iterations/neb0_image03_iter76_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 01:13:31
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 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 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 0.836 0.539- 57 1.62 51 1.62 55 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 0.839 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 0.655 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 0.858 0.544- 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 1.68
30 0.542 0.212 0.647- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.576 0.509 0.692- 95 1.63 92 1.63 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 0.298 0.185 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 0.436 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 0.148 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 1.68
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 0.689 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 0.374 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 0.856 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 0.537 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- 17 1.64 21 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 0.925 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 0.887 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 0.906 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 0.643- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.678- 31 1.64 10 1.66
95 0.570 0.341 0.689- 30 1.62 31 1.63
96 0.538 0.260 0.580- 110 0.98 30 1.65
97 0.827 0.774 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.544 0.756- 115 0.97 31 1.64
101 0.399 0.653 0.796- 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 0.616 0.224 0.557- 96 0.98
111 0.077 0.013 0.619- 45 0.98
112 0.770 0.855 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.136 0.610 0.667- 99 0.97
115 0.732 0.543 0.760- 100 0.97
116 0.495 0.627 0.802- 101 0.98
117 0.395 0.658 0.754- 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
0.299652830 0.087232360 0.607753690
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344424210 0.344946470 0.536033930
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337412450 0.589709240 0.619042560
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346616150 0.836368800 0.539289270
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814151930 0.123102160 0.617014730
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838730700 0.354723360 0.536034900
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822706880 0.654531500 0.648977030
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842158700 0.857851780 0.544422050
0.967228060 0.387041660 0.650836910
0.541777390 0.212210010 0.647391520
0.575960950 0.508619550 0.692006460
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.297519480 0.185469580 0.551010620
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358535160 0.435750770 0.594607050
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198034450 0.407368190 0.513291040
0.266469850 0.070596270 0.356161400
0.148052110 0.070573880 0.636238760
0.013143400 0.145037230 0.335993460
0.894824020 0.232404760 0.659085820
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387487410 0.688708490 0.566446030
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374381490 0.944317420 0.590866820
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187107720 0.856236080 0.519260010
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925789440 0.537205140 0.679843620
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785375370 0.202848830 0.556554610
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925265750 0.429224880 0.585707130
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705630810 0.436293110 0.514379130
0.757940430 0.097847130 0.359697430
0.667431970 0.096342290 0.650163490
0.507396410 0.186302410 0.337791170
0.391301170 0.149521970 0.660999130
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.846604650 0.719872850 0.584638460
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887323570 0.980152340 0.593644170
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692919870 0.906446880 0.519192260
0.775356140 0.622372230 0.359647080
0.678538290 0.569942500 0.643066990
0.519321740 0.681792840 0.334086530
0.429804260 0.585961750 0.678450320
0.570096600 0.341153950 0.689135770
0.537951620 0.260039630 0.579658930
0.826640910 0.773973400 0.698091150
0.123735850 0.365026150 0.672324450
0.186111540 0.649019650 0.635031640
0.633060690 0.544216080 0.756309440
0.399264430 0.653345470 0.795776540
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
0.615705110 0.224119160 0.557419930
0.077379830 0.012819470 0.618835860
0.769656850 0.855313820 0.694629190
0.150292240 0.268338680 0.674646100
0.136475120 0.609528860 0.667118850
0.732345190 0.542941590 0.760461430
0.494959870 0.627363740 0.801554250
0.394532280 0.657503590 0.754287520
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
0.29965283 0.08723236 0.60775369
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34442421 0.34494647 0.53603393
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33741245 0.58970924 0.61904256
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34661615 0.83636880 0.53928927
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81415193 0.12310216 0.61701473
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83873070 0.35472336 0.53603490
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82270688 0.65453150 0.64897703
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84215870 0.85785178 0.54442205
0.96722806 0.38704166 0.65083691
0.54177739 0.21221001 0.64739152
0.57596095 0.50861955 0.69200646
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29751948 0.18546958 0.55101062
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35853516 0.43575077 0.59460705
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19803445 0.40736819 0.51329104
0.26646985 0.07059627 0.35616140
0.14805211 0.07057388 0.63623876
0.01314340 0.14503723 0.33599346
0.89482402 0.23240476 0.65908582
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38748741 0.68870849 0.56644603
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37438149 0.94431742 0.59086682
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18710772 0.85623608 0.51926001
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92578944 0.53720514 0.67984362
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78537537 0.20284883 0.55655461
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92526575 0.42922488 0.58570713
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70563081 0.43629311 0.51437913
0.75794043 0.09784713 0.35969743
0.66743197 0.09634229 0.65016349
0.50739641 0.18630241 0.33779117
0.39130117 0.14952197 0.66099913
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84660465 0.71987285 0.58463846
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88732357 0.98015234 0.59364417
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69291987 0.90644688 0.51919226
0.77535614 0.62237223 0.35964708
0.67853829 0.56994250 0.64306699
0.51932174 0.68179284 0.33408653
0.42980426 0.58596175 0.67845032
0.57009660 0.34115395 0.68913577
0.53795162 0.26003963 0.57965893
0.82664091 0.77397340 0.69809115
0.12373585 0.36502615 0.67232445
0.18611154 0.64901965 0.63503164
0.63306069 0.54421608 0.75630944
0.39926443 0.65334547 0.79577654
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
0.61570511 0.22411916 0.55741993
0.07737983 0.01281947 0.61883586
0.76965685 0.85531382 0.69462919
0.15029224 0.26833868 0.67464610
0.13647512 0.60952886 0.66711885
0.73234519 0.54294159 0.76046143
0.49495987 0.62736374 0.80155425
0.39453228 0.65750359 0.75428752
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91991306 0.85002003 14.23825897
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35617972 3.36126879 12.55803138
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28785488 5.74631554 14.50273100
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37753868 8.14984523 12.63429644
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93335693 1.19954684 14.45522365
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17286033 3.45653793 12.55805411
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01671910 6.37796439 15.20402619
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20626386 8.35918226 12.75454557
9.42497973 3.77145779 15.24759886
5.27925226 2.06784224 15.16688137
5.61234780 4.95615165 16.21210590
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89912502 1.80727494 12.90890048
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49368133 4.24609494 13.93026369
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92971105 3.96952600 12.02521823
2.59656749 0.68791265 8.34403531
1.44266714 0.68769447 14.90559807
0.12807350 1.41328918 7.87154726
8.71945159 2.26462635 15.44085168
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77580132 6.71099591 13.27051633
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64809304 9.20173112 13.84263878
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82323750 8.34343836 12.16505735
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02118856 5.23469879 15.92715878
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65294893 1.97662391 13.03878331
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01608555 4.18250458 13.72175922
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87589241 4.25137968 12.05070966
7.38561409 0.95345375 8.42687629
6.50367069 0.93879010 15.23182219
4.94423299 1.81539030 7.91366344
3.81296382 1.45698992 15.48567610
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24958662 7.01467141 13.69672276
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64636481 9.55091805 13.90770565
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75203295 8.83270846 12.16347013
7.55531834 6.06459417 8.42569670
6.61189423 5.55370210 15.06556766
5.06043722 6.64360761 7.82687232
4.18815025 5.70979880 15.89451699
5.55520370 3.32431326 16.14485230
5.24197273 2.53390937 13.58006392
8.05505355 7.54184448 16.35465607
1.20572172 3.55693161 15.75100207
1.81353040 6.32425516 14.87731805
6.16874594 5.30301563 17.71857554
3.89056037 6.36640733 18.64319813
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
5.99962762 2.18388881 13.05905575
0.75401383 0.12491702 14.49788850
7.49978264 8.33445156 16.27355038
1.46449568 2.61477797 15.80539294
1.32985724 5.93944426 15.62904694
7.13620588 5.29059659 17.81584703
4.82304736 6.11323304 18.77855647
3.84444879 6.40692538 17.67120665
--------------------------------------------------------------------------------------------------------
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 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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) : 0.4236910E+04 (-0.2386809E+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 = 46278.16086582
-Hartree energ DENC = -76380.69203653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19578140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01787759
eigenvalues EBANDS = -1933.83193075
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.91047394 eV
energy without entropy = 4236.89259635 energy(sigma->0) = 4236.90451475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668279E+04 (-0.4568242E+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 = 46278.16086582
-Hartree energ DENC = -76380.69203653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19578140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02340783
eigenvalues EBANDS = -6602.11641459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.36847966 eV
energy without entropy = -431.39188749 energy(sigma->0) = -431.37628227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118946E+03 (-0.5097026E+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 = 46278.16086582
-Hartree energ DENC = -76380.69203653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19578140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01264497
eigenvalues EBANDS = -7114.00022507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.26305300 eV
energy without entropy = -943.27569797 energy(sigma->0) = -943.26726799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215268E+02 (-0.1210756E+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 = 46278.16086582
-Hartree energ DENC = -76380.69203653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19578140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01251171
eigenvalues EBANDS = -7126.15276789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41572908 eV
energy without entropy = -955.42824079 energy(sigma->0) = -955.41989965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3989931E+00 (-0.3984695E+00)
number of electron 559.9999741 magnetization
augmentation part 51.8855498 magnetization
Broyden mixing:
rms(total) = 0.81263E+01 rms(broyden)= 0.81206E+01
rms(prec ) = 0.84376E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -76380.69203653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19578140
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01247887
eigenvalues EBANDS = -7126.55172817
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.81472220 eV
energy without entropy = -955.82720107 energy(sigma->0) = -955.81888183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080033E+03 (-0.4702075E+02)
number of electron 559.9999788 magnetization
augmentation part 42.2504642 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= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -77682.88048768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11186228
PAW double counting = 45927.70456859 -45531.07143710
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.56553043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.81139171 eV
energy without entropy = -847.82298752 energy(sigma->0) = -847.81525698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4654284E+00 (-0.1448079E+01)
number of electron 559.9999791 magnetization
augmentation part 41.5686020 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -77890.03905643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.29813384
PAW double counting = 65631.73749930 -65234.78623035
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5580.44594229
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34596328 eV
energy without entropy = -847.35755913 energy(sigma->0) = -847.34982856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3359340E+00 (-0.9705432E-01)
number of electron 559.9999790 magnetization
augmentation part 41.7825238 magnetization
Broyden mixing:
rms(total) = 0.59327E+00 rms(broyden)= 0.59325E+00
rms(prec ) = 0.61054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0862 1.0862 2.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -77985.19787895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.24990457
PAW double counting = 75673.75691915 -75276.86524794
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.84335882
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01002931 eV
energy without entropy = -847.02162516 energy(sigma->0) = -847.01389459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4813848E-01 (-0.4066067E-01)
number of electron 559.9999790 magnetization
augmentation part 41.7073451 magnetization
Broyden mixing:
rms(total) = 0.85376E-01 rms(broyden)= 0.85329E-01
rms(prec ) = 0.96023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.5215 1.0371 1.0371 1.3993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78107.54925836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15198889
PAW double counting = 83510.48899051 -83114.17231177
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.77093278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96189083 eV
energy without entropy = -846.97348669 energy(sigma->0) = -846.96575612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6820902E-02 (-0.7468692E-02)
number of electron 559.9999790 magnetization
augmentation part 41.6638227 magnetization
Broyden mixing:
rms(total) = 0.60022E-01 rms(broyden)= 0.59993E-01
rms(prec ) = 0.68159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3804
2.5543 1.6506 1.0258 1.0258 0.6457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78130.30929018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71433869
PAW double counting = 83097.04301957 -82700.69040775
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.61600474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96871173 eV
energy without entropy = -846.98030759 energy(sigma->0) = -846.97257702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6813995E-04 (-0.6863620E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6775518 magnetization
Broyden mixing:
rms(total) = 0.34342E-01 rms(broyden)= 0.34339E-01
rms(prec ) = 0.43076E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.5060 2.2281 1.0360 1.0360 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78140.46179535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81402400
PAW double counting = 82887.62382491 -82491.19075601
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.64371010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96877987 eV
energy without entropy = -846.98037573 energy(sigma->0) = -846.97264516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1504426E-02 (-0.6926838E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6775626 magnetization
Broyden mixing:
rms(total) = 0.11949E-01 rms(broyden)= 0.11937E-01
rms(prec ) = 0.21023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.9428 2.5230 1.1456 1.1456 0.9042 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78156.86112303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95596405
PAW double counting = 82564.26710835 -82167.76893452
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.45293182
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97028430 eV
energy without entropy = -846.98188016 energy(sigma->0) = -846.97414959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3802307E-02 (-0.4583933E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6828763 magnetization
Broyden mixing:
rms(total) = 0.13576E-01 rms(broyden)= 0.13570E-01
rms(prec ) = 0.17660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5014
3.1214 2.5424 1.1284 1.1284 1.1474 1.1474 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78169.22131809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02410311
PAW double counting = 82459.16505245 -82062.61622435
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.21533240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97408660 eV
energy without entropy = -846.98568247 energy(sigma->0) = -846.97795189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4488514E-02 (-0.3047681E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6828215 magnetization
Broyden mixing:
rms(total) = 0.94370E-02 rms(broyden)= 0.94286E-02
rms(prec ) = 0.12237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5739
3.4337 2.4834 2.0173 1.1301 1.1301 0.9047 1.0434 1.0113 1.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78176.36483514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04764352
PAW double counting = 82509.03175775 -82112.48121993
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.10155399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97857512 eV
energy without entropy = -846.99017098 energy(sigma->0) = -846.98244041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4574214E-02 (-0.1066661E-03)
number of electron 559.9999790 magnetization
augmentation part 41.6802983 magnetization
Broyden mixing:
rms(total) = 0.33484E-02 rms(broyden)= 0.33423E-02
rms(prec ) = 0.54391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
4.7630 2.7471 2.4952 1.0886 1.0886 1.0694 1.0694 0.9069 0.9069 0.8779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78183.89872178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08209838
PAW double counting = 82596.17242523 -82199.63022250
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.59836134
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98314933 eV
energy without entropy = -846.99474520 energy(sigma->0) = -846.98701462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2586886E-02 (-0.4502542E-04)
number of electron 559.9999790 magnetization
augmentation part 41.6792039 magnetization
Broyden mixing:
rms(total) = 0.36576E-02 rms(broyden)= 0.36562E-02
rms(prec ) = 0.43572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7220
5.3340 2.8329 2.4710 1.0551 1.0551 1.2733 1.0109 1.0109 1.0973 0.8684
0.9327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78188.47249364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08730958
PAW double counting = 82623.97452242 -82227.43647513
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5292.02823213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98573622 eV
energy without entropy = -846.99733208 energy(sigma->0) = -846.98960151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1131388E-02 (-0.2225184E-04)
number of electron 559.9999790 magnetization
augmentation part 41.6792157 magnetization
Broyden mixing:
rms(total) = 0.25870E-02 rms(broyden)= 0.25852E-02
rms(prec ) = 0.30570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
5.6034 2.8223 2.4547 1.4690 1.0270 1.0270 1.1279 1.1279 1.0456 1.0456
0.8329 0.8329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78189.66937757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08183169
PAW double counting = 82607.66444998 -82211.12733266
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.82607172
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98686760 eV
energy without entropy = -846.99846347 energy(sigma->0) = -846.99073289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6837595E-03 (-0.3189772E-05)
number of electron 559.9999790 magnetization
augmentation part 41.6795340 magnetization
Broyden mixing:
rms(total) = 0.14152E-02 rms(broyden)= 0.14149E-02
rms(prec ) = 0.17953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
6.7141 3.1442 2.4945 2.4945 0.9751 0.9751 1.1755 1.1755 0.8804 1.0037
1.0037 0.9851 0.9851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78190.33244030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07862092
PAW double counting = 82596.62531246 -82200.08836351
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.16031361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98755136 eV
energy without entropy = -846.99914723 energy(sigma->0) = -846.99141665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5695699E-03 (-0.4276590E-05)
number of electron 559.9999790 magnetization
augmentation part 41.6798621 magnetization
Broyden mixing:
rms(total) = 0.67619E-03 rms(broyden)= 0.67529E-03
rms(prec ) = 0.84485E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8546
7.0811 3.4528 2.6207 2.4872 0.9912 0.9912 1.1852 1.1852 1.0172 1.0172
1.1025 1.1025 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78191.07706734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07633739
PAW double counting = 82590.76677306 -82194.23053346
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.41326326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98812093 eV
energy without entropy = -846.99971680 energy(sigma->0) = -846.99198622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.1156717E-03 (-0.3041535E-05)
number of electron 559.9999790 magnetization
augmentation part 41.6795881 magnetization
Broyden mixing:
rms(total) = 0.68225E-03 rms(broyden)= 0.68123E-03
rms(prec ) = 0.76063E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
7.3598 3.6376 2.8223 2.4812 1.2174 1.2174 0.9816 0.9816 1.2642 1.0160
1.0160 0.9089 0.9089 0.7824 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78191.27338971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07886803
PAW double counting = 82592.07763361 -82195.54146365
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.21951756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98823661 eV
energy without entropy = -846.99983247 energy(sigma->0) = -846.99210189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3875801E-04 (-0.3621883E-06)
number of electron 559.9999790 magnetization
augmentation part 41.6797369 magnetization
Broyden mixing:
rms(total) = 0.59279E-03 rms(broyden)= 0.59275E-03
rms(prec ) = 0.63978E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8265
7.3827 3.8187 2.8175 2.4518 1.8037 0.9734 0.9734 1.1771 1.1771 1.0481
1.0481 0.8638 0.8774 0.8774 0.9671 0.9671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78191.33479696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07874659
PAW double counting = 82591.35694468 -82194.81964029
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.15916206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98827536 eV
energy without entropy = -846.99987123 energy(sigma->0) = -846.99214065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1905020E-04 (-0.2084517E-06)
number of electron 559.9999790 magnetization
augmentation part 41.6797754 magnetization
Broyden mixing:
rms(total) = 0.28110E-03 rms(broyden)= 0.28100E-03
rms(prec ) = 0.31584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8949
7.6971 4.6373 2.9478 2.4948 2.2787 0.9920 0.9920 1.1436 1.1436 1.0091
1.0091 1.1138 1.0354 1.0354 0.9871 0.8481 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78191.38017055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07930826
PAW double counting = 82593.83954626 -82197.30172826
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.11488280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98829441 eV
energy without entropy = -846.99989028 energy(sigma->0) = -846.99215970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8887939E-05 (-0.1650372E-06)
number of electron 559.9999790 magnetization
augmentation part 41.6797754 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46278.16086582
-Hartree energ DENC = -78191.44773649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08021658
PAW double counting = 82594.43692589 -82197.89888391
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.04845805
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.98830330 eV
energy without entropy = -846.99989917 energy(sigma->0) = -846.99216859
--------------------------------------------------------------------------------------------------------
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 -90.3493 2 -90.3213 3 -90.2749 4 -89.9534 5 -90.0884
6 -90.2300 7 -90.4516 8 -90.1943 9 -90.2574 10 -90.2326
11 -89.9260 12 -90.4831 13 -90.2173 14 -90.3875 15 -90.4885
16 -90.3037 17 -91.2505 18 -89.9678 19 -90.4398 20 -90.2018
21 -90.5215 22 -90.2697 23 -90.1874 24 -90.7215 25 -89.9472
26 -90.6323 27 -90.1955 28 -91.2371 29 -90.8239 30 -90.7024
31 -90.5470 32 -75.4374 33 -76.3892 34 -76.1667 35 -76.0357
36 -76.4496 37 -76.1532 38 -76.1561 39 -75.9655 40 -76.0653
41 -76.2865 42 -76.0741 43 -75.7380 44 -76.2245 45 -76.3528
46 -76.2276 47 -76.8105 48 -75.4648 49 -75.9973 50 -76.1149
51 -76.2260 52 -76.4170 53 -76.2039 54 -76.1745 55 -76.2282
56 -76.0532 57 -76.3860 58 -76.0543 59 -76.3839 60 -76.1369
61 -76.0858 62 -76.5535 63 -75.4674 64 -76.5521 65 -76.1488
66 -76.9939 67 -76.5032 68 -76.4651 69 -76.1306 70 -76.6676
71 -76.0763 72 -76.4077 73 -76.0611 74 -76.5886 75 -76.3015
76 -76.8389 77 -76.3160 78 -76.4308 79 -75.4907 80 -76.1419
81 -76.1004 82 -76.5711 83 -76.4855 84 -76.2795 85 -76.1762
86 -77.0226 87 -76.0518 88 -76.5717 89 -76.0436 90 -76.5494
91 -76.2010 92 -76.3197 93 -76.2102 94 -76.3945 95 -76.6218
96 -76.6081 97 -76.3867 98 -76.4117 99 -76.0454 100 -76.4208
101 -74.4537 102 -38.9247 103 -40.6558 104 -38.9593 105 -40.6092
106 -38.9393 107 -40.7056 108 -38.9660 109 -40.6852 110 -40.5174
111 -40.3462 112 -40.6370 113 -40.2992 114 -40.1331 115 -40.6481
116 -38.4472 117 -38.5523
E-fermi : -1.0295 XC(G=0): -6.1400 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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250 -3.3095 2.00000
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252 -3.2660 2.00000
253 -3.2535 2.00000
254 -3.2160 2.00000
255 -3.2024 2.00000
256 -3.1836 2.00000
257 -3.1511 2.00000
258 -3.1362 2.00000
259 -3.1120 2.00000
260 -3.0946 2.00000
261 -3.0708 2.00000
262 -3.0517 2.00000
263 -3.0421 2.00000
264 -3.0184 2.00000
265 -3.0079 2.00000
266 -2.9800 2.00000
267 -2.9613 2.00000
268 -2.9064 2.00000
269 -2.8855 2.00000
270 -2.8597 2.00000
271 -2.8241 2.00000
272 -2.7570 2.00000
273 -2.7195 2.00000
274 -2.7037 2.00000
275 -2.6699 2.00000
276 -2.5599 2.00000
277 -2.5041 2.00000
278 -2.4837 2.00000
279 -2.4259 2.00000
280 -1.1978 1.99994
281 2.5171 -0.00000
282 3.1332 -0.00000
283 3.6239 -0.00000
284 4.0517 -0.00000
285 4.3496 0.00000
286 4.4731 0.00000
287 4.5065 0.00000
288 4.5427 0.00000
289 4.6096 0.00000
290 4.8297 0.00000
291 4.8570 0.00000
292 5.1412 0.00000
293 5.1499 0.00000
294 5.1764 0.00000
295 5.2310 0.00000
296 5.2730 0.00000
297 5.3388 0.00000
298 5.3891 0.00000
299 5.4512 0.00000
300 5.5084 0.00000
301 5.6033 0.00000
302 5.6228 0.00000
303 5.7036 0.00000
304 5.7435 0.00000
305 5.8489 0.00000
306 5.9033 0.00000
307 5.9719 0.00000
308 6.0054 0.00000
309 6.0719 0.00000
310 6.1237 0.00000
311 6.1888 0.00000
312 6.2127 0.00000
313 6.2205 0.00000
314 6.2526 0.00000
315 6.3147 0.00000
316 6.3341 0.00000
317 6.3575 0.00000
318 6.4051 0.00000
319 6.4421 0.00000
320 6.4977 0.00000
321 6.5249 0.00000
322 6.5584 0.00000
323 6.5685 0.00000
324 6.6049 0.00000
325 6.6132 0.00000
326 6.6498 0.00000
327 6.6844 0.00000
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331 6.8001 0.00000
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333 6.8466 0.00000
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335 6.8854 0.00000
336 6.9312 0.00000
337 6.9726 0.00000
338 7.0020 0.00000
339 7.0479 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9884 2.00000
3 -21.8346 2.00000
4 -21.7612 2.00000
5 -21.7260 2.00000
6 -21.6416 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
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -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
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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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 0.667 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 57938.22498 57782.63362-69442.88645 -58.48436 451.17598 -208.43864
Hartree 67844.41115 67476.76518-57129.60773 6.95828 477.62695 -138.89699
E(xc) -2611.11642 -2609.79714 -2611.29609 0.68540 -0.13020 -0.48429
Local ************************118667.48952 63.74011 -949.34004 313.29749
n-local -799.90698 -794.60801 -781.22196 -10.72485 -4.39222 0.78869
augment 335.03202 332.19419 329.81931 0.44849 1.71613 2.03832
Kinetic 10528.15579 10481.43311 10444.41774 4.72005 25.77885 28.93252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6441927 -23.8500821 -39.6884630 7.3431202 2.4354408 -2.7628872
in kB -11.9878406 -17.1778222 -28.5852835 5.2888209 1.7541059 -1.9899464
external PRESSURE = -19.2503154 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
-----------------------------------------------------------------------------------------------
0.488E+01 0.114E+02 0.740E+02 -.436E+01 -.105E+02 -.739E+02 -.471E+00 -.790E+00 -.161E-01 -.534E-04 -.111E-03 -.250E-03
0.235E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.767E-01 -.262E+00 -.295E+00 0.150E-04 -.286E-04 0.209E-03
0.452E+02 0.565E+02 -.458E+03 -.450E+02 -.577E+02 0.458E+03 -.172E+00 0.120E+01 0.324E+00 0.700E-04 -.227E-03 0.413E-03
0.243E+01 -.907E+01 0.509E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.259E-04 -.260E-04 0.158E-03
0.180E+02 -.575E+00 -.763E+02 -.151E+02 0.192E+01 0.770E+02 -.294E+01 -.813E+00 -.125E+01 -.876E-04 -.302E-04 -.420E-03
0.816E+01 0.294E+00 0.376E+03 -.798E+01 -.108E+00 -.376E+03 -.184E+00 -.173E+00 0.302E+00 -.221E-04 -.628E-04 0.461E-03
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-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.489E-05 -.494E-04 -.346E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.183E-04 -.404E-04 -.870E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.178E-04 -.195E-04 -.977E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.190E-04 0.711E-04 -.155E-03
-.351E+02 0.366E+02 -.271E+02 0.410E+02 -.393E+02 0.228E+02 -.591E+01 0.270E+01 0.430E+01 0.354E-04 -.551E-04 -.251E-04
0.441E+02 0.549E+02 -.982E+02 -.499E+02 -.596E+02 0.950E+02 0.581E+01 0.466E+01 0.318E+01 -.127E-04 -.903E-04 0.448E-04
0.442E+02 -.785E+02 -.146E+03 -.489E+02 0.853E+02 0.146E+03 0.468E+01 -.687E+01 0.424E+00 -.918E-04 -.418E-04 0.144E-03
-.238E+02 0.754E+02 -.164E+03 0.262E+02 -.832E+02 0.165E+03 -.234E+01 0.781E+01 -.571E+00 0.399E-04 0.197E-04 0.269E-03
0.341E+02 0.276E+01 -.200E+03 -.384E+02 -.588E+01 0.207E+03 0.429E+01 0.313E+01 -.638E+01 0.182E-04 0.360E-04 0.313E-03
-.912E+02 0.607E+00 -.160E+03 0.995E+02 -.567E+00 0.161E+03 -.822E+01 0.259E-01 -.110E+01 -.523E-04 0.445E-04 0.191E-03
-.607E+02 0.381E+01 -.136E+03 0.684E+02 -.596E+01 0.137E+03 -.783E+01 0.215E+01 -.132E+01 -.137E-03 0.367E-04 0.144E-03
0.275E+02 -.294E+02 -.643E+02 -.284E+02 0.299E+02 0.561E+02 0.632E+00 -.405E+00 0.820E+01 -.859E-04 0.526E-04 0.292E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.354E+02 0.997E+02 0.455E-12 0.377E-12 -.711E-14 0.140E+03 0.354E+02 -.998E+02 -.357E-03 0.854E-03 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.040413 0.112477 0.015698
3.63426 1.19171 7.19257 -0.080487 -0.055533 -0.100727
2.91991 0.85002 14.23826 -0.013805 -0.019867 -0.008351
0.97123 3.85722 3.50329 -0.010949 -0.026882 -0.043746
0.90298 3.70573 10.83359 -0.065021 0.534290 -0.617082
3.41744 3.59745 5.35298 -0.004923 0.013303 -0.098989
3.35618 3.36127 12.55803 -0.052257 -0.011074 0.057635
1.24822 6.13428 8.94548 -0.105911 -0.189209 0.229951
3.69168 6.06675 7.18110 -0.044173 0.003935 0.024214
3.28785 5.74632 14.50273 -0.019521 -0.044121 -0.024947
1.09875 8.71490 3.43082 -0.001630 -0.013126 -0.058158
0.85291 8.51974 10.85694 0.482009 -0.389968 -0.021658
3.49687 8.47842 5.34982 -0.015346 -0.037606 -0.103157
3.37754 8.14985 12.63430 -0.042397 0.037410 0.059850
6.08082 1.67149 9.05690 0.023906 -0.043087 -0.247253
8.46497 0.94761 7.21716 0.067827 -0.032268 -0.138818
7.93336 1.19955 14.45522 -0.011728 0.012267 0.029271
5.80672 3.57953 3.47663 0.042784 -0.014331 -0.031317
5.83939 4.12208 10.79654 -0.237286 0.872322 -0.194683
8.24510 3.37049 5.37307 0.018039 0.064928 -0.102266
8.17286 3.45654 12.55805 -0.021446 -0.011755 -0.006060
6.15272 6.59847 9.01979 -0.057089 -0.093041 0.089288
8.52731 5.87548 7.14392 0.071859 0.016385 0.007143
8.01672 6.37796 15.20403 -0.033871 -0.047420 -0.044394
5.87792 8.45681 3.45466 0.041328 -0.007600 -0.020481
5.74215 8.99612 10.84903 0.385290 -0.658016 0.569198
8.34349 8.26946 5.30158 -0.000219 0.008554 -0.125645
8.20626 8.35918 12.75455 0.018805 -0.086829 0.011878
9.42498 3.77146 15.24760 -0.010201 -0.008140 0.040961
5.27925 2.06784 15.16688 0.026320 0.043641 -0.011428
5.61235 4.95615 16.21211 -0.008499 0.085742 -0.072289
0.68906 0.15158 2.41805 -0.010915 -0.018732 0.026479
0.78567 0.28331 10.26951 -0.076576 -0.057480 0.072208
2.92915 2.34931 6.28508 0.006064 0.001070 0.045635
2.89913 1.80727 12.90890 -0.017782 0.033522 0.021333
1.49618 2.62137 2.51760 0.004057 0.040113 0.017496
1.51343 2.69829 9.71899 -0.030505 -0.182728 -0.075481
4.06631 4.77389 6.27283 0.022937 -0.068068 -0.001949
3.49368 4.24609 13.93026 0.082848 -0.077415 -0.007868
4.52441 3.01355 4.30959 0.028684 -0.022705 0.021231
4.36128 3.65678 11.25752 -0.441036 -0.653785 1.116998
2.16173 4.24702 4.55125 -0.035495 0.019743 0.028396
1.92971 3.96953 12.02522 0.028468 0.016511 -0.002000
2.59657 0.68791 8.34404 0.014463 -0.006276 0.000557
1.44267 0.68769 14.90560 0.019807 -0.002194 0.011306
0.12807 1.41329 7.87155 -0.026298 0.021062 -0.002619
8.71945 2.26463 15.44085 0.022056 -0.010231 -0.018789
0.48642 5.07362 2.56712 -0.004900 -0.018849 0.031326
0.68239 5.13945 10.10047 -0.290640 0.162183 -0.474512
2.99592 7.23511 6.28094 -0.012676 0.046716 -0.000553
3.77580 6.71100 13.27052 -0.005260 0.007760 -0.064267
1.60715 7.43449 2.49554 0.002910 0.005345 0.028717
1.39514 7.58721 9.65202 -0.062259 0.129257 -0.052557
4.10124 9.67208 6.28252 0.020950 -0.019430 0.034997
3.64809 9.20173 13.84264 -0.008847 0.027235 0.002089
4.63566 7.89038 4.34491 0.010243 0.003862 0.040238
4.27747 8.48321 11.32740 0.219338 -0.043019 -0.094583
2.26703 9.11407 4.49902 -0.012390 0.025365 0.042228
1.82324 8.34344 12.16506 -0.003110 0.050880 -0.012870
2.69151 5.62938 8.39388 0.068149 0.017778 -0.066294
0.27148 6.26216 7.65740 -0.017503 0.058861 -0.080289
9.02119 5.23470 15.92716 -0.047925 -0.010479 -0.022295
5.42859 9.62889 2.44543 0.011786 -0.013994 0.018999
5.59987 0.78541 10.34024 0.072269 -0.063330 0.264827
7.95691 1.90265 6.00586 -0.025960 0.017774 0.052208
7.65295 1.97662 13.03878 -0.003088 0.006232 0.002519
6.33020 2.31104 2.53359 -0.014592 0.025991 0.014421
6.41125 3.16724 9.60722 0.083481 -0.051219 0.211996
8.55761 4.33848 6.64003 -0.013980 -0.087095 -0.025579
9.01609 4.18250 13.72176 0.029686 0.010215 -0.015148
9.49345 3.21236 4.35201 0.045318 -0.033636 0.011623
9.21417 3.18482 11.40914 1.092804 -0.323728 -1.749588
6.97112 3.95283 4.55476 -0.038431 0.012454 0.023313
6.87589 4.25138 12.05071 -0.011918 -0.002052 -0.013808
7.38561 0.95345 8.42688 -0.096313 0.026995 0.095167
6.50367 0.93879 15.23182 0.000462 -0.006884 -0.051764
4.94423 1.81539 7.91366 0.083864 0.016376 0.102064
3.81296 1.45699 15.48568 -0.023161 0.007641 -0.038593
5.39188 4.76836 2.47371 -0.006306 -0.005854 -0.001296
5.71996 5.64559 10.25988 -0.203204 0.059128 -0.332294
8.04192 6.78240 5.88734 -0.034389 0.038185 0.011543
8.24959 7.01467 13.69672 0.022000 0.023043 -0.009288
6.37031 7.17392 2.51569 0.011810 0.021484 0.020178
6.31022 8.09821 9.62411 -0.009651 0.138168 -0.029102
8.65981 9.20799 6.59356 0.011935 -0.016154 0.033418
8.64636 9.55092 13.90771 0.015343 0.016998 -0.024658
9.59077 8.13619 4.28109 0.057439 -0.027455 0.028703
9.11864 8.07752 11.38299 -0.610459 0.570109 1.488356
7.07350 8.86620 4.48648 -0.048070 0.039526 0.008738
6.75203 8.83271 12.16347 0.021317 0.010739 0.024006
7.55532 6.06459 8.42570 -0.029947 -0.005005 0.007920
6.61189 5.55370 15.06557 0.010378 0.008309 -0.055661
5.06044 6.64361 7.82687 0.016858 0.024700 -0.033612
4.18815 5.70980 15.89452 0.140176 -0.015066 0.080899
5.55520 3.32431 16.14485 0.060893 0.001471 -0.062863
5.24197 2.53391 13.58006 -0.015241 -0.076118 0.003315
8.05505 7.54184 16.35466 -0.044533 -0.063823 -0.022849
1.20572 3.55693 15.75100 0.023398 -0.010168 0.004997
1.81353 6.32426 14.87732 -0.063616 -0.018791 -0.011628
6.16875 5.30302 17.71858 0.025313 0.027896 -0.116583
3.89056 6.36641 18.64320 -0.203550 0.195273 0.337735
0.99677 1.09538 2.51430 0.003707 -0.015048 -0.015156
1.93781 2.90544 1.70088 0.007864 -0.015171 -0.008186
0.92650 5.96792 2.56807 0.010618 0.010902 -0.013582
2.03831 7.68318 1.66149 0.000824 -0.017055 0.000409
5.76374 0.82128 2.53251 0.003461 -0.014503 -0.029540
6.70644 2.57656 1.67841 -0.000003 -0.011602 0.000165
5.76637 5.69054 2.53888 0.013460 0.017648 -0.013383
6.75992 7.42664 1.66255 0.003854 -0.020233 0.001881
5.99963 2.18389 13.05906 -0.004719 0.001593 -0.054448
0.75401 0.12492 14.49789 0.030357 0.005275 -0.001703
7.49978 8.33445 16.27355 -0.018535 -0.044280 -0.051217
1.46450 2.61478 15.80539 0.038938 -0.029153 0.011068
1.32986 5.93944 15.62905 0.048617 0.008357 0.111965
7.13621 5.29060 17.81585 0.032717 0.065367 0.074711
4.82305 6.11323 18.77856 -0.074914 -0.000398 0.113510
3.84445 6.40693 17.67121 -0.265045 0.088720 -0.007072
-----------------------------------------------------------------------------------
total drift: 0.038349 0.069908 0.017969
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9883033021 eV
energy without entropy= -846.9998991672 energy(sigma->0) = -846.99216859
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.472 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.971 0.495 2.089
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.903 0.442 1.947
29 0.625 0.960 0.476 2.061
30 0.629 0.978 0.495 2.101
31 0.625 0.971 0.490 2.087
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 2.977 0.006 4.219
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 2.979 0.005 4.218
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 2.973 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.971 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 2.988 0.006 4.228
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 2.990 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 2.947 0.006 4.195
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 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 2.977 0.005 4.211
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 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.982 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.973 0.006 4.217
95 1.234 2.993 0.005 4.232
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.010 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.965 0.010 4.218
100 1.242 2.965 0.011 4.217
101 1.249 2.941 0.015 4.206
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 0.155 0.006 0.000 0.161
117 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.35 16.13 363.62
total amount of memory used by VASP MPI-rank0 426145. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12079. 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): 1095.282
User time (sec): 906.467
System time (sec): 188.815
Elapsed time (sec): 1096.105
Maximum memory used (kb): 943584.
Average memory used (kb): N/A
Minor page faults: 312642
Major page faults: 0
Voluntary context switches: 23189