iterations/neb0_image03_iter83_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 2025.07.02 04:35:05
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 0.299 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 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 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 0.338 0.589 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 0.346 0.837 0.539- 57 1.62 55 1.62 51 1.62 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 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 0.839 0.355 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 0.823 0.654 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 0.544- 82 1.64 90 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 1.68
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.577 0.510 0.691- 92 1.63 95 1.64 94 1.64 100 1.64
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 0.297 0.186 0.551- 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 0.435 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 0.408 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.070 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 1.68
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 0.387 0.688 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 0.374 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 1.63 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 0.925 0.537 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 0.203 0.557- 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 0.926 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 0.706 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 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.150 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 0.847 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 0.888 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 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.679 0.570 0.642- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.431 0.587 0.678- 31 1.64 10 1.66
95 0.571 0.342 0.689- 30 1.62 31 1.64
96 0.537 0.258 0.579- 110 0.98 30 1.65
97 0.826 0.773 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.648 0.635- 114 0.97 10 1.63
100 0.634 0.547 0.755- 115 0.97 31 1.64
101 0.396 0.651 0.797- 117 0.97 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.694- 97 0.97
113 0.151 0.268 0.675- 98 0.98
114 0.139 0.610 0.668- 99 0.97
115 0.733 0.545 0.760- 100 0.97
116 0.494 0.630 0.802- 101 0.98
117 0.390 0.659 0.756- 101 0.97
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
0.299320430 0.087373140 0.607640400
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344272710 0.344803050 0.536069080
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337598340 0.589370710 0.618851130
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346118790 0.836742590 0.539282830
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814055370 0.123201750 0.617065800
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838757520 0.354900590 0.536034110
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822833180 0.653836100 0.648616630
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842248040 0.857478450 0.544395680
0.967482440 0.386986440 0.650894500
0.541823910 0.212469860 0.647203170
0.576762210 0.509515160 0.691435310
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.296555880 0.185692130 0.550939180
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359161200 0.435183920 0.594712770
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198193350 0.407703890 0.513277790
0.266469850 0.070596270 0.356161400
0.147970440 0.070357380 0.636287460
0.013143400 0.145037230 0.335993460
0.895021290 0.232330880 0.659130420
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386652080 0.688448950 0.566019080
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374061440 0.944402530 0.590888980
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186809210 0.856782610 0.519292080
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925214560 0.536862220 0.679921060
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785260230 0.203335490 0.556693310
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925906600 0.429340470 0.585636560
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705559070 0.436299160 0.514346500
0.757940430 0.097847130 0.359697430
0.667162020 0.096332450 0.649963780
0.507396410 0.186302410 0.337791170
0.390959830 0.150410650 0.660742260
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.847293530 0.719916810 0.584556330
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887606540 0.980361550 0.593535160
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.693013000 0.906440540 0.519246490
0.775356140 0.622372230 0.359647080
0.678905100 0.569545230 0.642086590
0.519321740 0.681792840 0.334086530
0.430732380 0.586774930 0.678411140
0.571483990 0.341711370 0.688600900
0.537151100 0.258464760 0.579375600
0.825668850 0.772631290 0.697965590
0.124197300 0.364871680 0.672292300
0.185943850 0.648355800 0.635161450
0.633581130 0.547319840 0.755492520
0.396124730 0.651300700 0.797407960
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
0.615286170 0.223977340 0.557061900
0.077320240 0.012711460 0.618784210
0.769621420 0.854548410 0.694273370
0.150910480 0.268181900 0.674669150
0.138941750 0.609747090 0.668165820
0.732745260 0.544966420 0.760342890
0.493764820 0.629924640 0.802286060
0.389936240 0.658826830 0.756309140
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
0.29932043 0.08737314 0.60764040
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34427271 0.34480305 0.53606908
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33759834 0.58937071 0.61885113
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34611879 0.83674259 0.53928283
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81405537 0.12320175 0.61706580
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83875752 0.35490059 0.53603411
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82283318 0.65383610 0.64861663
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84224804 0.85747845 0.54439568
0.96748244 0.38698644 0.65089450
0.54182391 0.21246986 0.64720317
0.57676221 0.50951516 0.69143531
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29655588 0.18569213 0.55093918
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35916120 0.43518392 0.59471277
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19819335 0.40770389 0.51327779
0.26646985 0.07059627 0.35616140
0.14797044 0.07035738 0.63628746
0.01314340 0.14503723 0.33599346
0.89502129 0.23233088 0.65913042
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38665208 0.68844895 0.56601908
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37406144 0.94440253 0.59088898
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18680921 0.85678261 0.51929208
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92521456 0.53686222 0.67992106
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78526023 0.20333549 0.55669331
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92590660 0.42934047 0.58563656
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70555907 0.43629916 0.51434650
0.75794043 0.09784713 0.35969743
0.66716202 0.09633245 0.64996378
0.50739641 0.18630241 0.33779117
0.39095983 0.15041065 0.66074226
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84729353 0.71991681 0.58455633
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88760654 0.98036155 0.59353516
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69301300 0.90644054 0.51924649
0.77535614 0.62237223 0.35964708
0.67890510 0.56954523 0.64208659
0.51932174 0.68179284 0.33408653
0.43073238 0.58677493 0.67841114
0.57148399 0.34171137 0.68860090
0.53715110 0.25846476 0.57937560
0.82566885 0.77263129 0.69796559
0.12419730 0.36487168 0.67229230
0.18594385 0.64835580 0.63516145
0.63358113 0.54731984 0.75549252
0.39612473 0.65130070 0.79740796
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
0.61528617 0.22397734 0.55706190
0.07732024 0.01271146 0.61878421
0.76962142 0.85454841 0.69427337
0.15091048 0.26818190 0.67466915
0.13894175 0.60974709 0.66816582
0.73274526 0.54496642 0.76034289
0.49376482 0.62992464 0.80228606
0.38993624 0.65882683 0.75630914
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91667405 0.85139184 14.23560485
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35470345 3.35987126 12.55885486
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28966626 5.74301680 14.49824624
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37269225 8.15348755 12.63414557
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93241602 1.20051728 14.45642010
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17312168 3.45826492 12.55803560
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01794981 6.37118819 15.19558285
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20713442 8.35554441 12.75392778
9.42745849 3.77091971 15.24894806
5.27970556 2.07037431 15.16246876
5.62015554 4.96487876 16.19872518
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.88973539 1.80944354 12.90722681
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49978166 4.24057138 13.93274047
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93125942 3.97279717 12.02490782
2.59656749 0.68791265 8.34403531
1.44187132 0.68558483 14.90673900
0.12807350 1.41328918 7.87154726
8.72137386 2.26390644 15.44189656
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.76766160 6.70846687 13.26051388
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64497437 9.20256046 13.84315794
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82032872 8.34876392 12.16580868
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01558674 5.23135727 15.92897302
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65182696 1.98136608 13.04203272
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.02233020 4.18363093 13.72010592
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87519336 4.25143863 12.04994521
7.38561409 0.95345375 8.42687629
6.50104021 0.93869422 15.22714345
4.94423299 1.81539030 7.91366344
3.80963769 1.46564951 15.47965823
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25629929 7.01509977 13.69479864
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64912216 9.55295666 13.90515180
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75294044 8.83264668 12.16474061
7.55531834 6.06459417 8.42569670
6.61546854 5.54983098 15.04259916
5.06043722 6.64360761 7.82687232
4.19719415 5.71772269 15.89359910
5.56872287 3.32974494 16.13232153
5.23417221 2.51856333 13.57342616
8.04558149 7.52876653 16.35171449
1.21021823 3.55542641 15.75024887
1.81189638 6.31778639 14.88035920
6.17381728 5.33325966 17.69943700
3.85996613 6.34648244 18.68141852
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
5.99554533 2.18250687 13.05066793
0.75343316 0.12386453 14.49667846
7.49943740 8.32699316 16.26521434
1.47052001 2.61325025 15.80593295
1.35389287 5.94157076 15.65357502
7.14010429 5.31032719 17.81306992
4.81140241 6.13818727 18.79570108
3.79966350 6.41981946 17.71856851
--------------------------------------------------------------------------------------------------------
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 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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 1349
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) : 0.4236603E+04 (-0.2386772E+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 = 46319.53126112
-Hartree energ DENC = -76422.27228319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16386454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01840731
eigenvalues EBANDS = -1933.89800435
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.60316183 eV
energy without entropy = 4236.58475451 energy(sigma->0) = 4236.59702606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668058E+04 (-0.4567597E+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 = 46319.53126112
-Hartree energ DENC = -76422.27228319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16386454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02571876
eigenvalues EBANDS = -6601.96339337
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.45491575 eV
energy without entropy = -431.48063451 energy(sigma->0) = -431.46348867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118358E+03 (-0.5096389E+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 = 46319.53126112
-Hartree energ DENC = -76422.27228319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16386454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01262905
eigenvalues EBANDS = -7113.78609518
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.29070726 eV
energy without entropy = -943.30333631 energy(sigma->0) = -943.29491694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1214991E+02 (-0.1210486E+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 = 46319.53126112
-Hartree energ DENC = -76422.27228319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16386454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01250159
eigenvalues EBANDS = -7125.93588209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.44062163 eV
energy without entropy = -955.45312323 energy(sigma->0) = -955.44478883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3991598E+00 (-0.3986480E+00)
number of electron 559.9999696 magnetization
augmentation part 51.8840721 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -76422.27228319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16386454
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01246916
eigenvalues EBANDS = -7126.33500946
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.83978143 eV
energy without entropy = -955.85225059 energy(sigma->0) = -955.84393781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079856E+03 (-0.4702501E+02)
number of electron 559.9999740 magnetization
augmentation part 42.2485181 magnetization
Broyden mixing:
rms(total) = 0.37649E+01 rms(broyden)= 0.37626E+01
rms(prec ) = 0.37975E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -77724.92537991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07879837
PAW double counting = 45926.48943181 -45529.85456146
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5775.90250989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.85419316 eV
energy without entropy = -847.86578898 energy(sigma->0) = -847.85805843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4660285E+00 (-0.1443216E+01)
number of electron 559.9999742 magnetization
augmentation part 41.5676051 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -77932.36094858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26102189
PAW double counting = 65625.64958720 -65228.69465882
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5579.50319429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.38816464 eV
energy without entropy = -847.39976049 energy(sigma->0) = -847.39202992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3352033E+00 (-0.9650348E-01)
number of electron 559.9999742 magnetization
augmentation part 41.7807986 magnetization
Broyden mixing:
rms(total) = 0.59296E+00 rms(broyden)= 0.59294E+00
rms(prec ) = 0.61021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5575
1.0865 1.0865 2.4993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78028.00829657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.22322830
PAW double counting = 75673.86612095 -75276.97111461
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.42292738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05296135 eV
energy without entropy = -847.06455721 energy(sigma->0) = -847.05682664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4711784E-01 (-0.4067124E-01)
number of electron 559.9999743 magnetization
augmentation part 41.7060789 magnetization
Broyden mixing:
rms(total) = 0.85438E-01 rms(broyden)= 0.85391E-01
rms(prec ) = 0.96007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
2.5214 1.0373 1.0373 1.4009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78150.78533491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12839989
PAW double counting = 83515.12578919 -83118.80447791
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5369.93024775
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00584351 eV
energy without entropy = -847.01743937 energy(sigma->0) = -847.00970880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6688170E-02 (-0.7333456E-02)
number of electron 559.9999743 magnetization
augmentation part 41.6627554 magnetization
Broyden mixing:
rms(total) = 0.59679E-01 rms(broyden)= 0.59649E-01
rms(prec ) = 0.67818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.5541 1.6540 1.0262 1.0262 0.6480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78173.54361069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68393959
PAW double counting = 83089.84768540 -82693.49057056
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5347.77000340
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01253168 eV
energy without entropy = -847.02412754 energy(sigma->0) = -847.01639697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.3371954E-04 (-0.6748367E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6764104 magnetization
Broyden mixing:
rms(total) = 0.34008E-01 rms(broyden)= 0.34005E-01
rms(prec ) = 0.42750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4715
2.5034 2.2415 1.0348 1.0348 1.0073 1.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78183.84037708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78499895
PAW double counting = 82879.77772991 -82483.34007142
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5337.65487374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01256540 eV
energy without entropy = -847.02416126 energy(sigma->0) = -847.01643069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1509139E-02 (-0.6941614E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6765262 magnetization
Broyden mixing:
rms(total) = 0.11855E-01 rms(broyden)= 0.11843E-01
rms(prec ) = 0.20883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.9441 2.5227 1.1457 1.1457 0.9030 0.9194 0.9194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78200.43028078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92746533
PAW double counting = 82556.13895611 -82159.63604226
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5321.27420091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01407454 eV
energy without entropy = -847.02567040 energy(sigma->0) = -847.01793983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3759056E-02 (-0.4505835E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6817678 magnetization
Broyden mixing:
rms(total) = 0.13491E-01 rms(broyden)= 0.13485E-01
rms(prec ) = 0.17576E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
3.1215 2.5424 1.1326 1.1326 1.1472 1.1472 0.8936 0.8936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78212.77505965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99606999
PAW double counting = 82454.87155678 -82058.31906871
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.05135998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01783360 eV
energy without entropy = -847.02942946 energy(sigma->0) = -847.02169888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4348080E-02 (-0.2953976E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6815626 magnetization
Broyden mixing:
rms(total) = 0.93875E-02 rms(broyden)= 0.93792E-02
rms(prec ) = 0.12200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5789
3.4476 2.4783 2.0602 1.1280 1.1280 0.9059 1.0394 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78219.95947290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02060732
PAW double counting = 82504.43731071 -82107.88327363
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5301.89738115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02218168 eV
energy without entropy = -847.03377754 energy(sigma->0) = -847.02604696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4566189E-02 (-0.1066518E-03)
number of electron 559.9999743 magnetization
augmentation part 41.6792468 magnetization
Broyden mixing:
rms(total) = 0.33352E-02 rms(broyden)= 0.33292E-02
rms(prec ) = 0.53855E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7033
4.7733 2.7538 2.4948 1.0865 1.0865 1.0733 1.0733 0.9072 0.9072 0.8771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78227.70742110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05460374
PAW double counting = 82593.47073316 -82196.92474643
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5294.17994519
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02674786 eV
energy without entropy = -847.03834373 energy(sigma->0) = -847.03061315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2490574E-02 (-0.4432333E-04)
number of electron 559.9999743 magnetization
augmentation part 41.6780515 magnetization
Broyden mixing:
rms(total) = 0.36555E-02 rms(broyden)= 0.36541E-02
rms(prec ) = 0.43494E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7186
5.3247 2.8291 2.4700 1.0459 1.0459 1.2658 1.0110 1.0110 1.0894 0.8636
0.9478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78232.22173657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06028017
PAW double counting = 82619.14366030 -82222.60198679
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.66948352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.02923844 eV
energy without entropy = -847.04083430 energy(sigma->0) = -847.03310373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1115449E-02 (-0.2080353E-04)
number of electron 559.9999743 magnetization
augmentation part 41.6780805 magnetization
Broyden mixing:
rms(total) = 0.25234E-02 rms(broyden)= 0.25217E-02
rms(prec ) = 0.30014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7068
5.6016 2.8185 2.4541 1.4319 1.0120 1.0120 1.1812 1.1812 1.0489 1.0489
0.8455 0.8455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78233.39423737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05500021
PAW double counting = 82602.47167180 -82205.93078183
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.49203467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03035389 eV
energy without entropy = -847.04194975 energy(sigma->0) = -847.03421917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7030212E-03 (-0.3091077E-05)
number of electron 559.9999743 magnetization
augmentation part 41.6783967 magnetization
Broyden mixing:
rms(total) = 0.13612E-02 rms(broyden)= 0.13609E-02
rms(prec ) = 0.17465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8508
6.7467 3.1656 2.4927 2.4927 0.9746 0.9746 1.1764 1.1764 0.8741 0.9764
0.9764 1.0168 1.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78234.07584474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05168435
PAW double counting = 82591.67360065 -82195.13294185
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.80758328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03105691 eV
energy without entropy = -847.04265277 energy(sigma->0) = -847.03492220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5630243E-03 (-0.4076512E-05)
number of electron 559.9999743 magnetization
augmentation part 41.6787284 magnetization
Broyden mixing:
rms(total) = 0.67813E-03 rms(broyden)= 0.67732E-03
rms(prec ) = 0.84568E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.0581 3.4496 2.6207 2.4864 0.9915 0.9915 1.2026 1.2026 1.0205 1.0205
1.0997 1.0997 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78234.81674258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04933221
PAW double counting = 82585.87219465 -82189.33227568
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.06415650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03161993 eV
energy without entropy = -847.04321580 energy(sigma->0) = -847.03548522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) :-0.1154197E-03 (-0.2967397E-05)
number of electron 559.9999743 magnetization
augmentation part 41.6784410 magnetization
Broyden mixing:
rms(total) = 0.65248E-03 rms(broyden)= 0.65145E-03
rms(prec ) = 0.73028E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
7.3452 3.6241 2.8239 2.4806 1.2326 1.2326 0.9836 0.9836 1.2436 0.9114
0.9114 1.0210 1.0210 0.7945 0.7945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78235.00828171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05207264
PAW double counting = 82587.05116108 -82190.51129658
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.87541876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03173535 eV
energy without entropy = -847.04333122 energy(sigma->0) = -847.03560064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3805177E-04 (-0.3658014E-06)
number of electron 559.9999743 magnetization
augmentation part 41.6785931 magnetization
Broyden mixing:
rms(total) = 0.58167E-03 rms(broyden)= 0.58163E-03
rms(prec ) = 0.62797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8290
7.3825 3.8149 2.8228 2.4517 1.7896 0.9723 0.9723 1.1908 1.1908 1.0507
1.0507 0.8622 0.8819 0.8819 0.9743 0.9743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78235.06963604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05187793
PAW double counting = 82586.38608023 -82189.84506354
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.81505995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03177340 eV
energy without entropy = -847.04336927 energy(sigma->0) = -847.03563869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1855878E-04 (-0.1948389E-06)
number of electron 559.9999743 magnetization
augmentation part 41.6786325 magnetization
Broyden mixing:
rms(total) = 0.28067E-03 rms(broyden)= 0.28058E-03
rms(prec ) = 0.31475E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9038
7.7549 4.6822 2.9512 2.5004 2.2721 0.9939 0.9939 1.1738 1.1738 1.0068
1.0068 1.0985 1.0288 1.0288 0.9897 0.8542 0.8542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78235.11454513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05242761
PAW double counting = 82588.79542191 -82192.25390029
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.77122404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03179196 eV
energy without entropy = -847.04338783 energy(sigma->0) = -847.03565725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8276584E-05 (-0.1664682E-06)
number of electron 559.9999743 magnetization
augmentation part 41.6786325 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46319.53126112
-Hartree energ DENC = -78235.18042387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05326427
PAW double counting = 82589.34969673 -82192.80795085
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5286.70641448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03180024 eV
energy without entropy = -847.04339610 energy(sigma->0) = -847.03566553
--------------------------------------------------------------------------------------------------------
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 -90.3442 2 -90.3172 3 -90.2717 4 -89.9512 5 -90.0872
6 -90.2269 7 -90.4474 8 -90.1908 9 -90.2532 10 -90.2567
11 -89.9241 12 -90.4787 13 -90.2143 14 -90.3906 15 -90.4827
16 -90.2995 17 -91.2369 18 -89.9658 19 -90.4287 20 -90.1987
21 -90.5146 22 -90.2637 23 -90.1836 24 -90.6979 25 -89.9455
26 -90.6271 27 -90.1926 28 -91.2209 29 -90.8182 30 -90.6944
31 -90.5174 32 -75.4360 33 -76.3811 34 -76.1631 35 -76.0345
36 -76.4479 37 -76.1501 38 -76.1525 39 -75.9887 40 -76.0628
41 -76.2690 42 -76.0714 43 -75.7317 44 -76.2201 45 -76.3420
46 -76.2229 47 -76.7979 48 -75.4630 49 -75.9918 50 -76.1114
51 -76.2283 52 -76.4155 53 -76.2038 54 -76.1710 55 -76.2445
56 -76.0508 57 -76.3738 58 -76.0518 59 -76.4008 60 -76.1323
61 -76.0823 62 -76.5414 63 -75.4663 64 -76.5470 65 -76.1453
66 -76.9789 67 -76.5019 68 -76.4574 69 -76.1270 70 -76.6472
71 -76.0737 72 -76.4012 73 -76.0585 74 -76.5877 75 -76.2964
76 -76.8319 77 -76.3111 78 -76.4192 79 -75.4892 80 -76.1331
81 -76.0970 82 -76.5842 83 -76.4844 84 -76.2745 85 -76.1726
86 -76.9918 87 -76.0495 88 -76.5631 89 -76.0412 90 -76.5349
91 -76.1962 92 -76.3058 93 -76.2051 94 -76.3669 95 -76.6135
96 -76.6049 97 -76.3708 98 -76.4031 99 -76.0545 100 -76.4062
101 -74.5166 102 -38.9232 103 -40.6543 104 -38.9577 105 -40.6080
106 -38.9381 107 -40.7047 108 -38.9646 109 -40.6846 110 -40.5216
111 -40.3291 112 -40.6258 113 -40.2853 114 -40.1319 115 -40.6210
116 -38.4348 117 -38.6742
E-fermi : -1.0744 XC(G=0): -6.1405 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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277 -2.5019 2.00000
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280 -1.2428 1.99993
281 2.5263 -0.00000
282 3.1353 -0.00000
283 3.6282 -0.00000
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286 4.4734 0.00000
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300 5.5054 0.00000
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302 5.6278 0.00000
303 5.7050 0.00000
304 5.7487 0.00000
305 5.8559 0.00000
306 5.9064 0.00000
307 5.9814 0.00000
308 6.0014 0.00000
309 6.0723 0.00000
310 6.1277 0.00000
311 6.1914 0.00000
312 6.2152 0.00000
313 6.2238 0.00000
314 6.2616 0.00000
315 6.3208 0.00000
316 6.3387 0.00000
317 6.3555 0.00000
318 6.4064 0.00000
319 6.4454 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.214 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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-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-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 57997.42364 57816.52267-69494.60365 -49.55695 451.33460 -212.09511
Hartree 67902.26875 67514.43955-57181.41174 12.78496 478.86025 -143.86147
E(xc) -2611.09470 -2609.78585 -2611.26817 0.70158 -0.14686 -0.46866
Local ************************118771.91706 49.64127 -951.47737 322.62175
n-local -799.69604 -794.53415 -781.39851 -10.75934 -4.27081 0.76580
augment 335.00783 332.23968 329.77760 0.40936 1.73943 1.99630
Kinetic 10527.86327 10481.93888 10443.83757 4.15723 25.93506 28.18314
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0155234 -23.9121363 -39.5526570 7.3781009 1.9743239 -2.8582546
in kB -12.2552884 -17.2225162 -28.4874704 5.3140155 1.4219903 -2.0586340
external PRESSURE = -19.3217583 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
-----------------------------------------------------------------------------------------------
0.491E+01 0.113E+02 0.741E+02 -.440E+01 -.105E+02 -.741E+02 -.469E+00 -.784E+00 -.188E-01 -.491E-04 -.113E-03 -.228E-03
0.234E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.762E-01 -.262E+00 -.296E+00 0.742E-05 -.401E-04 0.211E-03
0.448E+02 0.572E+02 -.458E+03 -.447E+02 -.583E+02 0.458E+03 -.102E+00 0.118E+01 0.303E+00 0.584E-04 -.221E-03 0.406E-03
0.244E+01 -.906E+01 0.509E+03 -.276E+01 0.117E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.544E-05 -.127E-04 0.140E-03
0.179E+02 -.425E+00 -.764E+02 -.150E+02 0.179E+01 0.770E+02 -.288E+01 -.823E+00 -.118E+01 -.978E-04 -.452E-04 -.406E-03
0.816E+01 0.297E+00 0.376E+03 -.798E+01 -.110E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.310E-04 -.572E-04 0.433E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.275E-04 0.589E-04 -.220E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 -.737E-06 -.526E-04 -.318E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.880E-05 -.420E-04 -.690E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.220E-04 -.167E-04 -.996E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.102E-04 0.663E-04 -.139E-03
-.357E+02 0.358E+02 -.266E+02 0.417E+02 -.384E+02 0.222E+02 -.597E+01 0.261E+01 0.434E+01 0.263E-04 -.532E-04 -.119E-04
0.441E+02 0.549E+02 -.983E+02 -.499E+02 -.595E+02 0.951E+02 0.580E+01 0.464E+01 0.320E+01 -.189E-04 -.928E-04 0.467E-04
0.435E+02 -.792E+02 -.146E+03 -.481E+02 0.861E+02 0.146E+03 0.461E+01 -.692E+01 0.469E+00 -.854E-04 -.410E-04 0.133E-03
-.238E+02 0.752E+02 -.164E+03 0.262E+02 -.830E+02 0.165E+03 -.235E+01 0.779E+01 -.579E+00 0.368E-04 0.502E-05 0.270E-03
0.327E+02 0.219E+01 -.203E+03 -.367E+02 -.521E+01 0.209E+03 0.406E+01 0.304E+01 -.653E+01 0.663E-05 0.267E-04 0.333E-03
-.905E+02 0.133E+01 -.162E+03 0.986E+02 -.138E+01 0.163E+03 -.818E+01 0.106E+00 -.123E+01 -.413E-04 0.404E-04 0.173E-03
-.621E+02 0.424E+00 -.133E+03 0.697E+02 -.215E+01 0.134E+03 -.781E+01 0.174E+01 -.112E+01 -.152E-03 0.370E-04 0.126E-03
0.284E+02 -.308E+02 -.615E+02 -.294E+02 0.316E+02 0.528E+02 0.757E+00 -.682E+00 0.838E+01 -.874E-04 0.473E-04 0.287E-03
-----------------------------------------------------------------------------------------------
-.143E+03 -.376E+02 0.989E+02 0.430E-12 0.604E-13 -.245E-11 0.143E+03 0.377E+02 -.990E+02 -.417E-03 0.618E-03 0.244E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.037781 0.108020 0.018823
3.63426 1.19171 7.19257 -0.079638 -0.055090 -0.098765
2.91667 0.85139 14.23560 -0.005948 0.020809 0.020696
0.97123 3.85722 3.50329 -0.010823 -0.026864 -0.042003
0.90298 3.70573 10.83359 -0.042301 0.546029 -0.588124
3.41744 3.59745 5.35298 -0.004730 0.013399 -0.096936
3.35470 3.35987 12.55885 -0.003378 -0.009176 -0.018506
1.24822 6.13428 8.94548 -0.105175 -0.195832 0.230037
3.69168 6.06675 7.18110 -0.043048 0.003895 0.026743
3.28967 5.74302 14.49825 0.010663 0.046056 0.100056
1.09875 8.71490 3.43082 -0.001480 -0.013269 -0.056192
0.85291 8.51974 10.85694 0.428904 -0.367163 -0.061980
3.49687 8.47842 5.34982 -0.015191 -0.037582 -0.101078
3.37269 8.15349 12.63415 0.056220 -0.026902 -0.000418
6.08082 1.67149 9.05690 0.025014 -0.039618 -0.245359
8.46497 0.94761 7.21716 0.067710 -0.031750 -0.136209
7.93242 1.20052 14.45642 0.044738 -0.014933 -0.022372
5.80672 3.57953 3.47663 0.042712 -0.014172 -0.029209
5.83939 4.12208 10.79654 -0.268280 0.869890 -0.214149
8.24510 3.37049 5.37307 0.018125 0.064592 -0.100244
8.17312 3.45826 12.55804 0.018390 0.013259 0.040507
6.15272 6.59847 9.01979 -0.059575 -0.095989 0.093684
8.52731 5.87548 7.14392 0.070938 0.016371 0.009051
8.01795 6.37119 15.19558 -0.013691 -0.015349 0.001417
5.87792 8.45681 3.45466 0.041308 -0.007616 -0.018028
5.74215 8.99612 10.84903 0.395612 -0.666162 0.601647
8.34349 8.26946 5.30158 -0.000088 0.008478 -0.123528
8.20713 8.35554 12.75393 0.021072 0.066537 0.002591
9.42746 3.77092 15.24895 0.004788 -0.013300 -0.007296
5.27971 2.07037 15.16247 -0.010934 0.008843 0.001377
5.62016 4.96488 16.19873 0.004347 0.010589 -0.034362
0.68906 0.15158 2.41805 -0.010933 -0.018549 0.025826
0.78567 0.28331 10.26951 -0.076702 -0.054821 0.063232
2.92915 2.34931 6.28508 0.006003 0.001475 0.044850
2.88974 1.80944 12.90723 -0.030066 -0.027149 0.022486
1.49618 2.62137 2.51760 0.004151 0.039806 0.017030
1.51343 2.69829 9.71899 -0.029196 -0.179395 -0.069077
4.06631 4.77389 6.27283 0.022825 -0.068552 -0.002855
3.49978 4.24057 13.93274 0.070707 -0.017383 0.006667
4.52441 3.01355 4.30959 0.029271 -0.022692 0.020356
4.36128 3.65678 11.25752 -0.456856 -0.662320 1.138026
2.16173 4.24702 4.55125 -0.035898 0.019801 0.027650
1.93126 3.97280 12.02491 -0.004382 0.027033 -0.019988
2.59657 0.68791 8.34404 0.014939 -0.006018 -0.000168
1.44187 0.68558 14.90674 0.015264 -0.010526 0.009517
0.12807 1.41329 7.87155 -0.026227 0.021754 -0.003709
8.72137 2.26391 15.44190 0.015227 -0.006183 -0.019920
0.48642 5.07362 2.56712 -0.004926 -0.018588 0.030912
0.68239 5.13945 10.10047 -0.293208 0.164971 -0.478644
2.99592 7.23511 6.28094 -0.012837 0.047333 -0.001402
3.76766 6.70847 13.26051 -0.026552 -0.017042 0.002275
1.60715 7.43449 2.49554 0.003022 0.005283 0.028215
1.39514 7.58721 9.65202 -0.057430 0.132534 -0.040478
4.10124 9.67208 6.28252 0.020889 -0.020000 0.034101
3.64497 9.20256 13.84316 0.010850 0.019624 0.008657
4.63566 7.89038 4.34491 0.010897 0.003996 0.039280
4.27747 8.48321 11.32740 0.180848 -0.035488 -0.054645
2.26703 9.11407 4.49902 -0.012811 0.025440 0.041373
1.82033 8.34876 12.16581 -0.006205 0.048383 0.000636
2.69151 5.62938 8.39388 0.067411 0.018621 -0.067017
0.27148 6.26216 7.65740 -0.016821 0.059937 -0.079966
9.01559 5.23136 15.92897 -0.001918 -0.076369 -0.016464
5.42859 9.62889 2.44543 0.011876 -0.013788 0.018161
5.59987 0.78541 10.34024 0.074668 -0.062914 0.266216
7.95691 1.90265 6.00586 -0.025914 0.018289 0.051270
7.65183 1.98137 13.04203 -0.007899 -0.012826 0.003138
6.33020 2.31104 2.53359 -0.014393 0.025597 0.013772
6.41125 3.16724 9.60722 0.085380 -0.053721 0.208872
8.55761 4.33848 6.64003 -0.013746 -0.087249 -0.026295
9.02233 4.18363 13.72011 0.010721 -0.015383 0.010648
9.49345 3.21236 4.35201 0.045820 -0.033499 0.010856
9.21417 3.18482 11.40914 1.095361 -0.324992 -1.758261
6.97112 3.95283 4.55476 -0.038832 0.012525 0.022389
6.87519 4.25144 12.04995 0.016558 0.001383 0.018532
7.38561 0.95345 8.42688 -0.095673 0.026469 0.093920
6.50104 0.93869 15.22714 0.011940 -0.026140 -0.006241
4.94423 1.81539 7.91366 0.083033 0.015734 0.100999
3.80964 1.46565 15.47966 0.000219 0.002776 0.007189
5.39188 4.76836 2.47371 -0.006087 -0.005554 -0.001828
5.71996 5.64559 10.25988 -0.201209 0.063337 -0.337547
8.04192 6.78240 5.88734 -0.034230 0.038636 0.010686
8.25630 7.01510 13.69480 0.037953 -0.016419 -0.022341
6.37031 7.17392 2.51569 0.012024 0.021303 0.019415
6.31022 8.09821 9.62411 -0.008490 0.139761 -0.027648
8.65981 9.20799 6.59356 0.012058 -0.016794 0.032394
8.64912 9.55296 13.90515 -0.025657 0.011557 -0.018691
9.59077 8.13619 4.28109 0.057969 -0.027311 0.027883
9.11864 8.07752 11.38299 -0.589327 0.554239 1.448388
7.07350 8.86620 4.48648 -0.048556 0.039582 0.007774
6.75294 8.83265 12.16474 -0.001088 -0.000767 -0.002963
7.55532 6.06459 8.42570 -0.028395 -0.004861 0.006505
6.61547 5.54983 15.04260 -0.042834 -0.014542 -0.065095
5.06044 6.64361 7.82687 0.016275 0.025045 -0.035185
4.19719 5.71772 15.89360 -0.060945 0.019531 -0.093222
5.56872 3.32974 16.13232 0.042383 0.059671 -0.020024
5.23417 2.51856 13.57343 -0.031119 -0.014792 -0.075233
8.04558 7.52877 16.35171 -0.034883 -0.008153 -0.008665
1.21022 3.55543 15.75025 -0.015649 -0.008708 0.004992
1.81190 6.31779 14.88036 0.008327 -0.076591 0.022131
6.17382 5.33326 17.69944 0.034315 0.012519 -0.054046
3.85997 6.34648 18.68142 0.088128 0.113795 0.610364
0.99677 1.09538 2.51430 0.003822 -0.014921 -0.014824
1.93781 2.90544 1.70088 0.007984 -0.015028 -0.007904
0.92650 5.96792 2.56807 0.010701 0.010764 -0.013314
2.03831 7.68318 1.66149 0.000930 -0.017150 0.000749
5.76374 0.82128 2.53251 0.003544 -0.014409 -0.029156
6.70644 2.57656 1.67841 0.000060 -0.011482 0.000642
5.76637 5.69054 2.53888 0.013441 0.017409 -0.013039
6.75992 7.42664 1.66255 0.003957 -0.020233 0.002525
5.99555 2.18251 13.05067 0.029620 -0.016347 -0.054292
0.75343 0.12386 14.49668 0.021273 0.011935 0.001720
7.49944 8.32699 16.26521 -0.017941 -0.043133 -0.052071
1.47052 2.61325 15.80593 0.020847 -0.004427 0.009904
1.35389 5.94157 15.65358 0.052534 0.023872 0.058431
7.14010 5.31033 17.81307 -0.021181 0.060604 0.047699
4.81140 6.13819 18.79570 -0.284456 0.012459 0.076593
3.79966 6.41982 17.71857 -0.258599 0.082430 -0.335503
-----------------------------------------------------------------------------------
total drift: 0.029190 0.067793 0.003701
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0318002391 eV
energy without entropy= -847.0433961036 energy(sigma->0) = -847.03566553
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.502 2.118
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.966 0.489 2.078
11 0.627 0.983 0.505 2.115
12 0.619 0.980 0.514 2.113
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
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 2.036
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 0.904 0.443 1.950
29 0.624 0.958 0.475 2.057
30 0.628 0.979 0.496 2.103
31 0.626 0.972 0.492 2.090
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 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.238 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 1.235 2.987 0.006 4.227
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 2.990 0.007 4.238
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 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 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 2.994 0.007 4.243
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 2.995 0.007 4.243
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 1.237 2.997 0.006 4.241
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 2.969 0.008 4.220
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 2.979 0.005 4.214
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.187
87 1.229 3.009 0.004 4.242
88 1.239 2.963 0.006 4.207
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 1.241 2.982 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.238 2.971 0.006 4.214
95 1.233 2.992 0.005 4.231
96 1.244 2.988 0.010 4.242
97 1.243 2.957 0.010 4.210
98 1.245 2.959 0.011 4.215
99 1.243 2.962 0.010 4.215
100 1.241 2.965 0.010 4.217
101 1.250 2.940 0.016 4.205
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 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
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 0.157
115 0.151 0.006 0.000 0.157
116 0.154 0.006 0.000 0.160
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.14 239.35 16.13 363.61
total amount of memory used by VASP MPI-rank0 426146. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12080. 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): 1076.223
User time (sec): 890.954
System time (sec): 185.268
Elapsed time (sec): 1077.121
Maximum memory used (kb): 940184.
Average memory used (kb): N/A
Minor page faults: 310192
Major page faults: 0
Voluntary context switches: 23883