
0.01314340 0.14503723 0.33599346
0.89575811 0.23088668 0.65844716
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38309656 0.68800948 0.56633919
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37564190 0.94421416 0.59128570
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18677093 0.86248354 0.51950474
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92328710 0.53775912 0.67931870
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78499376 0.20062568 0.55603592
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92210661 0.42871176 0.58589107
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70537208 0.43571390 0.51441108
0.75794043 0.09784713 0.35969743
0.66737174 0.09843033 0.65077579
0.50739641 0.18630241 0.33779117
0.39305991 0.14811483 0.66189353
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83939255 0.71899622 0.58508557
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88692755 0.97875173 0.59356926
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69270291 0.90653086 0.51919154
0.77535614 0.62237223 0.35964708
0.67368102 0.57784344 0.64862486
0.51932174 0.68179284 0.33408653
0.42819696 0.58497478 0.68047584
0.56265048 0.34148429 0.69122169
0.54120076 0.26638160 0.58196480
0.82837368 0.77776537 0.69845720
0.12184939 0.36581835 0.67315935
0.18170113 0.64475072 0.63151813
0.64354835 0.52100611 0.76073933
0.39922953 0.66598322 0.79038153
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
0.61543394 0.22650873 0.55904930
0.08067301 0.01375469 0.61914918
0.76849811 0.85688099 0.69486231
0.14935995 0.26909775 0.67503600
0.12310789 0.61216334 0.66217788
0.74287066 0.53119804 0.76400154
0.48670469 0.61756500 0.79714367
0.39093998 0.66769309 0.74842535
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94489263 0.85351425 14.25759266
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35727946 3.37377962 12.56705619
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28233239 5.73871828 14.52652767
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36972413 8.15874656 12.63858137
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92606594 1.18691050 14.45003208
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16442974 3.43937682 12.55492534
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99307607 6.40222297 15.23435730
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19619905 8.34239991 12.75708232
9.40931262 3.77130363 15.24784626
5.28229667 2.08663378 15.20011025
5.61840838 4.94088727 16.31865335
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93558096 1.81541661 12.93188257
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50001835 4.24391163 13.94930337
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92642371 3.96424857 12.03144835
2.59656749 0.68791265 8.34403531
1.46784480 0.69297618 14.92551652
0.12807350 1.41328918 7.87154726
8.72855367 2.24983369 15.42588936
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.73301547 6.70418454 13.26801331
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66037488 9.20072492 13.85245217
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81995571 8.40431561 12.17079081
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99680495 5.24009695 15.91486112
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64923040 1.95496083 13.02663160
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98530188 4.17750458 13.72606850
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87337127 4.24573567 12.05145817
7.38561409 0.95345375 8.42687629
6.50308379 0.95913663 15.24616696
4.94423299 1.81539030 7.91366344
3.83010154 1.44327830 15.50662981
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.17930961 7.00612925 13.70719751
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64250586 9.53727006 13.90595068
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74991882 8.83352679 12.16345326
7.55531834 6.06459417 8.42569670
6.56456344 5.63069139 15.19577566
5.06043722 6.64360761 7.82687232
4.17248820 5.70018145 15.94197023
5.48264633 3.32753220 16.19372056
5.27363339 2.59570755 13.63408511
8.07193822 7.57879465 16.36323178
1.18733945 3.56465106 15.77056184
1.77055396 6.28265734 14.79500466
6.27094106 5.07685026 17.82235759
3.89022029 6.48955361 18.51680556
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
5.99698525 2.20717355 13.09722810
0.78610362 0.13403010 14.50522886
7.48849150 8.34972257 16.27901184
1.45541115 2.62217459 15.81452740
1.19960267 5.96511548 15.51329148
7.23876943 5.17616369 17.89878360
4.74260624 6.01775098 18.67522681
3.80944427 6.50621513 17.53386960
--------------------------------------------------------------------------------------------------------
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 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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 1356
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) : 0.4235175E+04 (-0.2386638E+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 = 45956.43838526
-Hartree energ DENC = -76060.43418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07744047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02051875
eigenvalues EBANDS = -1933.98703379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.17503837 eV
energy without entropy = 4235.15451961 energy(sigma->0) = 4235.16819878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4665119E+04 (-0.4566329E+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 = 45956.43838526
-Hartree energ DENC = -76060.43418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07744047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02005025
eigenvalues EBANDS = -6599.10580038
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.94419672 eV
energy without entropy = -429.96424698 energy(sigma->0) = -429.95088014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5130723E+03 (-0.5108465E+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 = 45956.43838526
-Hartree energ DENC = -76060.43418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07744047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01167453
eigenvalues EBANDS = -7112.16972824
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.01650031 eV
energy without entropy = -943.02817484 energy(sigma->0) = -943.02039182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1225553E+02 (-0.1220930E+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 = 45956.43838526
-Hartree energ DENC = -76060.43418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07744047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165602
eigenvalues EBANDS = -7124.42524212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.27203269 eV
energy without entropy = -955.28368871 energy(sigma->0) = -955.27591803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4032744E+00 (-0.4027410E+00)
number of electron 559.9999785 magnetization
augmentation part 51.8982048 magnetization
Broyden mixing:
rms(total) = 0.81288E+01 rms(broyden)= 0.81231E+01
rms(prec ) = 0.84404E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -76060.43418874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.07744047
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01165323
eigenvalues EBANDS = -7124.82851370
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.67530706 eV
energy without entropy = -955.68696030 energy(sigma->0) = -955.67919148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081659E+03 (-0.4708915E+02)
number of electron 559.9999824 magnetization
augmentation part 42.2572043 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77364.07670139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.03702378
PAW double counting = 45928.21633908 -45531.60253547
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5773.25065035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.50937227 eV
energy without entropy = -847.52096810 energy(sigma->0) = -847.51323755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4706238E+00 (-0.1443170E+01)
number of electron 559.9999825 magnetization
augmentation part 41.5751178 magnetization
Broyden mixing:
rms(total) = 0.14615E+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= 1.2787
1.2787 1.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77571.29633616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.19648099
PAW double counting = 65619.32565321 -65222.39751979
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5577.03417887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03874851 eV
energy without entropy = -847.05034437 energy(sigma->0) = -847.04261379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3346542E+00 (-0.9654607E-01)
number of electron 559.9999825 magnetization
augmentation part 41.7887319 magnetization
Broyden mixing:
rms(total) = 0.59355E+00 rms(broyden)= 0.59353E+00
rms(prec ) = 0.61079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0864 1.0864 2.4992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77666.94528930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14893102
PAW double counting = 75660.92990525 -75264.06091048
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5484.94388294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70409433 eV
energy without entropy = -846.71569019 energy(sigma->0) = -846.70795961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4509691E-01 (-0.4115441E-01)
number of electron 559.9999825 magnetization
augmentation part 41.7138026 magnetization
Broyden mixing:
rms(total) = 0.85872E-01 rms(broyden)= 0.85826E-01
rms(prec ) = 0.96345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4985
2.5209 1.0368 1.0368 1.3995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77789.73937800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.04486913
PAW double counting = 83504.97080028 -83108.68382520
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5367.41861572
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65899742 eV
energy without entropy = -846.67059328 energy(sigma->0) = -846.66286270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6932492E-02 (-0.7493086E-02)
number of electron 559.9999825 magnetization
augmentation part 41.6706960 magnetization
Broyden mixing:
rms(total) = 0.60331E-01 rms(broyden)= 0.60301E-01
rms(prec ) = 0.68380E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5519 1.6421 1.0255 1.0255 0.6403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77812.45960164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59885025
PAW double counting = 83078.86389054 -82682.54136600
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5345.29485516
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66592991 eV
energy without entropy = -846.67752577 energy(sigma->0) = -846.66979519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1248317E-03 (-0.6758551E-03)
number of electron 559.9999825 magnetization
augmentation part 41.6839742 magnetization
Broyden mixing:
rms(total) = 0.34755E-01 rms(broyden)= 0.34752E-01
rms(prec ) = 0.43408E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
2.5103 2.2088 1.0328 1.0328 1.0079 1.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77822.56252400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69801316
PAW double counting = 82872.51533433 -82476.11387351
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5335.36990717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66580508 eV
energy without entropy = -846.67740094 energy(sigma->0) = -846.66967036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1182953E-02 (-0.6916659E-03)
number of electron 559.9999825 magnetization
augmentation part 41.6843512 magnetization
Broyden mixing:
rms(total) = 0.11951E-01 rms(broyden)= 0.11939E-01
rms(prec ) = 0.21076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4979
2.9363 2.5216 1.1435 1.1435 0.9034 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77839.05056074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84018462
PAW double counting = 82551.10457886 -82154.63759518
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5319.09074770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66698803 eV
energy without entropy = -846.67858389 energy(sigma->0) = -846.67085332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3441282E-02 (-0.4559201E-03)
number of electron 559.9999825 magnetization
augmentation part 41.6893756 magnetization
Broyden mixing:
rms(total) = 0.13551E-01 rms(broyden)= 0.13545E-01
rms(prec ) = 0.17673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5037
3.1277 2.5443 1.1332 1.1332 1.1487 1.1487 0.8968 0.8968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77851.65149131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91136936
PAW double counting = 82441.34196229 -82044.82420397
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5306.61521780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67042931 eV
energy without entropy = -846.68202517 energy(sigma->0) = -846.67429460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4237855E-02 (-0.3106862E-03)
number of electron 559.9999825 magnetization
augmentation part 41.6895740 magnetization
Broyden mixing:
rms(total) = 0.95875E-02 rms(broyden)= 0.95789E-02
rms(prec ) = 0.12375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5740
3.4008 2.4801 2.0193 1.1478 1.1478 0.9027 1.0383 1.0149 1.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77858.93973775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93510695
PAW double counting = 82488.06296487 -82091.54240414
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5299.35774920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67466717 eV
energy without entropy = -846.68626303 energy(sigma->0) = -846.67853245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4545712E-02 (-0.1133937E-03)
number of electron 559.9999825 magnetization
augmentation part 41.6866857 magnetization
Broyden mixing:
rms(total) = 0.35249E-02 rms(broyden)= 0.35187E-02
rms(prec ) = 0.55467E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6976
4.7061 2.7426 2.4956 1.0962 1.0962 1.0686 1.0686 0.9084 0.9084 0.8849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77866.66455879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97184990
PAW double counting = 82580.30424879 -82183.79381541
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.66408948
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67921288 eV
energy without entropy = -846.69080874 energy(sigma->0) = -846.68307817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2494636E-02 (-0.4253743E-04)
number of electron 559.9999825 magnetization
augmentation part 41.6858397 magnetization
Broyden mixing:
rms(total) = 0.38187E-02 rms(broyden)= 0.38174E-02
rms(prec ) = 0.45049E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7194
5.3009 2.8437 2.4719 1.0536 1.0536 1.2229 1.0234 1.0234 1.1362 0.8922
0.8922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77871.22190810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97608794
PAW double counting = 82605.00596533 -82208.49870340
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.11030140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68170751 eV
energy without entropy = -846.69330338 energy(sigma->0) = -846.68557280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1068684E-02 (-0.2569279E-04)
number of electron 559.9999825 magnetization
augmentation part 41.6859654 magnetization
Broyden mixing:
rms(total) = 0.27047E-02 rms(broyden)= 0.27026E-02
rms(prec ) = 0.31671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6962
5.5931 2.8324 2.4606 1.3476 1.0221 1.0221 1.1618 1.1618 1.0485 1.0485
0.8282 0.8282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77872.43201909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97033025
PAW double counting = 82590.24297188 -82193.73649761
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.89471375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68277620 eV
energy without entropy = -846.69437206 energy(sigma->0) = -846.68664149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.6585102E-03 (-0.3433101E-05)
number of electron 559.9999825 magnetization
augmentation part 41.6862475 magnetization
Broyden mixing:
rms(total) = 0.14293E-02 rms(broyden)= 0.14290E-02
rms(prec ) = 0.18190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8409
6.6678 3.1308 2.4886 2.4886 0.9671 0.9671 1.1818 1.1818 0.8791 1.0222
1.0222 0.9675 0.9675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77873.09513288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96783047
PAW double counting = 82579.35998671 -82182.85390868
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5285.22936244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68343471 eV
energy without entropy = -846.69503057 energy(sigma->0) = -846.68730000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.6011154E-03 (-0.4149995E-05)
number of electron 559.9999825 magnetization
augmentation part 41.6865279 magnetization
Broyden mixing:
rms(total) = 0.70688E-03 rms(broyden)= 0.70608E-03
rms(prec ) = 0.87218E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8471
7.0839 3.3822 2.5885 2.4914 0.9850 0.9850 1.1913 1.1913 1.0227 1.0227
1.0959 1.0959 0.8617 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77873.86129488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96533922
PAW double counting = 82571.82709258 -82175.32182042
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.46050443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68403582 eV
energy without entropy = -846.69563169 energy(sigma->0) = -846.68790111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1112883E-03 (-0.3236578E-05)
number of electron 559.9999825 magnetization
augmentation part 41.6863426 magnetization
Broyden mixing:
rms(total) = 0.68334E-03 rms(broyden)= 0.68221E-03
rms(prec ) = 0.76561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8077
7.3218 3.5319 2.8010 2.4805 1.2273 1.2273 0.9809 0.9809 1.1989 1.0644
0.9311 0.9311 0.9303 0.8644 0.6440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77874.03821808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96742733
PAW double counting = 82573.34854874 -82176.84315063
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.28590659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68414711 eV
energy without entropy = -846.69574298 energy(sigma->0) = -846.68801240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4202854E-04 (-0.3239957E-06)
number of electron 559.9999825 magnetization
augmentation part 41.6864560 magnetization
Broyden mixing:
rms(total) = 0.58084E-03 rms(broyden)= 0.58080E-03
rms(prec ) = 0.63128E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8141
7.3950 3.7316 2.8112 2.4486 1.6582 0.9695 0.9695 1.1954 1.1954 0.9809
0.9809 1.0501 1.0501 0.8610 0.8642 0.8642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77874.09522650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96755092
PAW double counting = 82572.60712779 -82176.10068865
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.23010481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68418914 eV
energy without entropy = -846.69578500 energy(sigma->0) = -846.68805443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2305127E-04 (-0.2240220E-06)
number of electron 559.9999825 magnetization
augmentation part 41.6864911 magnetization
Broyden mixing:
rms(total) = 0.26364E-03 rms(broyden)= 0.26351E-03
rms(prec ) = 0.30059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
7.7347 4.5944 2.9256 2.4964 2.2133 0.9825 0.9825 1.1716 1.1716 0.9718
0.9718 1.0936 1.0335 1.0335 1.0023 0.8453 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77874.14157557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96803020
PAW double counting = 82574.93662672 -82178.42959220
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.18485345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68421219 eV
energy without entropy = -846.69580806 energy(sigma->0) = -846.68807748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1065301E-04 (-0.1593740E-06)
number of electron 559.9999825 magnetization
augmentation part 41.6864434 magnetization
Broyden mixing:
rms(total) = 0.11871E-03 rms(broyden)= 0.11854E-03
rms(prec ) = 0.14007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
7.7672 4.8039 2.8478 2.4727 2.4727 1.4816 0.9870 0.9870 1.1164 1.1164
1.1982 1.1982 0.9713 0.9713 0.9737 0.8726 0.8590 0.8590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77874.20600795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96894039
PAW double counting = 82575.66829168 -82179.16096770
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.12163138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68422284 eV
energy without entropy = -846.69581871 energy(sigma->0) = -846.68808813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2600100E-05 (-0.6648263E-07)
number of electron 559.9999825 magnetization
augmentation part 41.6864434 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45956.43838526
-Hartree energ DENC = -77874.23672264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96926480
PAW double counting = 82575.97347259 -82179.46634983
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5284.09104248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68422544 eV
energy without entropy = -846.69582131 energy(sigma->0) = -846.68809073
--------------------------------------------------------------------------------------------------------
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 -90.3236 2 -90.3094 3 -90.2156 4 -89.9541 5 -90.0994
6 -90.2262 7 -90.4333 8 -90.2030 9 -90.2536 10 -90.2661
11 -89.9262 12 -90.4586 13 -90.2135 14 -90.3719 15 -90.4684
16 -90.2912 17 -91.2347 18 -89.9675 19 -90.4180 20 -90.1978
21 -90.5031 22 -90.2586 23 -90.1844 24 -90.7425 25 -89.9463
26 -90.5943 27 -90.1916 28 -91.2375 29 -90.8640 30 -90.6048
31 -90.6843 32 -75.4391 33 -76.3320 34 -76.1591 35 -76.0172
36 -76.4525 37 -76.1425 38 -76.1521 39 -75.8979 40 -76.0633
41 -76.2727 42 -76.0727 43 -75.7594 44 -76.2073 45 -76.3275
46 -76.2093 47 -76.7847 48 -75.4677 49 -76.0086 50 -76.1115
51 -76.1313 52 -76.4198 53 -76.2294 54 -76.1668 55 -76.1869
56 -76.0510 57 -76.3371 58 -76.0522 59 -76.3668 60 -76.1371
61 -76.0883 62 -76.6512 63 -75.4678 64 -76.5203 65 -76.1409
66 -76.9649 67 -76.5042 68 -76.4479 69 -76.1264 70 -76.6614
71 -76.0745 72 -76.4004 73 -76.0589 74 -76.5742 75 -76.2850
76 -76.8345 77 -76.3009 78 -76.3774 79 -75.4927 80 -76.1316
81 -76.0969 82 -76.6372 83 -76.4862 84 -76.2597 85 -76.1685
86 -76.9764 87 -76.0501 88 -76.5699 89 -76.0409 90 -76.5124
91 -76.1944 92 -76.3876 93 -76.2025 94 -76.3370 95 -76.6111
96 -76.5327 97 -76.4234 98 -76.3851 99 -76.0201 100 -76.4693
101 -74.5244 102 -38.9266 103 -40.6605 104 -38.9623 105 -40.6136
106 -38.9398 107 -40.7074 108 -38.9676 109 -40.6864 110 -40.5096
111 -40.3463 112 -40.6847 113 -40.2384 114 -40.1469 115 -40.6805
116 -38.4710 117 -38.4405
E-fermi : -1.0962 XC(G=0): -6.1423 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -21.8831 2.00000
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264 -3.0121 2.00000
265 -2.9873 2.00000
266 -2.9734 2.00000
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269 -2.8620 2.00000
270 -2.8494 2.00000
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275 -2.6465 2.00000
276 -2.5607 2.00000
277 -2.5038 2.00000
278 -2.4854 2.00000
279 -2.4260 2.00000
280 -1.2647 2.00011
281 2.4928 -0.00000
282 3.1302 -0.00000
283 3.6087 -0.00000
284 3.9590 -0.00000
285 4.3132 0.00000
286 4.4686 0.00000
287 4.5012 0.00000
288 4.5353 0.00000
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290 4.8144 0.00000
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292 5.0200 0.00000
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295 5.2293 0.00000
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297 5.3171 0.00000
298 5.3823 0.00000
299 5.4402 0.00000
300 5.4959 0.00000
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304 5.7282 0.00000
305 5.8483 0.00000
306 5.8784 0.00000
307 5.9253 0.00000
308 6.0116 0.00000
309 6.0689 0.00000
310 6.0931 0.00000
311 6.1963 0.00000
312 6.2133 0.00000
313 6.2282 0.00000
314 6.2374 0.00000
315 6.3199 0.00000
316 6.3416 0.00000
317 6.3609 0.00000
318 6.4163 0.00000
319 6.4300 0.00000
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332 6.8254 0.00000
333 6.8677 0.00000
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335 6.9048 0.00000
336 6.9229 0.00000
337 6.9554 0.00000
338 7.0110 0.00000
339 7.0353 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9747 2.00000
3 -21.8224 2.00000
4 -21.7915 2.00000
5 -21.7145 2.00000
6 -21.6233 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
19.212 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
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.909 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.908 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.909
total augmentation occupancy for first ion, spin component: 1
13.356 -7.077 0.200 0.016 0.076 -0.082 -0.008 -0.033
-7.077 3.881 -0.118 -0.011 -0.042 0.047 0.005 0.019
0.200 -0.118 5.979 0.059 -0.119 -1.968 -0.015 0.046
0.016 -0.011 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.022 5.976 0.046 -0.009 -1.965
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-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 57536.53041 57498.76796-69079.04853 -63.96730 417.76836 -164.94853
Hartree 67475.72446 67185.70856-56787.11951 3.89124 457.98810 -106.67466
E(xc) -2611.04406 -2609.64206 -2611.14791 0.62226 -0.11712 -0.47896
Local ************************117961.18608 69.71039 -895.51790 236.85050
n-local -800.82391 -794.62103 -781.27993 -10.38799 -5.30054 1.31355
augment 335.38069 332.10573 329.90866 0.65329 1.81981 2.01342
Kinetic 10530.32285 10478.87313 10443.00614 8.46361 27.77931 28.38484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2604933 -22.7555406 -40.8978033 8.9855008 4.4200306 -3.5398473
in kB -13.1519676 -16.3894878 -29.4563008 6.4717318 3.1834901 -2.5495454
external PRESSURE = -19.6659187 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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0.948E+02 -.154E+03 -.721E+03 -.103E+03 0.179E+03 0.697E+03 0.861E+01 -.242E+02 0.246E+02 0.814E-05 0.239E-03 0.899E-03
-.465E+02 0.241E+01 -.931E+03 0.224E+02 -.600E+01 0.958E+03 0.237E+02 0.404E+01 -.272E+02 -.148E-03 0.169E-03 0.791E-03
0.121E+03 -.115E+03 -.739E+03 -.151E+03 0.133E+03 0.770E+03 0.296E+02 -.172E+02 -.309E+02 -.549E-03 0.349E-03 0.838E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.316E-05 -.213E-04 -.292E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.802E-05 -.189E-04 -.973E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.170E-04 0.106E-04 -.150E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.677E-05 0.334E-04 -.127E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.786E-06 -.269E-04 -.150E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.148E-04 -.282E-04 -.641E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.167E-04 -.603E-05 0.337E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.430E-05 0.441E-04 -.902E-04
-.331E+02 0.387E+02 -.266E+02 0.389E+02 -.418E+02 0.220E+02 -.573E+01 0.303E+01 0.450E+01 0.180E-04 -.326E-04 0.204E-04
0.454E+02 0.549E+02 -.964E+02 -.512E+02 -.596E+02 0.930E+02 0.581E+01 0.467E+01 0.332E+01 0.211E-04 -.301E-04 0.820E-04
0.465E+02 -.767E+02 -.146E+03 -.514E+02 0.834E+02 0.146E+03 0.493E+01 -.672E+01 0.458E+00 -.201E-04 -.616E-04 0.111E-03
-.243E+02 0.748E+02 -.163E+03 0.267E+02 -.825E+02 0.163E+03 -.240E+01 0.773E+01 -.483E+00 0.217E-04 0.229E-04 0.180E-03
0.379E+02 -.327E+01 -.194E+03 -.428E+02 0.595E+00 0.200E+03 0.506E+01 0.257E+01 -.612E+01 -.915E-06 0.378E-04 0.194E-03
-.914E+02 -.741E+01 -.156E+03 0.993E+02 0.838E+01 0.157E+03 -.810E+01 -.813E+00 -.921E+00 0.206E-04 0.468E-04 0.982E-04
-.512E+02 0.209E+02 -.139E+03 0.575E+02 -.243E+02 0.141E+03 -.676E+01 0.372E+01 -.154E+01 -.104E-03 0.509E-04 0.103E-03
0.288E+02 -.317E+02 -.701E+02 -.298E+02 0.319E+02 0.628E+02 0.900E+00 -.255E+00 0.781E+01 -.598E-04 0.585E-04 0.199E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.360E+02 0.991E+02 0.220E-12 0.785E-12 0.682E-12 0.137E+03 0.361E+02 -.991E+02 -.557E-03 0.706E-03 0.200E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.018521 0.071132 0.050376
3.63426 1.19171 7.19257 -0.080136 -0.056320 -0.085822
2.94489 0.85351 14.25759 -0.085739 -0.082990 -0.110692
0.97123 3.85722 3.50329 -0.011849 -0.028176 -0.035772
0.90298 3.70573 10.83359 -0.056631 0.504493 -0.573269
3.41744 3.59745 5.35298 -0.005006 0.008570 -0.091862
3.35728 3.37378 12.56706 0.011075 0.004839 0.102759
1.24822 6.13428 8.94548 -0.101270 -0.213819 0.208285
3.69168 6.06675 7.18110 -0.035585 0.005679 0.023467
3.28233 5.73872 14.52653 -0.052177 -0.016879 -0.072000
1.09875 8.71490 3.43082 -0.002336 -0.012152 -0.050957
0.85291 8.51974 10.85694 0.435834 -0.188342 -0.013258
3.49687 8.47842 5.34982 -0.013183 -0.033460 -0.096682
3.36972 8.15875 12.63858 0.055117 -0.035239 0.060693
6.08082 1.67149 9.05690 0.018491 -0.054826 -0.227778
8.46497 0.94761 7.21716 0.072270 -0.028557 -0.122971
7.92607 1.18691 14.45003 0.108068 0.019699 -0.008604
5.80672 3.57953 3.47663 0.043036 -0.016028 -0.024539
5.83939 4.12208 10.79654 -0.259981 0.854176 -0.213404
8.24510 3.37049 5.37307 0.016698 0.059063 -0.095680
8.16443 3.43938 12.55493 0.010019 0.006207 -0.037932
6.15272 6.59847 9.01979 -0.059818 -0.079133 0.098828
8.52731 5.87548 7.14392 0.060984 0.014451 0.007836
7.99308 6.40222 15.23436 -0.044851 -0.073076 -0.076645
5.87792 8.45681 3.45466 0.041472 -0.007155 -0.014984
5.74215 8.99612 10.84903 0.345940 -0.651720 0.584640
8.34349 8.26946 5.30158 -0.000994 0.012022 -0.118597
8.19620 8.34240 12.75708 0.020213 0.173302 -0.105999
9.40931 3.77130 15.24785 0.090842 -0.143321 -0.013542
5.28230 2.08663 15.20011 -0.107053 -0.152022 -0.135689
5.61841 4.94089 16.31865 -0.554465 0.218638 -0.341415
0.68906 0.15158 2.41805 -0.010888 -0.018327 0.023983
0.78567 0.28331 10.26951 -0.114482 -0.011282 -0.031891
2.92915 2.34931 6.28508 0.005485 0.005564 0.039645
2.93558 1.81542 12.93188 -0.022476 0.010902 -0.033130
1.49618 2.62137 2.51760 0.004421 0.039337 0.014449
1.51343 2.69829 9.71899 -0.027661 -0.153368 -0.062676
4.06631 4.77389 6.27283 0.021326 -0.067844 -0.003158
3.50002 4.24391 13.94930 0.033706 -0.069536 -0.107240
4.52441 3.01355 4.30959 0.029902 -0.022171 0.017671
4.36128 3.65678 11.25752 -0.509504 -0.659550 1.251642
2.16173 4.24702 4.55125 -0.037694 0.020460 0.024678
1.92642 3.96425 12.03145 0.018973 0.015359 -0.003290
2.59657 0.68791 8.34404 0.021122 -0.003953 -0.010386
1.46784 0.69298 14.92552 -0.031279 0.008906 -0.001275
0.12807 1.41329 7.87155 -0.031994 0.027190 -0.017877
8.72855 2.24983 15.42589 -0.009127 0.056426 0.027913
0.48642 5.07362 2.56712 -0.004876 -0.018125 0.027796
0.68239 5.13945 10.10047 -0.274357 0.156866 -0.452101
2.99592 7.23511 6.28094 -0.014490 0.045200 -0.000989
3.73302 6.70418 13.26801 0.171476 0.066886 0.050928
1.60715 7.43449 2.49554 0.003264 0.003303 0.025645
1.39514 7.58721 9.65202 -0.039768 0.126818 0.031519
4.10124 9.67208 6.28252 0.020298 -0.024233 0.028991
3.66037 9.20072 13.85245 0.010227 -0.010225 -0.033246
4.63566 7.89038 4.34491 0.010792 0.002788 0.037510
4.27747 8.48321 11.32740 0.102434 -0.106713 0.045374
2.26703 9.11407 4.49902 -0.014698 0.024322 0.038404
1.81996 8.40432 12.17079 0.073789 -0.139999 0.002625
2.69151 5.62938 8.39388 0.059964 0.020080 -0.061232
0.27148 6.26216 7.65740 -0.009389 0.062255 -0.070559
8.99680 5.24010 15.91486 0.119920 0.004543 0.088391
5.42859 9.62889 2.44543 0.011183 -0.013741 0.017099
5.59987 0.78541 10.34024 0.074049 -0.055039 0.247492
7.95691 1.90265 6.00586 -0.027026 0.021631 0.045628
7.64923 1.95496 13.02663 0.002552 0.032558 -0.006663
6.33020 2.31104 2.53359 -0.014743 0.025636 0.012382
6.41125 3.16724 9.60722 0.081834 -0.047614 0.203720
8.55761 4.33848 6.64003 -0.012466 -0.084953 -0.026402
8.98530 4.17750 13.72607 0.058110 0.011399 -0.015203
9.49345 3.21236 4.35201 0.047603 -0.032528 0.007658
9.21417 3.18482 11.40914 1.083133 -0.318151 -1.707250
6.97112 3.95283 4.55476 -0.040100 0.013130 0.020221
6.87337 4.24574 12.05146 -0.008901 -0.000352 -0.025484
7.38561 0.95345 8.42688 -0.093101 0.026943 0.087160
6.50308 0.95914 15.24617 0.106725 -0.155925 -0.015923
4.94423 1.81539 7.91366 0.080254 0.017642 0.093996
3.83010 1.44328 15.50663 -0.025186 -0.000351 0.031287
5.39188 4.76836 2.47371 -0.007328 -0.005212 -0.004170
5.71996 5.64559 10.25988 -0.193341 0.055987 -0.326926
8.04192 6.78240 5.88734 -0.033223 0.037196 0.010536
8.17931 7.00613 13.70720 0.162459 -0.056766 0.008999
6.37031 7.17392 2.51569 0.011568 0.019974 0.018306
6.31022 8.09821 9.62411 -0.003332 0.124634 -0.042512
8.65981 9.20799 6.59356 0.011632 -0.021897 0.027210
8.64251 9.53727 13.90595 -0.025890 0.018134 0.032569
9.59077 8.13619 4.28109 0.059375 -0.028180 0.025174
9.11864 8.07752 11.38299 -0.702547 0.419828 1.647220
7.07350 8.86620 4.48648 -0.049660 0.038622 0.005533
6.74992 8.83353 12.16345 0.003757 -0.009696 -0.016986
7.55532 6.06459 8.42570 -0.024021 -0.007495 0.003648
6.56456 5.63069 15.19578 0.127627 -0.138166 -0.370714
5.06044 6.64361 7.82687 0.012161 0.021117 -0.037762
4.17249 5.70018 15.94197 0.242053 -0.142759 -0.025830
5.48265 3.32753 16.19372 0.242422 -0.024636 0.010963
5.27363 2.59571 13.63409 -0.034651 -0.050047 -0.170580
8.07194 7.57879 16.36323 0.065881 -0.001264 0.059790
1.18734 3.56465 15.77056 -0.032698 -0.056439 -0.022012
1.77055 6.28266 14.79500 0.067670 0.148712 0.125754
6.27094 5.07685 17.82236 -0.322785 0.443625 0.068474
3.89022 6.48955 18.51681 0.207942 -0.011651 0.110745
0.99677 1.09538 2.51430 0.003300 -0.016094 -0.014418
1.93781 2.90544 1.70088 0.007588 -0.015892 -0.006391
0.92650 5.96792 2.56807 0.010187 0.010637 -0.012565
2.03831 7.68318 1.66149 0.000596 -0.016573 0.002048
5.76374 0.82128 2.53251 0.003298 -0.015270 -0.029061
6.70644 2.57656 1.67841 -0.000003 -0.012193 0.000834
5.76637 5.69054 2.53888 0.013642 0.017807 -0.012727
6.75992 7.42664 1.66255 0.003752 -0.020230 0.002198
5.99699 2.20717 13.09723 0.049977 -0.055383 -0.094464
0.78610 0.13403 14.50523 -0.034374 -0.016114 -0.012718
7.48849 8.34972 16.27901 -0.026384 0.035387 -0.004242
1.45541 2.62217 15.81453 -0.013903 0.047563 -0.005088
1.19960 5.96512 15.51329 0.160388 -0.102805 0.237227
7.23877 5.17616 17.89878 -0.234370 0.148428 -0.059395
4.74261 6.01775 18.67523 -0.448330 0.345958 -0.027190
3.80944 6.50622 17.53387 -0.036277 -0.020064 0.571902
-----------------------------------------------------------------------------------
total drift: 0.061054 0.106554 0.020379
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.6842254449 eV
energy without entropy= -846.6958213084 energy(sigma->0) = -846.68809073
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.989 0.506 2.127
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 0.604 0.924 0.470 1.999
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.956 0.484 2.059
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.114
13 0.619 0.975 0.508 2.102
14 0.620 0.976 0.508 2.104
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.952 0.476 2.048
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 0.902 0.441 1.945
29 0.624 0.957 0.474 2.055
30 0.631 0.991 0.508 2.130
31 0.621 0.961 0.484 2.066
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 4.234
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 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 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 2.951 0.006 4.198
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 2.992 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 3.021 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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.240 2.994 0.006 4.240
93 1.231 3.007 0.005 4.242
94 1.235 2.960 0.005 4.200
95 1.234 3.005 0.005 4.244
96 1.245 2.987 0.011 4.243
97 1.243 2.959 0.011 4.212
98 1.246 2.956 0.011 4.213
99 1.240 2.969 0.010 4.219
100 1.238 2.964 0.010 4.212
101 1.249 2.930 0.015 4.193
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 0.147 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.149 0.006 0.000 0.155
116 0.152 0.006 0.000 0.158
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.11 239.35 16.13 363.59
total amount of memory used by VASP MPI-rank0 426160. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12094. 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): 1088.186
User time (sec): 903.080
System time (sec): 185.106
Elapsed time (sec): 1089.336
Maximum memory used (kb): 941416.
Average memory used (kb): N/A
Minor page faults: 289099
Major page faults: 0
Voluntary context switches: 24869