iterations/neb0_image03_iter67_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 20:56:56
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 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 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 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 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 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 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.508 0.693- 92 1.63 95 1.63 100 1.64 94 1.65
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 0.299 0.185 0.551- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 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 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
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 0.388 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.857 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.538 0.680- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 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 0.924 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 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.845 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.677 0.571 0.645- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.586 0.679- 31 1.65 10 1.66
95 0.568 0.341 0.690- 30 1.61 31 1.63
96 0.539 0.262 0.580- 110 0.98 30 1.65
97 0.828 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.672- 113 0.98 29 1.62
99 0.184 0.649 0.634- 114 0.97 10 1.63
100 0.635 0.538 0.757- 115 0.97 31 1.64
101 0.401 0.657 0.794- 116 0.97 117 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 0.616 0.225 0.558- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.133 0.610 0.666- 99 0.97
115 0.734 0.540 0.761- 100 0.97
116 0.494 0.624 0.800- 101 0.97
117 0.396 0.658 0.752- 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
0.300191730 0.087076440 0.607963800
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344127140 0.344981010 0.536106090
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336450020 0.589827290 0.619049670
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346654380 0.836652160 0.539403120
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813980500 0.122938690 0.617023200
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838396410 0.354249860 0.536002410
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821637210 0.655122910 0.649419150
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841986210 0.857250040 0.544540910
0.966637370 0.387195900 0.650919550
0.541932570 0.212785840 0.647816090
0.575401320 0.508156980 0.693136920
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.298748750 0.185461780 0.551293510
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358435500 0.435998390 0.594557750
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197932640 0.407125850 0.513307480
0.266469850 0.070596270 0.356161400
0.148559670 0.070794550 0.636343390
0.013143400 0.145037230 0.335993460
0.895079000 0.232219780 0.658926310
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387640100 0.688818350 0.566467680
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374853810 0.944448420 0.590919160
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187302700 0.856759370 0.519198690
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925623290 0.537758930 0.679609960
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785357140 0.202147000 0.556382340
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924472390 0.429050020 0.585766510
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705523930 0.436285940 0.514396790
0.757940430 0.097847130 0.359697430
0.667457600 0.096682670 0.650263940
0.507396410 0.186302410 0.337791170
0.391860150 0.148637500 0.661183210
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.845132770 0.719755660 0.584938110
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886956820 0.979932060 0.593683070
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692977750 0.906611450 0.519262340
0.775356140 0.622372230 0.359647080
0.677339960 0.571288730 0.644718840
0.519321740 0.681792840 0.334086530
0.429137860 0.585554850 0.678722430
0.568397440 0.341128000 0.689835060
0.539156750 0.261668560 0.580302160
0.827622020 0.775363840 0.698121060
0.123209070 0.365193940 0.672487560
0.184403930 0.649264950 0.634302020
0.634905680 0.538209500 0.757359240
0.400994420 0.657017290 0.794186310
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
0.615975870 0.224581470 0.557803910
0.078026070 0.013036550 0.618914910
0.769488690 0.855897570 0.694840830
0.149879900 0.268432260 0.674714780
0.132878970 0.609555720 0.665862580
0.734155020 0.539891330 0.761361030
0.494033670 0.624210350 0.800489690
0.396137900 0.658271750 0.752010610
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
0.30019173 0.08707644 0.60796380
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34412714 0.34498101 0.53610609
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33645002 0.58982729 0.61904967
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34665438 0.83665216 0.53940312
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81398050 0.12293869 0.61702320
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83839641 0.35424986 0.53600241
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82163721 0.65512291 0.64941915
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84198621 0.85725004 0.54454091
0.96663737 0.38719590 0.65091955
0.54193257 0.21278584 0.64781609
0.57540132 0.50815698 0.69313692
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29874875 0.18546178 0.55129351
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35843550 0.43599839 0.59455775
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19793264 0.40712585 0.51330748
0.26646985 0.07059627 0.35616140
0.14855967 0.07079455 0.63634339
0.01314340 0.14503723 0.33599346
0.89507900 0.23221978 0.65892631
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38764010 0.68881835 0.56646768
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37485381 0.94444842 0.59091916
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18730270 0.85675937 0.51919869
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92562329 0.53775893 0.67960996
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78535714 0.20214700 0.55638234
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92447239 0.42905002 0.58576651
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70552393 0.43628594 0.51439679
0.75794043 0.09784713 0.35969743
0.66745760 0.09668267 0.65026394
0.50739641 0.18630241 0.33779117
0.39186015 0.14863750 0.66118321
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84513277 0.71975566 0.58493811
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88695682 0.97993206 0.59368307
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69297775 0.90661145 0.51926234
0.77535614 0.62237223 0.35964708
0.67733996 0.57128873 0.64471884
0.51932174 0.68179284 0.33408653
0.42913786 0.58555485 0.67872243
0.56839744 0.34112800 0.68983506
0.53915675 0.26166856 0.58030216
0.82762202 0.77536384 0.69812106
0.12320907 0.36519394 0.67248756
0.18440393 0.64926495 0.63430202
0.63490568 0.53820950 0.75735924
0.40099442 0.65701729 0.79418631
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
0.61597587 0.22458147 0.55780391
0.07802607 0.01303655 0.61891491
0.76948869 0.85589757 0.69484083
0.14987990 0.26843226 0.67471478
0.13287897 0.60955572 0.66586258
0.73415502 0.53989133 0.76136103
0.49403367 0.62421035 0.80048969
0.39613790 0.65827175 0.75201061
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92516428 0.84850070 14.24318136
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35328497 3.36160536 12.55972192
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27847666 5.74746586 14.50289757
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37791121 8.15260638 12.63696369
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93168647 1.19795394 14.45542208
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16960291 3.45192400 12.55729294
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00629590 6.38372727 15.21438403
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20458307 8.35331871 12.75733019
9.41922386 3.77296075 15.24953492
5.28076438 2.07345332 15.17682806
5.60689459 4.95164422 16.23858996
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.91110342 1.80719893 12.91552794
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49271021 4.24850783 13.92910871
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92871898 3.96716456 12.02560338
2.59656749 0.68791265 8.34403531
1.44761296 0.68984475 14.90804931
0.12807350 1.41328918 7.87154726
8.72193620 2.26282385 15.43711473
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77728918 6.71206642 13.27102354
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65269548 9.20300763 13.84386499
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82513745 8.34853746 12.16362077
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01956954 5.24009510 15.92168467
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65277129 1.96978506 13.03474742
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00835480 4.18080069 13.72315035
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87485094 4.25130981 12.05112339
7.38561409 0.95345375 8.42687629
6.50392044 0.94210687 15.23417550
4.94423299 1.81539030 7.91366344
3.81841070 1.44837136 15.48998867
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.23524415 7.01352947 13.70374286
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64279108 9.54877157 13.90861699
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75259695 8.83431208 12.16511194
7.55531834 6.06459417 8.42569670
6.60021732 5.56682020 15.10426667
5.06043722 6.64360761 7.82687232
4.18165663 5.70583384 15.90089190
5.53864654 3.32406039 16.16123504
5.25371590 2.54978218 13.59513331
8.06461380 7.55539337 16.35535679
1.20058860 3.55856661 15.75482336
1.79689090 6.32664544 14.86022475
6.18672412 5.24448560 17.74316992
3.90741795 6.40218672 18.60594273
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
6.00226599 2.18839371 13.06805151
0.76031099 0.12703231 14.49974046
7.49814403 8.34013981 16.27850862
1.46047771 2.61568984 15.80700196
1.29481520 5.93970599 15.59961545
7.15384144 5.26087388 17.83692258
4.81402217 6.08250540 18.75361630
3.86009446 6.41441058 17.61786393
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1351
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) : 0.4236684E+04 (-0.2386802E+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 = 46205.09467853
-Hartree energ DENC = -76307.70824071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18993940
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01588915
eigenvalues EBANDS = -1933.96844986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.68373292 eV
energy without entropy = 4236.66784376 energy(sigma->0) = 4236.67843653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667999E+04 (-0.4568532E+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 = 46205.09467853
-Hartree energ DENC = -76307.70824071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18993940
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02201150
eigenvalues EBANDS = -6601.97346182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.31515669 eV
energy without entropy = -431.33716819 energy(sigma->0) = -431.32249386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5119189E+03 (-0.5097304E+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 = 46205.09467853
-Hartree energ DENC = -76307.70824071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18993940
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01191662
eigenvalues EBANDS = -7113.88228494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.23407470 eV
energy without entropy = -943.24599132 energy(sigma->0) = -943.23804691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215721E+02 (-0.1211196E+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 = 46205.09467853
-Hartree energ DENC = -76307.70824071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18993940
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186251
eigenvalues EBANDS = -7126.03944379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.39128766 eV
energy without entropy = -955.40315017 energy(sigma->0) = -955.39524183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3988192E+00 (-0.3982879E+00)
number of electron 559.9999818 magnetization
augmentation part 51.8886963 magnetization
Broyden mixing:
rms(total) = 0.81278E+01 rms(broyden)= 0.81222E+01
rms(prec ) = 0.84392E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -76307.70824071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.18993940
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01185201
eigenvalues EBANDS = -7126.43825252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.79010688 eV
energy without entropy = -955.80195890 energy(sigma->0) = -955.79405756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080352E+03 (-0.4703239E+02)
number of electron 559.9999854 magnetization
augmentation part 42.2539315 magnetization
Broyden mixing:
rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
1.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -77610.09807986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11410639
PAW double counting = 45934.48799778 -45537.86220731
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5776.22015609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.75489375 eV
energy without entropy = -847.76648957 energy(sigma->0) = -847.75875902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4650750E+00 (-0.1446815E+01)
number of electron 559.9999856 magnetization
augmentation part 41.5710078 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14610E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -77817.31403077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.30113709
PAW double counting = 65646.21131099 -65249.27228812
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.03939328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.28981871 eV
energy without entropy = -847.30141457 energy(sigma->0) = -847.29368399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3350648E+00 (-0.9643657E-01)
number of electron 559.9999855 magnetization
augmentation part 41.7851703 magnetization
Broyden mixing:
rms(total) = 0.59330E+00 rms(broyden)= 0.59328E+00
rms(prec ) = 0.61054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5571
1.0863 1.0863 2.4987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -77912.54325326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.25225055
PAW double counting = 75691.46206280 -75294.58340625
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.36585314
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95475392 eV
energy without entropy = -846.96634978 energy(sigma->0) = -846.95861921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4693583E-01 (-0.4077856E-01)
number of electron 559.9999855 magnetization
augmentation part 41.7102458 magnetization
Broyden mixing:
rms(total) = 0.85499E-01 rms(broyden)= 0.85452E-01
rms(prec ) = 0.96076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.5216 1.0372 1.0372 1.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78034.95169127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15248985
PAW double counting = 83540.85843898 -83144.55818005
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5371.23232099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.90781809 eV
energy without entropy = -846.91941395 energy(sigma->0) = -846.91168338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6926990E-02 (-0.7457318E-02)
number of electron 559.9999855 magnetization
augmentation part 41.6667018 magnetization
Broyden mixing:
rms(total) = 0.59961E-01 rms(broyden)= 0.59931E-01
rms(prec ) = 0.68090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
2.5537 1.6473 1.0257 1.0257 0.6451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78057.63048292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71074512
PAW double counting = 83119.25402238 -82722.91780470
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5349.15467035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91474508 eV
energy without entropy = -846.92634095 energy(sigma->0) = -846.91861037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2692852E-04 (-0.6771134E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6802953 magnetization
Broyden mixing:
rms(total) = 0.34367E-01 rms(broyden)= 0.34364E-01
rms(prec ) = 0.43099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.5057 2.2336 1.0346 1.0346 1.0065 1.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78067.71984545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80939747
PAW double counting = 82911.24793175 -82514.83155745
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.24414372
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91477201 eV
energy without entropy = -846.92636787 energy(sigma->0) = -846.91863730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1553890E-02 (-0.7001702E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6804633 magnetization
Broyden mixing:
rms(total) = 0.11912E-01 rms(broyden)= 0.11900E-01
rms(prec ) = 0.20980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4993
2.9421 2.5231 1.1440 1.1440 0.9017 0.9201 0.9201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78084.20416755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95176628
PAW double counting = 82585.60313482 -82189.12060626
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5322.96989857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91632590 eV
energy without entropy = -846.92792177 energy(sigma->0) = -846.92019119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3775051E-02 (-0.4565834E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6856506 magnetization
Broyden mixing:
rms(total) = 0.13547E-01 rms(broyden)= 0.13541E-01
rms(prec ) = 0.17640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1225 2.5432 1.1281 1.1281 1.1474 1.1474 0.8955 0.8955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78096.51752395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02022944
PAW double counting = 82481.33721742 -82084.80434457
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.77912467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92010095 eV
energy without entropy = -846.93169682 energy(sigma->0) = -846.92396624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4443760E-02 (-0.2991531E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6856303 magnetization
Broyden mixing:
rms(total) = 0.94694E-02 rms(broyden)= 0.94612E-02
rms(prec ) = 0.12278E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5759
3.4294 2.4827 2.0407 1.1287 1.1287 0.9019 1.0411 1.0147 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78103.62303785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04371784
PAW double counting = 82529.99440015 -82133.45967872
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.70339151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92454471 eV
energy without entropy = -846.93614058 energy(sigma->0) = -846.92841000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4675338E-02 (-0.1101129E-03)
number of electron 559.9999855 magnetization
augmentation part 41.6830487 magnetization
Broyden mixing:
rms(total) = 0.33726E-02 rms(broyden)= 0.33663E-02
rms(prec ) = 0.54263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
4.7710 2.7481 2.5006 1.0931 1.0931 1.0688 1.0688 0.9066 0.9066 0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78111.29710249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07845093
PAW double counting = 82620.31372746 -82223.78792980
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.05981154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92922005 eV
energy without entropy = -846.94081592 energy(sigma->0) = -846.93308534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2541430E-02 (-0.4497892E-04)
number of electron 559.9999855 magnetization
augmentation part 41.6820105 magnetization
Broyden mixing:
rms(total) = 0.37524E-02 rms(broyden)= 0.37510E-02
rms(prec ) = 0.44357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
5.3126 2.8313 2.4706 1.0457 1.0457 1.2251 1.0081 1.0081 1.1184 0.8588
0.9343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78115.81288871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08355485
PAW double counting = 82647.02592504 -82250.50415782
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.54764023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93176148 eV
energy without entropy = -846.94335735 energy(sigma->0) = -846.93562677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1072425E-02 (-0.2184630E-04)
number of electron 559.9999855 magnetization
augmentation part 41.6820361 magnetization
Broyden mixing:
rms(total) = 0.25516E-02 rms(broyden)= 0.25498E-02
rms(prec ) = 0.30342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
5.5866 2.8167 2.4597 1.3866 1.0160 1.0160 1.1634 1.1634 1.0471 1.0471
0.8359 0.8359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78116.92922107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07788212
PAW double counting = 82630.44929371 -82233.92832992
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.42590414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93283390 eV
energy without entropy = -846.94442977 energy(sigma->0) = -846.93669919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6931920E-03 (-0.3206430E-05)
number of electron 559.9999855 magnetization
augmentation part 41.6823658 magnetization
Broyden mixing:
rms(total) = 0.13840E-02 rms(broyden)= 0.13837E-02
rms(prec ) = 0.17798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8417
6.7013 3.1402 2.4851 2.4851 0.9690 0.9690 1.1736 1.1736 0.8630 0.9768
0.9768 1.0143 1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78117.60347365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07469343
PAW double counting = 82619.70598198 -82223.18520740
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.74896685
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93352710 eV
energy without entropy = -846.94512296 energy(sigma->0) = -846.93739238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.5865391E-03 (-0.3960137E-05)
number of electron 559.9999855 magnetization
augmentation part 41.6826756 magnetization
Broyden mixing:
rms(total) = 0.70137E-03 rms(broyden)= 0.70065E-03
rms(prec ) = 0.87310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8511
7.0372 3.4264 2.6110 2.4811 0.9881 0.9881 1.1994 1.1994 1.0234 1.0234
1.1034 1.1034 0.8656 0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78118.35518540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07207843
PAW double counting = 82613.09762761 -82216.57764703
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.99443263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93411363 eV
energy without entropy = -846.94570950 energy(sigma->0) = -846.93797892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.1200797E-03 (-0.3213009E-05)
number of electron 559.9999855 magnetization
augmentation part 41.6824336 magnetization
Broyden mixing:
rms(total) = 0.64990E-03 rms(broyden)= 0.64875E-03
rms(prec ) = 0.73056E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8165
7.3158 3.5991 2.8094 2.4827 1.2217 1.2217 0.9817 0.9817 1.2178 0.9228
0.9228 1.0610 0.9586 0.8262 0.7251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78118.55674131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07473038
PAW double counting = 82614.47438415 -82217.95443830
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.79561402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93423371 eV
energy without entropy = -846.94582958 energy(sigma->0) = -846.93809900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3916561E-04 (-0.3552953E-06)
number of electron 559.9999855 magnetization
augmentation part 41.6825691 magnetization
Broyden mixing:
rms(total) = 0.58458E-03 rms(broyden)= 0.58454E-03
rms(prec ) = 0.63225E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8166
7.3510 3.7638 2.8236 2.4515 1.7075 1.1970 1.1970 0.9676 0.9676 1.0495
1.0495 0.8746 0.8746 0.8528 0.9690 0.9690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78118.62006081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07464521
PAW double counting = 82613.50345188 -82216.98241991
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.73333465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93427288 eV
energy without entropy = -846.94586875 energy(sigma->0) = -846.93813817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1980102E-04 (-0.1946989E-06)
number of electron 559.9999855 magnetization
augmentation part 41.6826020 magnetization
Broyden mixing:
rms(total) = 0.28074E-03 rms(broyden)= 0.28064E-03
rms(prec ) = 0.31630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8973
7.7626 4.6606 2.9501 2.4947 2.2695 0.9887 0.9887 1.1673 1.1673 0.9904
0.9904 1.0908 1.0147 1.0147 0.9987 0.8523 0.8523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78118.66654395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07520909
PAW double counting = 82615.85438810 -82219.33281099
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.68798031
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93429268 eV
energy without entropy = -846.94588855 energy(sigma->0) = -846.93815797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9481286E-05 (-0.1617065E-06)
number of electron 559.9999855 magnetization
augmentation part 41.6826020 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.09467853
-Hartree energ DENC = -78118.73630407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07607386
PAW double counting = 82616.60094603 -82220.07907931
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.61938406
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93430216 eV
energy without entropy = -846.94589803 energy(sigma->0) = -846.93816745
--------------------------------------------------------------------------------------------------------
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 -90.3459 2 -90.3178 3 -90.2668 4 -89.9527 5 -90.0925
6 -90.2281 7 -90.4511 8 -90.1936 9 -90.2548 10 -90.2761
11 -89.9251 12 -90.4801 13 -90.2152 14 -90.3861 15 -90.4819
16 -90.3001 17 -91.2384 18 -89.9669 19 -90.4302 20 -90.1998
21 -90.5164 22 -90.2648 23 -90.1851 24 -90.7296 25 -89.9460
26 -90.6209 27 -90.1935 28 -91.2355 29 -90.8371 30 -90.6809
31 -90.5754 32 -75.4369 33 -76.3827 34 -76.1641 35 -76.0525
36 -76.4495 37 -76.1527 38 -76.1538 39 -75.9663 40 -76.0639
41 -76.2713 42 -76.0728 43 -75.7632 44 -76.2207 45 -76.3647
46 -76.2240 47 -76.8180 48 -75.4647 49 -76.0000 50 -76.1126
51 -76.2205 52 -76.4167 53 -76.2024 54 -76.1717 55 -76.2401
56 -76.0516 57 -76.3694 58 -76.0528 59 -76.3842 60 -76.1348
61 -76.0843 62 -76.5813 63 -75.4664 64 -76.5420 65 -76.1461
66 -76.9820 67 -76.5026 68 -76.4590 69 -76.1283 70 -76.6580
71 -76.0749 72 -76.4018 73 -76.0596 74 -76.5854 75 -76.2963
76 -76.8294 77 -76.3112 78 -76.4157 79 -75.4904 80 -76.1358
81 -76.0982 82 -76.5897 83 -76.4847 84 -76.2734 85 -76.1734
86 -76.9959 87 -76.0504 88 -76.5705 89 -76.0419 90 -76.5252
91 -76.1976 92 -76.3612 93 -76.2064 94 -76.4049 95 -76.6295
96 -76.5767 97 -76.3937 98 -76.4143 99 -76.0673 100 -76.4450
101 -74.4347 102 -38.9243 103 -40.6562 104 -38.9592 105 -40.6093
106 -38.9384 107 -40.7053 108 -38.9655 109 -40.6844 110 -40.4950
111 -40.3624 112 -40.6466 113 -40.2907 114 -40.1361 115 -40.6927
116 -38.4839 117 -38.3618
E-fermi : -1.0169 XC(G=0): -6.1401 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9121 2.00000
3 -21.8944 2.00000
4 -21.8101 2.00000
5 -21.6795 2.00000
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160 -5.4221 2.00000
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162 -5.3845 2.00000
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200 -4.4572 2.00000
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202 -4.4167 2.00000
203 -4.3641 2.00000
204 -4.3588 2.00000
205 -4.3373 2.00000
206 -4.3171 2.00000
207 -4.3044 2.00000
208 -4.2777 2.00000
209 -4.2715 2.00000
210 -4.2369 2.00000
211 -4.2188 2.00000
212 -4.1740 2.00000
213 -4.1464 2.00000
214 -4.1216 2.00000
215 -4.0894 2.00000
216 -4.0810 2.00000
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218 -3.9999 2.00000
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232 -3.7107 2.00000
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243 -3.4565 2.00000
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246 -3.4099 2.00000
247 -3.3717 2.00000
248 -3.3501 2.00000
249 -3.3174 2.00000
250 -3.3152 2.00000
251 -3.2793 2.00000
252 -3.2664 2.00000
253 -3.2520 2.00000
254 -3.2159 2.00000
255 -3.2013 2.00000
256 -3.1832 2.00000
257 -3.1502 2.00000
258 -3.1335 2.00000
259 -3.1111 2.00000
260 -3.0938 2.00000
261 -3.0696 2.00000
262 -3.0555 2.00000
263 -3.0411 2.00000
264 -3.0205 2.00000
265 -3.0064 2.00000
266 -2.9795 2.00000
267 -2.9600 2.00000
268 -2.8948 2.00000
269 -2.8707 2.00000
270 -2.8564 2.00000
271 -2.8229 2.00000
272 -2.7538 2.00000
273 -2.7132 2.00000
274 -2.7004 2.00000
275 -2.6686 2.00000
276 -2.5592 2.00000
277 -2.5036 2.00000
278 -2.4984 2.00000
279 -2.4250 2.00000
280 -1.1852 1.99995
281 2.5137 -0.00000
282 3.1335 -0.00000
283 3.6212 -0.00000
284 4.0369 -0.00000
285 4.3363 0.00000
286 4.4728 0.00000
287 4.5061 0.00000
288 4.5416 0.00000
289 4.6088 0.00000
290 4.8280 0.00000
291 4.8573 0.00000
292 5.1294 0.00000
293 5.1447 0.00000
294 5.1785 0.00000
295 5.2312 0.00000
296 5.2749 0.00000
297 5.3329 0.00000
298 5.3882 0.00000
299 5.4487 0.00000
300 5.5064 0.00000
301 5.6028 0.00000
302 5.6236 0.00000
303 5.7056 0.00000
304 5.7375 0.00000
305 5.8507 0.00000
306 5.9000 0.00000
307 5.9568 0.00000
308 6.0115 0.00000
309 6.0784 0.00000
310 6.1224 0.00000
311 6.1914 0.00000
312 6.2137 0.00000
313 6.2254 0.00000
314 6.2512 0.00000
315 6.3144 0.00000
316 6.3374 0.00000
317 6.3578 0.00000
318 6.4071 0.00000
319 6.4347 0.00000
320 6.5032 0.00000
321 6.5130 0.00000
322 6.5583 0.00000
323 6.5713 0.00000
324 6.6076 0.00000
325 6.6184 0.00000
326 6.6513 0.00000
327 6.6782 0.00000
328 6.7360 0.00000
329 6.7590 0.00000
330 6.7943 0.00000
331 6.7995 0.00000
332 6.8292 0.00000
333 6.8475 0.00000
334 6.8746 0.00000
335 6.8939 0.00000
336 6.9306 0.00000
337 6.9718 0.00000
338 7.0133 0.00000
339 7.0540 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4785 2.00000
2 -21.9863 2.00000
3 -21.8293 2.00000
4 -21.7825 2.00000
5 -21.7226 2.00000
6 -21.6336 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
19.214 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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total augmentation occupancy for first ion, spin component: 1
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-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57841.60603 57727.37040-69364.07029 -62.83221 444.82046 -199.21043
Hartree 67754.92739 67415.56598-57051.63583 3.71490 473.05915 -131.62352
E(xc) -2611.12622 -2609.78962 -2611.28727 0.66267 -0.11745 -0.48544
Local ************************118509.60913 70.52925 -937.84529 296.63168
n-local -800.13904 -794.36639 -781.24633 -10.56388 -4.57061 0.84752
augment 335.10379 332.13341 329.91079 0.50519 1.71367 2.03884
Kinetic 10528.56804 10480.38284 10444.89694 5.64695 25.94698 28.97139
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8887408 -23.2392096 -40.2256560 7.6628601 3.0069097 -2.8299668
in kB -12.1639743 -16.7378464 -28.9721923 5.5191109 2.1657016 -2.0382600
external PRESSURE = -19.2913377 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.483E+01 0.113E+02 0.738E+02 -.432E+01 -.104E+02 -.737E+02 -.470E+00 -.783E+00 -.162E-01 -.488E-04 -.108E-03 -.263E-03
0.236E+01 0.784E+01 0.232E+03 -.252E+01 -.763E+01 -.231E+03 0.758E-01 -.262E+00 -.296E+00 0.968E-05 -.303E-04 0.201E-03
0.460E+02 0.562E+02 -.457E+03 -.457E+02 -.574E+02 0.457E+03 -.276E+00 0.123E+01 0.202E+00 0.654E-04 -.230E-03 0.410E-03
0.242E+01 -.908E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.185E-04 -.507E-04 0.163E-03
0.179E+02 -.673E+00 -.764E+02 -.151E+02 0.199E+01 0.770E+02 -.295E+01 -.797E+00 -.127E+01 -.838E-04 -.270E-04 -.435E-03
0.817E+01 0.290E+00 0.375E+03 -.799E+01 -.104E+00 -.376E+03 -.184E+00 -.172E+00 0.301E+00 -.270E-04 -.633E-04 0.462E-03
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-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.117E-04 -.507E-04 -.576E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.163E-04 -.157E-04 -.383E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.140E-04 0.674E-04 -.134E-03
-.342E+02 0.371E+02 -.269E+02 0.400E+02 -.398E+02 0.225E+02 -.583E+01 0.278E+01 0.434E+01 0.353E-04 -.592E-04 -.204E-04
0.444E+02 0.550E+02 -.978E+02 -.502E+02 -.597E+02 0.946E+02 0.582E+01 0.467E+01 0.320E+01 -.186E-04 -.102E-03 0.394E-04
0.451E+02 -.778E+02 -.147E+03 -.499E+02 0.846E+02 0.146E+03 0.478E+01 -.682E+01 0.391E+00 -.105E-03 -.307E-04 0.143E-03
-.239E+02 0.752E+02 -.164E+03 0.263E+02 -.830E+02 0.164E+03 -.234E+01 0.779E+01 -.551E+00 0.444E-04 0.600E-05 0.268E-03
0.344E+02 0.267E+01 -.198E+03 -.387E+02 -.578E+01 0.205E+03 0.443E+01 0.313E+01 -.625E+01 0.685E-05 0.304E-04 0.328E-03
-.917E+02 -.150E+01 -.159E+03 0.100E+03 0.177E+01 0.161E+03 -.824E+01 -.198E+00 -.108E+01 -.666E-04 0.498E-04 0.182E-03
-.585E+02 0.928E+01 -.138E+03 0.663E+02 -.120E+02 0.139E+03 -.772E+01 0.273E+01 -.146E+01 -.140E-03 0.455E-04 0.144E-03
0.274E+02 -.285E+02 -.681E+02 -.282E+02 0.288E+02 0.611E+02 0.621E+00 -.181E+00 0.775E+01 -.837E-04 0.635E-04 0.306E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.340E+02 0.985E+02 0.348E-12 0.547E-12 -.144E-11 0.137E+03 0.340E+02 -.985E+02 -.488E-03 0.902E-03 0.237E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.037857 0.106313 0.016403
3.63426 1.19171 7.19257 -0.078635 -0.055219 -0.097838
2.92516 0.84850 14.24318 -0.004529 0.016706 -0.016983
0.97123 3.85722 3.50329 -0.011007 -0.027002 -0.041332
0.90298 3.70573 10.83359 -0.110584 0.521050 -0.647458
3.41744 3.59745 5.35298 -0.004536 0.012871 -0.096821
3.35328 3.36161 12.55972 0.057309 0.024067 -0.000546
1.24822 6.13428 8.94548 -0.103073 -0.185362 0.225629
3.69168 6.06675 7.18110 -0.042075 0.004677 0.025460
3.27848 5.74747 14.50290 0.049795 -0.034103 0.014993
1.09875 8.71490 3.43082 -0.001671 -0.012822 -0.056045
0.85291 8.51974 10.85694 0.480622 -0.372419 -0.026020
3.49687 8.47842 5.34982 -0.014793 -0.037117 -0.101101
3.37791 8.15261 12.63696 -0.007492 -0.005979 -0.022458
6.08082 1.67149 9.05690 0.022524 -0.045686 -0.240092
8.46497 0.94761 7.21716 0.066558 -0.031979 -0.135338
7.93169 1.19795 14.45542 0.003296 -0.016684 -0.025246
5.80672 3.57953 3.47663 0.042958 -0.014586 -0.029194
5.83939 4.12208 10.79654 -0.261907 0.866548 -0.195291
8.24510 3.37049 5.37307 0.017777 0.064124 -0.100233
8.16960 3.45192 12.55729 0.026942 -0.000533 -0.014411
6.15272 6.59847 9.01979 -0.058717 -0.091736 0.093464
8.52731 5.87548 7.14392 0.069885 0.016493 0.008358
8.00630 6.38373 15.21438 0.071315 -0.008203 -0.059852
5.87792 8.45681 3.45466 0.041433 -0.007377 -0.018871
5.74215 8.99612 10.84903 0.404022 -0.658410 0.607452
8.34349 8.26946 5.30158 -0.000359 0.009028 -0.123641
8.20458 8.35332 12.75733 -0.006071 0.033357 -0.040923
9.41922 3.77296 15.24953 0.049377 -0.031752 -0.025812
5.28076 2.07345 15.17683 -0.021796 -0.088124 -0.070783
5.60689 4.95164 16.23859 -0.138138 0.060207 -0.170544
0.68906 0.15158 2.41805 -0.010782 -0.018431 0.026068
0.78567 0.28331 10.26951 -0.080014 -0.052808 0.064972
2.92915 2.34931 6.28508 0.005777 0.001912 0.044704
2.91110 1.80720 12.91553 -0.042644 0.030095 -0.013221
1.49618 2.62137 2.51760 0.004270 0.040016 0.016867
1.51343 2.69829 9.71899 -0.028751 -0.178178 -0.071921
4.06631 4.77389 6.27283 0.022648 -0.068331 -0.002495
3.49271 4.24851 13.92911 0.047069 -0.042290 0.037880
4.52441 3.01355 4.30959 0.029104 -0.022527 0.020493
4.36128 3.65678 11.25752 -0.484837 -0.673856 1.174658
2.16173 4.24702 4.55125 -0.036017 0.019948 0.027534
1.92872 3.96716 12.02560 0.007979 0.018142 0.012883
2.59657 0.68791 8.34404 0.014210 -0.005481 0.000153
1.44761 0.68984 14.90805 0.000400 -0.002721 0.022620
0.12807 1.41329 7.87155 -0.025740 0.022065 -0.003289
8.72194 2.26282 15.43711 -0.004468 -0.010056 0.019468
0.48642 5.07362 2.56712 -0.004768 -0.018590 0.030593
0.68239 5.13945 10.10047 -0.284360 0.157459 -0.464466
2.99592 7.23511 6.28094 -0.012956 0.046789 -0.000905
3.77729 6.71207 13.27102 -0.050844 -0.007710 0.012238
1.60715 7.43449 2.49554 0.003107 0.004918 0.028147
1.39514 7.58721 9.65202 -0.063299 0.126352 -0.048745
4.10124 9.67208 6.28252 0.020712 -0.020134 0.033965
3.65270 9.20301 13.84386 -0.007216 -0.022231 0.002560
4.63566 7.89038 4.34491 0.010572 0.003815 0.039681
4.27747 8.48321 11.32740 0.208401 -0.045129 -0.065017
2.26703 9.11407 4.49902 -0.012890 0.025366 0.041420
1.82514 8.34854 12.16362 -0.002186 0.041002 0.022655
2.69151 5.62938 8.39388 0.066443 0.017441 -0.065315
0.27148 6.26216 7.65740 -0.016587 0.058320 -0.078814
9.01957 5.24010 15.92168 -0.034214 -0.013830 0.037985
5.42859 9.62889 2.44543 0.011812 -0.013734 0.018800
5.59987 0.78541 10.34024 0.072666 -0.060604 0.259477
7.95691 1.90265 6.00586 -0.025738 0.018674 0.050984
7.65277 1.96979 13.03475 0.003003 0.034244 0.008199
6.33020 2.31104 2.53359 -0.014473 0.026009 0.014067
6.41125 3.16724 9.60722 0.086551 -0.050116 0.210827
8.55761 4.33848 6.64003 -0.013563 -0.087047 -0.025927
9.00835 4.18080 13.72315 0.019347 0.000185 -0.020739
9.49345 3.21236 4.35201 0.046067 -0.033308 0.010774
9.21417 3.18482 11.40914 1.076691 -0.315677 -1.724614
6.97112 3.95283 4.55476 -0.038747 0.012687 0.022645
6.87485 4.25131 12.05112 0.002361 -0.011618 -0.009421
7.38561 0.95345 8.42688 -0.094454 0.027007 0.092639
6.50392 0.94211 15.23418 -0.001963 -0.007064 -0.008212
4.94423 1.81539 7.91366 0.082502 0.016644 0.099838
3.81841 1.44837 15.48999 0.007505 0.061531 -0.003480
5.39188 4.76836 2.47371 -0.006393 -0.005640 -0.001946
5.71996 5.64559 10.25988 -0.200198 0.060990 -0.334121
8.04192 6.78240 5.88734 -0.034061 0.038309 0.011217
8.23524 7.01353 13.70374 0.020826 -0.027664 -0.027370
6.37031 7.17392 2.51569 0.011915 0.021144 0.019929
6.31022 8.09821 9.62411 -0.006798 0.136225 -0.029338
8.65981 9.20799 6.59356 0.012257 -0.016913 0.032424
8.64279 9.54877 13.90862 0.047851 -0.010787 -0.014657
9.59077 8.13619 4.28109 0.058101 -0.027419 0.027960
9.11864 8.07752 11.38299 -0.635271 0.533149 1.555336
7.07350 8.86620 4.48648 -0.048315 0.039513 0.008170
6.75260 8.83431 12.16511 -0.000773 -0.013197 -0.017927
7.55532 6.06459 8.42570 -0.027964 -0.005445 0.006595
6.60022 5.56682 15.10427 0.072054 0.019917 -0.224701
5.06044 6.64361 7.82687 0.015832 0.024285 -0.035015
4.18166 5.70583 15.90089 0.097372 -0.030090 0.052914
5.53865 3.32406 16.16124 0.076143 -0.061206 -0.072897
5.25372 2.54978 13.59513 -0.032008 -0.058992 -0.052875
8.06461 7.55539 16.35536 -0.054473 -0.084335 0.004153
1.20059 3.55857 15.75482 0.010494 -0.021509 0.002257
1.79689 6.32665 14.86022 0.070960 -0.060135 0.000043
6.18672 5.24449 17.74317 -0.081971 0.174611 0.051105
3.90742 6.40219 18.60594 -0.387742 0.253458 -0.314946
0.99677 1.09538 2.51430 0.003728 -0.015264 -0.014752
1.93781 2.90544 1.70088 0.007952 -0.015240 -0.007474
0.92650 5.96792 2.56807 0.010652 0.011019 -0.013077
2.03831 7.68318 1.66149 0.000927 -0.016770 0.001014
5.76374 0.82128 2.53251 0.003521 -0.014682 -0.029209
6.70644 2.57656 1.67841 0.000118 -0.011646 0.000600
5.76637 5.69054 2.53888 0.013647 0.017889 -0.012982
6.75992 7.42664 1.66255 0.003925 -0.020062 0.002116
6.00227 2.18839 13.06805 -0.023460 -0.001356 -0.027331
0.76031 0.12703 14.49974 0.000032 -0.008805 -0.007951
7.49814 8.34014 16.27851 -0.024263 -0.020242 -0.040753
1.46048 2.61569 15.80700 0.022050 0.005140 0.005193
1.29482 5.93971 15.59962 0.075524 0.016612 0.108653
7.15384 5.26087 17.83692 0.027656 0.076722 0.037815
4.81402 6.08251 18.75362 0.083147 -0.011906 0.131550
3.86009 6.41441 17.61786 -0.216967 0.090824 0.686135
-----------------------------------------------------------------------------------
total drift: 0.028720 0.064286 -0.006693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9343021623 eV
energy without entropy= -846.9458980302 energy(sigma->0) = -846.93816745
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.964 0.489 2.074
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.518 2.126
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.035
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.079
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.625 0.960 0.477 2.061
30 0.629 0.980 0.497 2.106
31 0.625 0.973 0.494 2.092
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 4.221
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 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.986 0.006 4.226
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.232 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 1.242 2.948 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
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 2.997 0.007 4.245
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 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.955 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.221
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 1.233 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.211
91 1.231 3.008 0.005 4.244
92 1.240 2.988 0.007 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.213
95 1.234 2.996 0.005 4.235
96 1.244 2.985 0.010 4.240
97 1.243 2.957 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.963 0.010 4.215
100 1.240 2.969 0.010 4.220
101 1.249 2.935 0.015 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.156 0.006 0.000 0.163
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.13 239.36 16.13 363.62
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1069.876
User time (sec): 882.895
System time (sec): 186.981
Elapsed time (sec): 1071.002
Maximum memory used (kb): 943540.
Average memory used (kb): N/A
Minor page faults: 322513
Major page faults: 0
Voluntary context switches: 23596