iterations/neb0_image03_iter80_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 03:34:14
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 0.590 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 0.346 0.836 0.539- 51 1.62 57 1.62 55 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 0.858 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 0.509 0.692- 92 1.63 95 1.64 100 1.64 94 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 0.689 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 1.63 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 0.926 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- 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 0.569 0.642- 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 0.571 0.341 0.689- 30 1.62 31 1.64
96 0.537 0.259 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 0.649 0.635- 114 0.97 10 1.63
100 0.633 0.547 0.756- 115 0.97 31 1.64
101 0.398 0.652 0.797- 116 0.97 117 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 0.138 0.610 0.668- 99 0.97
115 0.732 0.544 0.760- 100 0.97
116 0.494 0.629 0.802- 101 0.97
117 0.392 0.658 0.755- 101 0.98
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
0.299376720 0.087278280 0.607660380
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344380370 0.344921160 0.536083790
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337579340 0.589519820 0.618891830
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346319750 0.836465590 0.539304290
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814097830 0.123229200 0.617052990
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838748230 0.354859220 0.536028110
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822979180 0.654008450 0.648701790
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842224310 0.857638310 0.544398580
0.967433020 0.386987950 0.650880630
0.541825650 0.212277670 0.647226330
0.576675880 0.509193210 0.691634120
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.296835750 0.185612900 0.550917070
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358840790 0.435354300 0.594636440
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198156040 0.407559530 0.513288340
0.266469850 0.070596270 0.356161400
0.147927400 0.070425330 0.636238000
0.013143400 0.145037230 0.335993460
0.894875970 0.232393950 0.659134240
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387065990 0.688640420 0.566206940
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374130930 0.944348800 0.590864510
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186922950 0.856387070 0.519279340
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925538380 0.536973360 0.679921480
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785335930 0.203228930 0.556653370
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.925740190 0.429333310 0.585646410
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705588760 0.436294420 0.514346640
0.757940430 0.097847130 0.359697430
0.667329410 0.096262800 0.650038550
0.507396410 0.186302410 0.337791170
0.390974770 0.150101650 0.660831350
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.847201470 0.719989100 0.584528080
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887547700 0.980300840 0.593591030
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692954220 0.906422640 0.519207490
0.775356140 0.622372230 0.359647080
0.678878250 0.569472630 0.642300330
0.519321740 0.681792840 0.334086530
0.430300690 0.586491410 0.678376990
0.571097650 0.341361020 0.688739410
0.537322940 0.258968630 0.579420230
0.826013760 0.773108820 0.698047730
0.124072410 0.364953320 0.672278310
0.186278370 0.648702780 0.635216820
0.633055610 0.546810760 0.755664050
0.397727160 0.651513960 0.797188950
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
0.615456980 0.223960530 0.557174080
0.077246320 0.012727150 0.618798990
0.769661770 0.854857620 0.694424350
0.150672770 0.268214410 0.674646570
0.138326160 0.609607150 0.667864140
0.732042360 0.544458700 0.760239810
0.494297170 0.629312160 0.802084430
0.391902480 0.658124260 0.755373940
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
0.29937672 0.08727828 0.60766038
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34438037 0.34492116 0.53608379
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33757934 0.58951982 0.61889183
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34631975 0.83646559 0.53930429
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81409783 0.12322920 0.61705299
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83874823 0.35485922 0.53602811
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82297918 0.65400845 0.64870179
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84222431 0.85763831 0.54439858
0.96743302 0.38698795 0.65088063
0.54182565 0.21227767 0.64722633
0.57667588 0.50919321 0.69163412
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29683575 0.18561290 0.55091707
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35884079 0.43535430 0.59463644
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19815604 0.40755953 0.51328834
0.26646985 0.07059627 0.35616140
0.14792740 0.07042533 0.63623800
0.01314340 0.14503723 0.33599346
0.89487597 0.23239395 0.65913424
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38706599 0.68864042 0.56620694
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37413093 0.94434880 0.59086451
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18692295 0.85638707 0.51927934
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92553838 0.53697336 0.67992148
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78533593 0.20322893 0.55665337
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92574019 0.42933331 0.58564641
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70558876 0.43629442 0.51434664
0.75794043 0.09784713 0.35969743
0.66732941 0.09626280 0.65003855
0.50739641 0.18630241 0.33779117
0.39097477 0.15010165 0.66083135
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84720147 0.71998910 0.58452808
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88754770 0.98030084 0.59359103
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69295422 0.90642264 0.51920749
0.77535614 0.62237223 0.35964708
0.67887825 0.56947263 0.64230033
0.51932174 0.68179284 0.33408653
0.43030069 0.58649141 0.67837699
0.57109765 0.34136102 0.68873941
0.53732294 0.25896863 0.57942023
0.82601376 0.77310882 0.69804773
0.12407241 0.36495332 0.67227831
0.18627837 0.64870278 0.63521682
0.63305561 0.54681076 0.75566405
0.39772716 0.65151396 0.79718895
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
0.61545698 0.22396053 0.55717408
0.07724632 0.01272715 0.61879899
0.76966177 0.85485762 0.69442435
0.15067277 0.26821441 0.67464657
0.13832616 0.60960715 0.66786414
0.73204236 0.54445870 0.76023981
0.49429717 0.62931216 0.80208443
0.39190248 0.65812426 0.75537394
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.91722256 0.85046749 14.23607293
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35575253 3.36102216 12.55919949
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28948111 5.74446977 14.49919975
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37465047 8.15078838 12.63464833
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93282977 1.20078476 14.45611999
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17303115 3.45786179 12.55789503
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01937248 6.37286762 15.19757795
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20690319 8.35710214 12.75399572
9.42697693 3.77093442 15.24862312
5.27972252 2.06850155 15.16301135
5.61931431 4.96174158 16.20338284
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.89246254 1.80867149 12.90670882
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49665949 4.24223161 13.93095223
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.93089586 3.97139048 12.02515498
2.59656749 0.68791265 8.34403531
1.44145192 0.68624695 14.90558027
0.12807350 1.41328918 7.87154726
8.71995781 2.26452101 15.44198605
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77169487 6.71033262 13.26491500
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64565150 9.20203690 13.84258466
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82143704 8.34490965 12.16551021
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01874215 5.23244025 15.92898286
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65256461 1.98032773 13.04109702
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.02070865 4.18356116 13.72033669
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87548267 4.25139244 12.04994849
7.38561409 0.95345375 8.42687629
6.50267132 0.93801553 15.22889514
4.94423299 1.81539030 7.91366344
3.80978327 1.46263851 15.48174540
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.25540223 7.01580419 13.69413681
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64854880 9.55236508 13.90646070
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75236767 8.83247226 12.16382693
7.55531834 6.06459417 8.42569670
6.61520691 5.54912354 15.04760660
5.06043722 6.64360761 7.82687232
4.19298762 5.71495998 15.89279904
5.56495825 3.32633101 16.13556650
5.23584667 2.52347320 13.57447173
8.04894240 7.53341974 16.35363884
1.20900127 3.55622194 15.74992112
1.81515605 6.32116747 14.88165639
6.16869644 5.32829902 17.70345555
3.87558072 6.34856051 18.67628762
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
5.99720976 2.18234307 13.05329605
0.75271286 0.12401742 14.49702472
7.49983058 8.33000620 16.26875146
1.46820369 2.61356704 15.80540396
1.34789437 5.94020714 15.64650736
7.13325501 5.30537980 17.81065499
4.81658980 6.13221907 18.79097736
3.81882317 6.41297339 17.69665895
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1348
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) : 0.4236624E+04 (-0.2386764E+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 = 46307.46551366
-Hartree energ DENC = -76410.48130524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16582635
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01777681
eigenvalues EBANDS = -1933.60371434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.62401365 eV
energy without entropy = 4236.60623684 energy(sigma->0) = 4236.61808805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668022E+04 (-0.4567664E+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 = 46307.46551366
-Hartree energ DENC = -76410.48130524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16582635
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02492424
eigenvalues EBANDS = -6601.63242467
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.39754925 eV
energy without entropy = -431.42247349 energy(sigma->0) = -431.40585733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118584E+03 (-0.5096626E+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 = 46307.46551366
-Hartree energ DENC = -76410.48130524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16582635
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215680
eigenvalues EBANDS = -7113.47810602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.25599804 eV
energy without entropy = -943.26815484 energy(sigma->0) = -943.26005031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1215845E+02 (-0.1211394E+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 = 46307.46551366
-Hartree energ DENC = -76410.48130524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16582635
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01207606
eigenvalues EBANDS = -7125.63647627
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41444904 eV
energy without entropy = -955.42652510 energy(sigma->0) = -955.41847439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3935429E+00 (-0.3930421E+00)
number of electron 559.9999692 magnetization
augmentation part 51.8820965 magnetization
Broyden mixing:
rms(total) = 0.81255E+01 rms(broyden)= 0.81198E+01
rms(prec ) = 0.84368E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -76410.48130524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.16582635
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01205980
eigenvalues EBANDS = -7126.03000293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.80799195 eV
energy without entropy = -955.82005175 energy(sigma->0) = -955.81201189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079699E+03 (-0.4701973E+02)
number of electron 559.9999739 magnetization
augmentation part 42.2460986 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+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 = 46307.46551366
-Hartree energ DENC = -77712.72625806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.07323728
PAW double counting = 45924.82211841 -45528.18424098
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -5776.01722011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.83808298 eV
energy without entropy = -847.84967880 energy(sigma->0) = -847.84194826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4651440E+00 (-0.1442639E+01)
number of electron 559.9999742 magnetization
augmentation part 41.5659481 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
1.2791 1.2791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -77919.97323126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.24862630
PAW double counting = 65620.25506851 -65223.29417027
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5579.80351276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.37293897 eV
energy without entropy = -847.38453483 energy(sigma->0) = -847.37680426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3355206E+00 (-0.9638063E-01)
number of electron 559.9999741 magnetization
augmentation part 41.7789133 magnetization
Broyden mixing:
rms(total) = 0.59272E+00 rms(broyden)= 0.59271E+00
rms(prec ) = 0.60998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
1.0865 1.0865 2.4986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78015.57643393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.21204741
PAW double counting = 75672.28772884 -75275.38679993
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5487.76824124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.03741834 eV
energy without entropy = -847.04901420 energy(sigma->0) = -847.04128363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4723305E-01 (-0.4063471E-01)
number of electron 559.9999742 magnetization
augmentation part 41.7041811 magnetization
Broyden mixing:
rms(total) = 0.85396E-01 rms(broyden)= 0.85349E-01
rms(prec ) = 0.95985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4991
2.5214 1.0373 1.0373 1.4006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78138.19813974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11334828
PAW double counting = 83507.36819249 -83111.04020910
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.42765774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99018529 eV
energy without entropy = -847.00178116 energy(sigma->0) = -846.99405058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6731469E-02 (-0.7375536E-02)
number of electron 559.9999742 magnetization
augmentation part 41.6607684 magnetization
Broyden mixing:
rms(total) = 0.59764E-01 rms(broyden)= 0.59735E-01
rms(prec ) = 0.67896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3825
2.5540 1.6595 1.0270 1.0270 0.6452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78160.93521032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66978241
PAW double counting = 83084.10018159 -82687.73624830
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.28970266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99691676 eV
energy without entropy = -847.00851263 energy(sigma->0) = -847.00078205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6746885E-04 (-0.6762569E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6743916 magnetization
Broyden mixing:
rms(total) = 0.33978E-01 rms(broyden)= 0.33975E-01
rms(prec ) = 0.42717E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4708
2.5057 2.2380 1.0345 1.0345 1.0060 1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78171.24911751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77142809
PAW double counting = 82871.99894595 -82475.55422431
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5338.15829697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99698423 eV
energy without entropy = -847.00858009 energy(sigma->0) = -847.00084952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1519915E-02 (-0.6901168E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6745871 magnetization
Broyden mixing:
rms(total) = 0.11851E-01 rms(broyden)= 0.11839E-01
rms(prec ) = 0.20886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5008
2.9490 2.5228 1.1460 1.1460 0.8997 0.9213 0.9213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78187.71161243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91269717
PAW double counting = 82551.78426324 -82155.27451339
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5321.90361925
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99850415 eV
energy without entropy = -847.01010001 energy(sigma->0) = -847.00236943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3818163E-02 (-0.4530689E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6797975 magnetization
Broyden mixing:
rms(total) = 0.13482E-01 rms(broyden)= 0.13476E-01
rms(prec ) = 0.17546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5031
3.1246 2.5423 1.1374 1.1374 1.1473 1.1473 0.8942 0.8942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78200.10263687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98152467
PAW double counting = 82448.95336405 -82052.39374961
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5309.63510507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00232231 eV
energy without entropy = -847.01391817 energy(sigma->0) = -847.00618760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4434291E-02 (-0.2996526E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6796447 magnetization
Broyden mixing:
rms(total) = 0.93532E-02 rms(broyden)= 0.93448E-02
rms(prec ) = 0.12145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
3.4587 2.4808 2.0581 1.1336 1.1336 0.8981 1.0420 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78207.26824462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00534563
PAW double counting = 82499.89058143 -82103.32960055
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5302.49911901
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00675660 eV
energy without entropy = -847.01835247 energy(sigma->0) = -847.01062189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4594942E-02 (-0.1091998E-03)
number of electron 559.9999742 magnetization
augmentation part 41.6772075 magnetization
Broyden mixing:
rms(total) = 0.33511E-02 rms(broyden)= 0.33450E-02
rms(prec ) = 0.53656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7049
4.7837 2.7559 2.4936 1.0882 1.0882 1.0734 1.0734 0.9068 0.9068 0.8791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78214.99042257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03996171
PAW double counting = 82588.37361866 -82191.82087126
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5294.80791859
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01135154 eV
energy without entropy = -847.02294741 energy(sigma->0) = -847.01521683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2464476E-02 (-0.4306445E-04)
number of electron 559.9999742 magnetization
augmentation part 41.6760902 magnetization
Broyden mixing:
rms(total) = 0.36612E-02 rms(broyden)= 0.36598E-02
rms(prec ) = 0.43514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7187
5.3236 2.8306 2.4698 1.0479 1.0479 1.2612 1.0129 1.0129 1.0957 0.8612
0.9420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78219.39718571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04468862
PAW double counting = 82613.95033945 -82217.40172281
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.40421609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01381602 eV
energy without entropy = -847.02541188 energy(sigma->0) = -847.01768131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1104006E-02 (-0.2130594E-04)
number of electron 559.9999742 magnetization
augmentation part 41.6761761 magnetization
Broyden mixing:
rms(total) = 0.25433E-02 rms(broyden)= 0.25415E-02
rms(prec ) = 0.30201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7076
5.6058 2.8233 2.4535 1.4407 1.0108 1.0108 1.1787 1.1787 1.0489 1.0489
0.8456 0.8456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78220.54625619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03915411
PAW double counting = 82597.40144076 -82200.85349432
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.25004490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01492003 eV
energy without entropy = -847.02651589 energy(sigma->0) = -847.01878531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.7049661E-03 (-0.3093255E-05)
number of electron 559.9999742 magnetization
augmentation part 41.6764642 magnetization
Broyden mixing:
rms(total) = 0.13781E-02 rms(broyden)= 0.13778E-02
rms(prec ) = 0.17599E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8505
6.7374 3.1687 2.4959 2.4959 0.9727 0.9727 1.1766 1.1766 0.8722 1.0208
1.0208 0.9728 0.9728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78221.23295081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03604723
PAW double counting = 82586.61664797 -82190.06901210
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.56063780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01562499 eV
energy without entropy = -847.02722086 energy(sigma->0) = -847.01949028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5606355E-03 (-0.4167232E-05)
number of electron 559.9999742 magnetization
augmentation part 41.6767921 magnetization
Broyden mixing:
rms(total) = 0.68231E-03 rms(broyden)= 0.68147E-03
rms(prec ) = 0.84847E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8556
7.0575 3.4542 2.6216 2.4885 0.9897 0.9897 1.2028 1.2028 1.0203 1.0203
1.0986 1.0986 0.8671 0.8671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78221.97192201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03378507
PAW double counting = 82580.73613512 -82184.18919811
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.81926621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01618563 eV
energy without entropy = -847.02778149 energy(sigma->0) = -847.02005092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2634
total energy-change (2. order) :-0.1145494E-03 (-0.3018810E-05)
number of electron 559.9999742 magnetization
augmentation part 41.6764962 magnetization
Broyden mixing:
rms(total) = 0.66287E-03 rms(broyden)= 0.66182E-03
rms(prec ) = 0.74034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
7.3434 3.6228 2.8277 2.4812 1.2293 1.2293 0.9814 0.9814 1.2432 1.0209
1.0209 0.9101 0.9101 0.7940 0.7940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78222.16261750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03652114
PAW double counting = 82581.95869030 -82185.41180286
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.63137178
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01630018 eV
energy without entropy = -847.02789604 energy(sigma->0) = -847.02016547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3757302E-04 (-0.3674351E-06)
number of electron 559.9999742 magnetization
augmentation part 41.6766562 magnetization
Broyden mixing:
rms(total) = 0.58811E-03 rms(broyden)= 0.58807E-03
rms(prec ) = 0.63453E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8261
7.3739 3.8052 2.8254 2.4517 1.7763 1.1907 1.1907 0.9689 0.9689 1.0499
1.0499 0.8594 0.8823 0.8823 0.9714 0.9714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78222.22378196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03629611
PAW double counting = 82581.25678018 -82184.70872975
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.57118286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01633775 eV
energy without entropy = -847.02793361 energy(sigma->0) = -847.02020304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1846604E-04 (-0.1938637E-06)
number of electron 559.9999742 magnetization
augmentation part 41.6766973 magnetization
Broyden mixing:
rms(total) = 0.28588E-03 rms(broyden)= 0.28580E-03
rms(prec ) = 0.32026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9022
7.7437 4.6838 2.9529 2.4983 2.2765 0.9926 0.9926 1.1769 1.1769 1.0030
1.0030 1.0879 1.0254 1.0254 0.9930 0.8530 0.8530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78222.26773880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03683710
PAW double counting = 82583.68614584 -82187.13760198
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.52827890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01635622 eV
energy without entropy = -847.02795208 energy(sigma->0) = -847.02022150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8585797E-05 (-0.1670213E-06)
number of electron 559.9999742 magnetization
augmentation part 41.6766973 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46307.46551366
-Hartree energ DENC = -78222.33606862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03770730
PAW double counting = 82584.28226500 -82187.73349565
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5287.46105336
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01636480 eV
energy without entropy = -847.02796067 energy(sigma->0) = -847.02023009
--------------------------------------------------------------------------------------------------------
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 -90.3166 3 -90.2722 4 -89.9502 5 -90.0853
6 -90.2261 7 -90.4431 8 -90.1899 9 -90.2527 10 -90.2487
11 -89.9230 12 -90.4789 13 -90.2134 14 -90.3884 15 -90.4828
16 -90.2991 17 -91.2453 18 -89.9647 19 -90.4311 20 -90.1979
21 -90.5191 22 -90.2639 23 -90.1831 24 -90.7224 25 -89.9443
26 -90.6255 27 -90.1918 28 -91.2262 29 -90.8270 30 -90.7034
31 -90.5398 32 -75.4348 33 -76.3832 34 -76.1624 35 -76.0254
36 -76.4467 37 -76.1484 38 -76.1518 39 -75.9878 40 -76.0618
41 -76.2720 42 -76.0705 43 -75.7276 44 -76.2194 45 -76.3466
46 -76.2228 47 -76.8099 48 -75.4619 49 -75.9920 50 -76.1107
51 -76.2396 52 -76.4142 53 -76.2010 54 -76.1702 55 -76.2381
56 -76.0498 57 -76.3731 58 -76.0508 59 -76.3916 60 -76.1319
61 -76.0815 62 -76.5568 63 -75.4649 64 -76.5465 65 -76.1447
66 -76.9912 67 -76.5006 68 -76.4585 69 -76.1264 70 -76.6575
71 -76.0728 72 -76.4033 73 -76.0576 74 -76.5900 75 -76.2964
76 -76.8408 77 -76.3108 78 -76.4231 79 -75.4879 80 -76.1348
81 -76.0963 82 -76.5865 83 -76.4830 84 -76.2736 85 -76.1720
86 -77.0026 87 -76.0485 88 -76.5644 89 -76.0402 90 -76.5409
91 -76.1961 92 -76.3165 93 -76.2049 94 -76.3779 95 -76.6210
96 -76.6125 97 -76.3782 98 -76.4127 99 -76.0559 100 -76.4385
101 -74.4878 102 -38.9220 103 -40.6530 104 -38.9565 105 -40.6066
106 -38.9368 107 -40.7033 108 -38.9632 109 -40.6831 110 -40.5196
111 -40.3359 112 -40.6288 113 -40.2919 114 -40.1381 115 -40.6792
116 -38.5128 117 -38.4630
E-fermi : -1.0481 XC(G=0): -6.1404 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4990 2.00000
2 -21.9121 2.00000
3 -21.8955 2.00000
4 -21.7964 2.00000
5 -21.6781 2.00000
6 -21.6399 2.00000
7 -21.5944 2.00000
8 -21.5025 2.00000
9 -21.4901 2.00000
10 -21.4223 2.00000
11 -21.3919 2.00000
12 -21.3776 2.00000
13 -21.3033 2.00000
14 -21.2788 2.00000
15 -21.1633 2.00000
16 -21.1345 2.00000
17 -21.1096 2.00000
18 -21.1007 2.00000
19 -21.0793 2.00000
20 -21.0414 2.00000
21 -20.9728 2.00000
22 -20.9158 2.00000
23 -20.8846 2.00000
24 -20.8223 2.00000
25 -20.7809 2.00000
26 -20.7703 2.00000
27 -20.6727 2.00000
28 -20.6020 2.00000
29 -20.5767 2.00000
30 -20.5307 2.00000
31 -20.4955 2.00000
32 -20.4367 2.00000
33 -20.4309 2.00000
34 -20.3969 2.00000
35 -20.3764 2.00000
36 -20.3485 2.00000
37 -20.3302 2.00000
38 -20.2932 2.00000
39 -20.2326 2.00000
40 -20.2064 2.00000
41 -20.1552 2.00000
42 -20.1493 2.00000
43 -20.1386 2.00000
44 -20.1098 2.00000
45 -20.0919 2.00000
46 -20.0722 2.00000
47 -20.0274 2.00000
48 -20.0069 2.00000
49 -19.9813 2.00000
50 -19.9788 2.00000
51 -19.9553 2.00000
52 -19.9181 2.00000
53 -19.9004 2.00000
54 -19.8803 2.00000
55 -19.8735 2.00000
56 -19.8242 2.00000
57 -19.8172 2.00000
58 -19.7883 2.00000
59 -19.7764 2.00000
60 -19.7568 2.00000
61 -19.7453 2.00000
62 -19.7299 2.00000
63 -19.6953 2.00000
64 -19.6824 2.00000
65 -19.6619 2.00000
66 -19.6505 2.00000
67 -19.5722 2.00000
68 -19.5423 2.00000
69 -19.5299 2.00000
70 -19.1967 2.00000
71 -11.7474 2.00000
72 -11.3222 2.00000
73 -11.1984 2.00000
74 -11.0078 2.00000
75 -10.9622 2.00000
76 -10.9349 2.00000
77 -10.9126 2.00000
78 -10.7974 2.00000
79 -10.7767 2.00000
80 -10.7598 2.00000
81 -10.5229 2.00000
82 -10.1563 2.00000
83 -10.0078 2.00000
84 -10.0063 2.00000
85 -9.9778 2.00000
86 -9.9703 2.00000
87 -9.9566 2.00000
88 -9.9160 2.00000
89 -9.8824 2.00000
90 -9.7457 2.00000
91 -9.6605 2.00000
92 -9.5531 2.00000
93 -9.1846 2.00000
94 -9.1076 2.00000
95 -8.9944 2.00000
96 -8.9418 2.00000
97 -8.8988 2.00000
98 -8.8627 2.00000
99 -8.8289 2.00000
100 -8.7697 2.00000
101 -8.7307 2.00000
102 -8.6687 2.00000
103 -8.6043 2.00000
104 -8.5514 2.00000
105 -8.5040 2.00000
106 -8.4202 2.00000
107 -8.3575 2.00000
108 -8.2843 2.00000
109 -8.1839 2.00000
110 -8.1609 2.00000
111 -8.1255 2.00000
112 -8.0548 2.00000
113 -8.0286 2.00000
114 -8.0071 2.00000
115 -7.9953 2.00000
116 -7.9813 2.00000
117 -7.9546 2.00000
118 -7.9395 2.00000
119 -7.9039 2.00000
120 -7.8926 2.00000
121 -7.8872 2.00000
122 -7.8650 2.00000
123 -7.8360 2.00000
124 -7.7951 2.00000
125 -7.7461 2.00000
126 -7.7135 2.00000
127 -7.6954 2.00000
128 -7.6608 2.00000
129 -7.6238 2.00000
130 -7.5683 2.00000
131 -7.5549 2.00000
132 -7.4944 2.00000
133 -7.4843 2.00000
134 -7.4740 2.00000
135 -7.4283 2.00000
136 -7.3893 2.00000
137 -7.2833 2.00000
138 -7.2647 2.00000
139 -7.1411 2.00000
140 -7.0527 2.00000
141 -6.9904 2.00000
142 -6.7175 2.00000
143 -6.3115 2.00000
144 -6.0792 2.00000
145 -6.0037 2.00000
146 -5.8538 2.00000
147 -5.7947 2.00000
148 -5.7512 2.00000
149 -5.7151 2.00000
150 -5.6717 2.00000
151 -5.6649 2.00000
152 -5.6416 2.00000
153 -5.5891 2.00000
154 -5.5633 2.00000
155 -5.5229 2.00000
156 -5.4988 2.00000
157 -5.4894 2.00000
158 -5.4653 2.00000
159 -5.4395 2.00000
160 -5.4248 2.00000
161 -5.3983 2.00000
162 -5.3804 2.00000
163 -5.3664 2.00000
164 -5.3411 2.00000
165 -5.2872 2.00000
166 -5.2543 2.00000
167 -5.2262 2.00000
168 -5.2023 2.00000
169 -5.1292 2.00000
170 -5.0882 2.00000
171 -5.0669 2.00000
172 -5.0584 2.00000
173 -5.0409 2.00000
174 -5.0226 2.00000
175 -4.9991 2.00000
176 -4.9633 2.00000
177 -4.9403 2.00000
178 -4.9172 2.00000
179 -4.8954 2.00000
180 -4.8701 2.00000
181 -4.8504 2.00000
182 -4.8468 2.00000
183 -4.8378 2.00000
184 -4.8140 2.00000
185 -4.7616 2.00000
186 -4.7558 2.00000
187 -4.7267 2.00000
188 -4.7212 2.00000
189 -4.7073 2.00000
190 -4.7036 2.00000
191 -4.6654 2.00000
192 -4.6299 2.00000
193 -4.6042 2.00000
194 -4.5996 2.00000
195 -4.5545 2.00000
196 -4.5197 2.00000
197 -4.5139 2.00000
198 -4.4842 2.00000
199 -4.4647 2.00000
200 -4.4569 2.00000
201 -4.4180 2.00000
202 -4.4174 2.00000
203 -4.3619 2.00000
204 -4.3575 2.00000
205 -4.3343 2.00000
206 -4.3178 2.00000
207 -4.3035 2.00000
208 -4.2778 2.00000
209 -4.2683 2.00000
210 -4.2334 2.00000
211 -4.2194 2.00000
212 -4.1745 2.00000
213 -4.1433 2.00000
214 -4.1191 2.00000
215 -4.0872 2.00000
216 -4.0821 2.00000
217 -4.0415 2.00000
218 -4.0033 2.00000
219 -3.9833 2.00000
220 -3.9684 2.00000
221 -3.9265 2.00000
222 -3.9157 2.00000
223 -3.8848 2.00000
224 -3.8777 2.00000
225 -3.8629 2.00000
226 -3.8469 2.00000
227 -3.8348 2.00000
228 -3.8067 2.00000
229 -3.7686 2.00000
230 -3.7537 2.00000
231 -3.7233 2.00000
232 -3.7088 2.00000
233 -3.6978 2.00000
234 -3.6784 2.00000
235 -3.6320 2.00000
236 -3.6188 2.00000
237 -3.5903 2.00000
238 -3.5773 2.00000
239 -3.5681 2.00000
240 -3.5078 2.00000
241 -3.4905 2.00000
242 -3.4839 2.00000
243 -3.4550 2.00000
244 -3.4533 2.00000
245 -3.4095 2.00000
246 -3.4057 2.00000
247 -3.3694 2.00000
248 -3.3517 2.00000
249 -3.3150 2.00000
250 -3.3060 2.00000
251 -3.2763 2.00000
252 -3.2651 2.00000
253 -3.2499 2.00000
254 -3.2128 2.00000
255 -3.1992 2.00000
256 -3.1825 2.00000
257 -3.1488 2.00000
258 -3.1345 2.00000
259 -3.1099 2.00000
260 -3.0912 2.00000
261 -3.0677 2.00000
262 -3.0614 2.00000
263 -3.0425 2.00000
264 -3.0168 2.00000
265 -3.0056 2.00000
266 -2.9774 2.00000
267 -2.9612 2.00000
268 -2.9339 2.00000
269 -2.8867 2.00000
270 -2.8560 2.00000
271 -2.8217 2.00000
272 -2.7601 2.00000
273 -2.7253 2.00000
274 -2.7011 2.00000
275 -2.6663 2.00000
276 -2.5571 2.00000
277 -2.5009 2.00000
278 -2.4760 2.00000
279 -2.4229 2.00000
280 -1.2164 1.99992
281 2.5195 -0.00000
282 3.1360 -0.00000
283 3.6271 -0.00000
284 4.0518 -0.00000
285 4.3539 0.00000
286 4.4748 0.00000
287 4.5080 0.00000
288 4.5403 0.00000
289 4.6133 0.00000
290 4.8306 0.00000
291 4.8546 0.00000
292 5.1433 0.00000
293 5.1512 0.00000
294 5.1801 0.00000
295 5.2338 0.00000
296 5.2762 0.00000
297 5.3414 0.00000
298 5.3896 0.00000
299 5.4507 0.00000
300 5.5056 0.00000
301 5.6041 0.00000
302 5.6258 0.00000
303 5.7011 0.00000
304 5.7439 0.00000
305 5.8524 0.00000
306 5.9065 0.00000
307 5.9755 0.00000
308 6.0021 0.00000
309 6.0711 0.00000
310 6.1243 0.00000
311 6.1910 0.00000
312 6.2147 0.00000
313 6.2196 0.00000
314 6.2586 0.00000
315 6.3188 0.00000
316 6.3359 0.00000
317 6.3566 0.00000
318 6.4058 0.00000
319 6.4442 0.00000
320 6.5005 0.00000
321 6.5267 0.00000
322 6.5577 0.00000
323 6.5683 0.00000
324 6.6048 0.00000
325 6.6174 0.00000
326 6.6527 0.00000
327 6.6815 0.00000
328 6.7326 0.00000
329 6.7557 0.00000
330 6.7956 0.00000
331 6.8002 0.00000
332 6.8267 0.00000
333 6.8484 0.00000
334 6.8758 0.00000
335 6.8844 0.00000
336 6.9332 0.00000
337 6.9738 0.00000
338 7.0009 0.00000
339 7.0452 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4821 2.00000
2 -21.9872 2.00000
3 -21.8292 2.00000
4 -21.7651 2.00000
5 -21.7225 2.00000
6 -21.6342 2.00000
7 -21.5662 2.00000
8 -21.5327 2.00000
9 -21.4516 2.00000
10 -21.4056 2.00000
11 -21.3776 2.00000
12 -21.3375 2.00000
13 -21.3169 2.00000
14 -21.2912 2.00000
15 -21.2659 2.00000
16 -21.2545 2.00000
17 -21.2224 2.00000
18 -21.2005 2.00000
19 -21.0104 2.00000
20 -20.9963 2.00000
21 -20.8854 2.00000
22 -20.8522 2.00000
23 -20.8284 2.00000
24 -20.7852 2.00000
25 -20.7360 2.00000
26 -20.6974 2.00000
27 -20.6784 2.00000
28 -20.6263 2.00000
29 -20.6127 2.00000
30 -20.5695 2.00000
31 -20.4978 2.00000
32 -20.4613 2.00000
33 -20.4427 2.00000
34 -20.4089 2.00000
35 -20.3426 2.00000
36 -20.3259 2.00000
37 -20.2796 2.00000
38 -20.2410 2.00000
39 -20.2339 2.00000
40 -20.2043 2.00000
41 -20.1884 2.00000
42 -20.1647 2.00000
43 -20.1261 2.00000
44 -20.1046 2.00000
45 -20.0623 2.00000
46 -20.0468 2.00000
47 -20.0342 2.00000
48 -20.0155 2.00000
49 -19.9920 2.00000
50 -19.9905 2.00000
51 -19.9576 2.00000
52 -19.9374 2.00000
53 -19.9010 2.00000
54 -19.8900 2.00000
55 -19.8724 2.00000
56 -19.8351 2.00000
57 -19.8257 2.00000
58 -19.7797 2.00000
59 -19.7673 2.00000
60 -19.7567 2.00000
61 -19.7534 2.00000
62 -19.7414 2.00000
63 -19.7316 2.00000
64 -19.7296 2.00000
65 -19.6664 2.00000
66 -19.6466 2.00000
67 -19.5629 2.00000
68 -19.5415 2.00000
69 -19.5296 2.00000
70 -19.1968 2.00000
71 -11.5385 2.00000
72 -11.4114 2.00000
73 -11.2422 2.00000
74 -11.1009 2.00000
75 -11.0107 2.00000
76 -10.9267 2.00000
77 -10.7239 2.00000
78 -10.6825 2.00000
79 -10.6269 2.00000
80 -10.5979 2.00000
81 -10.5854 2.00000
82 -10.5273 2.00000
83 -10.4331 2.00000
84 -10.3791 2.00000
85 -10.0758 2.00000
86 -9.9658 2.00000
87 -9.8936 2.00000
88 -9.8080 2.00000
89 -9.6551 2.00000
90 -9.3646 2.00000
91 -9.3081 2.00000
92 -9.2331 2.00000
93 -9.1954 2.00000
94 -9.1764 2.00000
95 -9.1697 2.00000
96 -9.1337 2.00000
97 -9.1012 2.00000
98 -8.9860 2.00000
99 -8.8259 2.00000
100 -8.7906 2.00000
101 -8.7464 2.00000
102 -8.6818 2.00000
103 -8.6628 2.00000
104 -8.5722 2.00000
105 -8.5026 2.00000
106 -8.3841 2.00000
107 -8.2939 2.00000
108 -8.2754 2.00000
109 -8.1725 2.00000
110 -8.1332 2.00000
111 -8.0955 2.00000
112 -8.0534 2.00000
113 -8.0305 2.00000
114 -8.0210 2.00000
115 -8.0041 2.00000
116 -7.9853 2.00000
117 -7.9392 2.00000
118 -7.9237 2.00000
119 -7.8824 2.00000
120 -7.8650 2.00000
121 -7.8481 2.00000
122 -7.8331 2.00000
123 -7.8016 2.00000
124 -7.7606 2.00000
125 -7.7466 2.00000
126 -7.7394 2.00000
127 -7.7155 2.00000
128 -7.6810 2.00000
129 -7.6615 2.00000
130 -7.6005 2.00000
131 -7.5783 2.00000
132 -7.5233 2.00000
133 -7.4828 2.00000
134 -7.4689 2.00000
135 -7.4389 2.00000
136 -7.4214 2.00000
137 -7.3382 2.00000
138 -7.2032 2.00000
139 -7.1379 2.00000
140 -7.0517 2.00000
141 -6.9794 2.00000
142 -6.7591 2.00000
143 -6.2364 2.00000
144 -6.1003 2.00000
145 -5.9835 2.00000
146 -5.8828 2.00000
147 -5.8035 2.00000
148 -5.7272 2.00000
149 -5.7160 2.00000
150 -5.7054 2.00000
151 -5.6826 2.00000
152 -5.6456 2.00000
153 -5.5946 2.00000
154 -5.5717 2.00000
155 -5.5329 2.00000
156 -5.5017 2.00000
157 -5.4700 2.00000
158 -5.4051 2.00000
159 -5.3837 2.00000
160 -5.3741 2.00000
161 -5.3594 2.00000
162 -5.3427 2.00000
163 -5.3184 2.00000
164 -5.2772 2.00000
165 -5.2632 2.00000
166 -5.2299 2.00000
167 -5.2097 2.00000
168 -5.1930 2.00000
169 -5.1638 2.00000
170 -5.1475 2.00000
171 -5.1388 2.00000
172 -5.0873 2.00000
173 -5.0745 2.00000
174 -5.0673 2.00000
175 -5.0287 2.00000
176 -5.0161 2.00000
177 -4.9930 2.00000
178 -4.9817 2.00000
179 -4.9339 2.00000
180 -4.8965 2.00000
181 -4.8787 2.00000
182 -4.8606 2.00000
183 -4.8365 2.00000
184 -4.7926 2.00000
185 -4.7854 2.00000
186 -4.7552 2.00000
187 -4.7055 2.00000
188 -4.6966 2.00000
189 -4.6774 2.00000
190 -4.6445 2.00000
191 -4.6367 2.00000
192 -4.5960 2.00000
193 -4.5592 2.00000
194 -4.5315 2.00000
195 -4.5304 2.00000
196 -4.5163 2.00000
197 -4.4970 2.00000
198 -4.4925 2.00000
199 -4.4709 2.00000
200 -4.4426 2.00000
201 -4.4104 2.00000
202 -4.3823 2.00000
203 -4.3726 2.00000
204 -4.3613 2.00000
205 -4.3337 2.00000
206 -4.3171 2.00000
207 -4.2905 2.00000
208 -4.2543 2.00000
209 -4.2515 2.00000
210 -4.2367 2.00000
211 -4.1806 2.00000
212 -4.1757 2.00000
213 -4.1563 2.00000
214 -4.1280 2.00000
215 -4.1058 2.00000
216 -4.0873 2.00000
217 -4.0794 2.00000
218 -4.0677 2.00000
219 -3.9872 2.00000
220 -3.9727 2.00000
221 -3.9249 2.00000
222 -3.8925 2.00000
223 -3.8892 2.00000
224 -3.8706 2.00000
225 -3.8560 2.00000
226 -3.8367 2.00000
227 -3.8296 2.00000
228 -3.8268 2.00000
229 -3.8122 2.00000
230 -3.7663 2.00000
231 -3.7513 2.00000
232 -3.7268 2.00000
233 -3.7074 2.00000
234 -3.6919 2.00000
235 -3.6776 2.00000
236 -3.6394 2.00000
237 -3.6155 2.00000
238 -3.5804 2.00000
239 -3.5616 2.00000
240 -3.5474 2.00000
241 -3.5057 2.00000
242 -3.4621 2.00000
243 -3.4557 2.00000
244 -3.4160 2.00000
245 -3.4085 2.00000
246 -3.3633 2.00000
247 -3.3509 2.00000
248 -3.3392 2.00000
249 -3.3024 2.00000
250 -3.2974 2.00000
251 -3.2886 2.00000
252 -3.2698 2.00000
253 -3.2499 2.00000
254 -3.2185 2.00000
255 -3.1958 2.00000
256 -3.1512 2.00000
257 -3.1334 2.00000
258 -3.1119 2.00000
259 -3.1031 2.00000
260 -3.0901 2.00000
261 -3.0799 2.00000
262 -3.0600 2.00000
263 -3.0344 2.00000
264 -3.0021 2.00000
265 -2.9931 2.00000
266 -2.9770 2.00000
267 -2.9607 2.00000
268 -2.9310 2.00000
269 -2.8911 2.00000
270 -2.8904 2.00000
271 -2.8257 2.00000
272 -2.7965 2.00000
273 -2.7416 2.00000
274 -2.6696 2.00000
275 -2.6296 2.00000
276 -2.5830 2.00000
277 -2.5111 2.00000
278 -2.4833 2.00000
279 -2.4634 2.00000
280 -1.2161 1.99933
281 2.7945 -0.00000
282 3.5740 -0.00000
283 3.6659 -0.00000
284 3.7420 -0.00000
285 3.9843 -0.00000
286 4.1877 -0.00000
287 4.3517 0.00000
288 4.7233 0.00000
289 4.7477 0.00000
290 4.7639 0.00000
291 4.8389 0.00000
292 4.8772 0.00000
293 4.9251 0.00000
294 5.1071 0.00000
295 5.1817 0.00000
296 5.3212 0.00000
297 5.3873 0.00000
298 5.4499 0.00000
299 5.5305 0.00000
300 5.6126 0.00000
301 5.6719 0.00000
302 5.7353 0.00000
303 5.7653 0.00000
304 5.7975 0.00000
305 5.8247 0.00000
306 5.9086 0.00000
307 5.9751 0.00000
308 6.0533 0.00000
309 6.0777 0.00000
310 6.1306 0.00000
311 6.1400 0.00000
312 6.1710 0.00000
313 6.2269 0.00000
314 6.2927 0.00000
315 6.3106 0.00000
316 6.3744 0.00000
317 6.3974 0.00000
318 6.4321 0.00000
319 6.5103 0.00000
320 6.5235 0.00000
321 6.5411 0.00000
322 6.5780 0.00000
323 6.6156 0.00000
324 6.6482 0.00000
325 6.6556 0.00000
326 6.6848 0.00000
327 6.7272 0.00000
328 6.7551 0.00000
329 6.7724 0.00000
330 6.8071 0.00000
331 6.8261 0.00000
332 6.8340 0.00000
333 6.8513 0.00000
334 6.8892 0.00000
335 6.9157 0.00000
336 6.9338 0.00000
337 6.9425 0.00000
338 6.9802 0.00000
339 7.0441 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4866 2.00000
2 -21.9292 2.00000
3 -21.8718 2.00000
4 -21.7834 2.00000
5 -21.7483 2.00000
6 -21.5909 2.00000
7 -21.5680 2.00000
8 -21.5166 2.00000
9 -21.4895 2.00000
10 -21.3886 2.00000
11 -21.3800 2.00000
12 -21.3580 2.00000
13 -21.3305 2.00000
14 -21.3012 2.00000
15 -21.2661 2.00000
16 -21.2262 2.00000
17 -21.2027 2.00000
18 -21.1349 2.00000
19 -21.0365 2.00000
20 -20.9992 2.00000
21 -20.9265 2.00000
22 -20.8881 2.00000
23 -20.8143 2.00000
24 -20.7983 2.00000
25 -20.7608 2.00000
26 -20.7133 2.00000
27 -20.6644 2.00000
28 -20.6150 2.00000
29 -20.5855 2.00000
30 -20.5479 2.00000
31 -20.5152 2.00000
32 -20.4907 2.00000
33 -20.4444 2.00000
34 -20.3876 2.00000
35 -20.3608 2.00000
36 -20.2975 2.00000
37 -20.2694 2.00000
38 -20.2590 2.00000
39 -20.2344 2.00000
40 -20.2126 2.00000
41 -20.2096 2.00000
42 -20.1560 2.00000
43 -20.1141 2.00000
44 -20.0808 2.00000
45 -20.0637 2.00000
46 -20.0507 2.00000
47 -20.0247 2.00000
48 -20.0002 2.00000
49 -19.9751 2.00000
50 -19.9691 2.00000
51 -19.9244 2.00000
52 -19.9150 2.00000
53 -19.9003 2.00000
54 -19.8862 2.00000
55 -19.8651 2.00000
56 -19.8611 2.00000
57 -19.8414 2.00000
58 -19.8033 2.00000
59 -19.7958 2.00000
60 -19.7911 2.00000
61 -19.7796 2.00000
62 -19.7598 2.00000
63 -19.6898 2.00000
64 -19.6669 2.00000
65 -19.6463 2.00000
66 -19.6259 2.00000
67 -19.6147 2.00000
68 -19.5878 2.00000
69 -19.5191 2.00000
70 -19.1967 2.00000
71 -11.5713 2.00000
72 -11.4626 2.00000
73 -11.2400 2.00000
74 -11.0719 2.00000
75 -10.9119 2.00000
76 -10.8860 2.00000
77 -10.7903 2.00000
78 -10.6951 2.00000
79 -10.6199 2.00000
80 -10.5442 2.00000
81 -10.5325 2.00000
82 -10.5208 2.00000
83 -10.4961 2.00000
84 -10.4705 2.00000
85 -10.0071 2.00000
86 -9.9451 2.00000
87 -9.9171 2.00000
88 -9.8918 2.00000
89 -9.4733 2.00000
90 -9.3645 2.00000
91 -9.3570 2.00000
92 -9.2967 2.00000
93 -9.2379 2.00000
94 -9.1992 2.00000
95 -9.1425 2.00000
96 -9.1315 2.00000
97 -9.1087 2.00000
98 -8.9237 2.00000
99 -8.9017 2.00000
100 -8.7605 2.00000
101 -8.6318 2.00000
102 -8.5815 2.00000
103 -8.5120 2.00000
104 -8.4767 2.00000
105 -8.4273 2.00000
106 -8.4075 2.00000
107 -8.3944 2.00000
108 -8.3733 2.00000
109 -8.3195 2.00000
110 -8.2571 2.00000
111 -8.1976 2.00000
112 -8.1582 2.00000
113 -8.0886 2.00000
114 -8.0385 2.00000
115 -7.9984 2.00000
116 -7.9626 2.00000
117 -7.9395 2.00000
118 -7.9032 2.00000
119 -7.8670 2.00000
120 -7.8570 2.00000
121 -7.8402 2.00000
122 -7.8041 2.00000
123 -7.7845 2.00000
124 -7.7684 2.00000
125 -7.7448 2.00000
126 -7.7329 2.00000
127 -7.6997 2.00000
128 -7.6630 2.00000
129 -7.6363 2.00000
130 -7.6229 2.00000
131 -7.6036 2.00000
132 -7.5247 2.00000
133 -7.5039 2.00000
134 -7.4813 2.00000
135 -7.3984 2.00000
136 -7.3830 2.00000
137 -7.3600 2.00000
138 -7.2658 2.00000
139 -7.1339 2.00000
140 -7.0529 2.00000
141 -7.0000 2.00000
142 -6.7095 2.00000
143 -6.2670 2.00000
144 -6.0703 2.00000
145 -6.0476 2.00000
146 -5.9000 2.00000
147 -5.8052 2.00000
148 -5.7123 2.00000
149 -5.6697 2.00000
150 -5.6368 2.00000
151 -5.6238 2.00000
152 -5.6085 2.00000
153 -5.5605 2.00000
154 -5.5531 2.00000
155 -5.5314 2.00000
156 -5.5048 2.00000
157 -5.4705 2.00000
158 -5.4400 2.00000
159 -5.4225 2.00000
160 -5.4075 2.00000
161 -5.3790 2.00000
162 -5.3463 2.00000
163 -5.3226 2.00000
164 -5.2779 2.00000
165 -5.2320 2.00000
166 -5.2099 2.00000
167 -5.1958 2.00000
168 -5.1719 2.00000
169 -5.1606 2.00000
170 -5.1238 2.00000
171 -5.1018 2.00000
172 -5.0813 2.00000
173 -5.0584 2.00000
174 -5.0355 2.00000
175 -5.0112 2.00000
176 -4.9876 2.00000
177 -4.9579 2.00000
178 -4.9472 2.00000
179 -4.9297 2.00000
180 -4.8733 2.00000
181 -4.8700 2.00000
182 -4.8303 2.00000
183 -4.8169 2.00000
184 -4.8006 2.00000
185 -4.7798 2.00000
186 -4.7653 2.00000
187 -4.7480 2.00000
188 -4.7429 2.00000
189 -4.7029 2.00000
190 -4.6924 2.00000
191 -4.6600 2.00000
192 -4.6576 2.00000
193 -4.6146 2.00000
194 -4.5912 2.00000
195 -4.5758 2.00000
196 -4.5385 2.00000
197 -4.5171 2.00000
198 -4.4931 2.00000
199 -4.4609 2.00000
200 -4.4237 2.00000
201 -4.3991 2.00000
202 -4.3825 2.00000
203 -4.3567 2.00000
204 -4.3472 2.00000
205 -4.3139 2.00000
206 -4.2902 2.00000
207 -4.2565 2.00000
208 -4.2382 2.00000
209 -4.2187 2.00000
210 -4.1925 2.00000
211 -4.1647 2.00000
212 -4.1461 2.00000
213 -4.1425 2.00000
214 -4.1190 2.00000
215 -4.0927 2.00000
216 -4.0736 2.00000
217 -4.0511 2.00000
218 -4.0295 2.00000
219 -4.0159 2.00000
220 -4.0019 2.00000
221 -3.9963 2.00000
222 -3.9488 2.00000
223 -3.9462 2.00000
224 -3.9383 2.00000
225 -3.9099 2.00000
226 -3.8732 2.00000
227 -3.8493 2.00000
228 -3.8177 2.00000
229 -3.7852 2.00000
230 -3.7441 2.00000
231 -3.7236 2.00000
232 -3.7073 2.00000
233 -3.6975 2.00000
234 -3.6698 2.00000
235 -3.6497 2.00000
236 -3.6204 2.00000
237 -3.6138 2.00000
238 -3.6056 2.00000
239 -3.5376 2.00000
240 -3.4983 2.00000
241 -3.4878 2.00000
242 -3.4687 2.00000
243 -3.4405 2.00000
244 -3.4300 2.00000
245 -3.4207 2.00000
246 -3.3501 2.00000
247 -3.3443 2.00000
248 -3.3409 2.00000
249 -3.3229 2.00000
250 -3.3007 2.00000
251 -3.2727 2.00000
252 -3.2545 2.00000
253 -3.2436 2.00000
254 -3.2214 2.00000
255 -3.2007 2.00000
256 -3.1938 2.00000
257 -3.1661 2.00000
258 -3.1440 2.00000
259 -3.1233 2.00000
260 -3.1065 2.00000
261 -3.0835 2.00000
262 -3.0527 2.00000
263 -3.0391 2.00000
264 -3.0050 2.00000
265 -2.9922 2.00000
266 -2.9579 2.00000
267 -2.9374 2.00000
268 -2.9305 2.00000
269 -2.9149 2.00000
270 -2.8876 2.00000
271 -2.8792 2.00000
272 -2.7759 2.00000
273 -2.7220 2.00000
274 -2.6832 2.00000
275 -2.6194 2.00000
276 -2.6100 2.00000
277 -2.5042 2.00000
278 -2.4776 2.00000
279 -2.4456 2.00000
280 -1.2168 2.00070
281 2.9859 -0.00000
282 3.2922 -0.00000
283 3.6300 -0.00000
284 3.6751 -0.00000
285 4.0666 -0.00000
286 4.0965 -0.00000
287 4.4488 0.00000
288 4.6796 0.00000
289 4.7556 0.00000
290 4.7857 0.00000
291 4.8344 0.00000
292 4.8462 0.00000
293 5.0447 0.00000
294 5.1789 0.00000
295 5.2771 0.00000
296 5.2999 0.00000
297 5.3748 0.00000
298 5.4820 0.00000
299 5.5365 0.00000
300 5.5836 0.00000
301 5.6436 0.00000
302 5.6556 0.00000
303 5.7370 0.00000
304 5.7833 0.00000
305 5.8681 0.00000
306 5.9011 0.00000
307 5.9228 0.00000
308 5.9774 0.00000
309 6.0167 0.00000
310 6.1136 0.00000
311 6.1759 0.00000
312 6.2488 0.00000
313 6.2626 0.00000
314 6.2932 0.00000
315 6.3819 0.00000
316 6.3938 0.00000
317 6.4157 0.00000
318 6.4404 0.00000
319 6.4669 0.00000
320 6.4878 0.00000
321 6.5233 0.00000
322 6.5272 0.00000
323 6.6013 0.00000
324 6.6292 0.00000
325 6.6578 0.00000
326 6.6739 0.00000
327 6.7181 0.00000
328 6.7512 0.00000
329 6.7594 0.00000
330 6.7838 0.00000
331 6.7889 0.00000
332 6.8293 0.00000
333 6.8445 0.00000
334 6.9136 0.00000
335 6.9232 0.00000
336 6.9724 0.00000
337 6.9829 0.00000
338 7.0306 0.00000
339 7.0705 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4707 2.00000
2 -21.9593 2.00000
3 -21.8566 2.00000
4 -21.7557 2.00000
5 -21.6940 2.00000
6 -21.6759 2.00000
7 -21.5820 2.00000
8 -21.5167 2.00000
9 -21.4888 2.00000
10 -21.4547 2.00000
11 -21.4019 2.00000
12 -21.3806 2.00000
13 -21.3180 2.00000
14 -21.3027 2.00000
15 -21.2373 2.00000
16 -21.1917 2.00000
17 -21.1592 2.00000
18 -21.1187 2.00000
19 -21.0904 2.00000
20 -20.9861 2.00000
21 -20.9652 2.00000
22 -20.9286 2.00000
23 -20.8286 2.00000
24 -20.8045 2.00000
25 -20.7394 2.00000
26 -20.6916 2.00000
27 -20.6586 2.00000
28 -20.5918 2.00000
29 -20.5418 2.00000
30 -20.5106 2.00000
31 -20.4823 2.00000
32 -20.4507 2.00000
33 -20.4299 2.00000
34 -20.4007 2.00000
35 -20.3932 2.00000
36 -20.3468 2.00000
37 -20.2722 2.00000
38 -20.2270 2.00000
39 -20.2072 2.00000
40 -20.1569 2.00000
41 -20.1269 2.00000
42 -20.1208 2.00000
43 -20.1025 2.00000
44 -20.0924 2.00000
45 -20.0804 2.00000
46 -20.0702 2.00000
47 -20.0511 2.00000
48 -20.0349 2.00000
49 -19.9988 2.00000
50 -19.9784 2.00000
51 -19.9623 2.00000
52 -19.9393 2.00000
53 -19.9011 2.00000
54 -19.8872 2.00000
55 -19.8691 2.00000
56 -19.8542 2.00000
57 -19.8449 2.00000
58 -19.8072 2.00000
59 -19.8002 2.00000
60 -19.7847 2.00000
61 -19.7633 2.00000
62 -19.7497 2.00000
63 -19.7450 2.00000
64 -19.7282 2.00000
65 -19.6322 2.00000
66 -19.6157 2.00000
67 -19.6098 2.00000
68 -19.5860 2.00000
69 -19.5181 2.00000
70 -19.1968 2.00000
71 -11.4281 2.00000
72 -11.2435 2.00000
73 -11.1840 2.00000
74 -11.1194 2.00000
75 -11.0878 2.00000
76 -10.9097 2.00000
77 -10.8636 2.00000
78 -10.8503 2.00000
79 -10.7793 2.00000
80 -10.7146 2.00000
81 -10.5247 2.00000
82 -10.4420 2.00000
83 -10.3484 2.00000
84 -10.3082 2.00000
85 -10.0341 2.00000
86 -10.0051 2.00000
87 -9.8733 2.00000
88 -9.7440 2.00000
89 -9.5565 2.00000
90 -9.4924 2.00000
91 -9.4674 2.00000
92 -9.2974 2.00000
93 -9.2524 2.00000
94 -9.1497 2.00000
95 -9.1216 2.00000
96 -9.0153 2.00000
97 -8.9373 2.00000
98 -8.8550 2.00000
99 -8.8103 2.00000
100 -8.7834 2.00000
101 -8.7274 2.00000
102 -8.7169 2.00000
103 -8.6671 2.00000
104 -8.5049 2.00000
105 -8.4445 2.00000
106 -8.4227 2.00000
107 -8.3681 2.00000
108 -8.3514 2.00000
109 -8.3202 2.00000
110 -8.2540 2.00000
111 -8.1678 2.00000
112 -8.0979 2.00000
113 -8.0101 2.00000
114 -8.0041 2.00000
115 -7.9802 2.00000
116 -7.9592 2.00000
117 -7.9404 2.00000
118 -7.9269 2.00000
119 -7.8975 2.00000
120 -7.8648 2.00000
121 -7.8372 2.00000
122 -7.8249 2.00000
123 -7.7914 2.00000
124 -7.7825 2.00000
125 -7.7562 2.00000
126 -7.7107 2.00000
127 -7.6947 2.00000
128 -7.6660 2.00000
129 -7.6532 2.00000
130 -7.6291 2.00000
131 -7.6168 2.00000
132 -7.5252 2.00000
133 -7.5118 2.00000
134 -7.4636 2.00000
135 -7.4497 2.00000
136 -7.3986 2.00000
137 -7.3859 2.00000
138 -7.1815 2.00000
139 -7.1572 2.00000
140 -7.0526 2.00000
141 -6.9936 2.00000
142 -6.7579 2.00000
143 -6.1890 2.00000
144 -6.0964 2.00000
145 -5.9883 2.00000
146 -5.8748 2.00000
147 -5.7960 2.00000
148 -5.7724 2.00000
149 -5.6938 2.00000
150 -5.6307 2.00000
151 -5.6165 2.00000
152 -5.5912 2.00000
153 -5.5899 2.00000
154 -5.5428 2.00000
155 -5.5333 2.00000
156 -5.5192 2.00000
157 -5.4669 2.00000
158 -5.4404 2.00000
159 -5.3927 2.00000
160 -5.3559 2.00000
161 -5.3312 2.00000
162 -5.3218 2.00000
163 -5.3117 2.00000
164 -5.2689 2.00000
165 -5.2617 2.00000
166 -5.2464 2.00000
167 -5.2187 2.00000
168 -5.2063 2.00000
169 -5.1895 2.00000
170 -5.1514 2.00000
171 -5.1311 2.00000
172 -5.1018 2.00000
173 -5.0688 2.00000
174 -5.0306 2.00000
175 -5.0165 2.00000
176 -4.9559 2.00000
177 -4.9413 2.00000
178 -4.9293 2.00000
179 -4.8947 2.00000
180 -4.8750 2.00000
181 -4.8665 2.00000
182 -4.8468 2.00000
183 -4.8356 2.00000
184 -4.8213 2.00000
185 -4.7843 2.00000
186 -4.7749 2.00000
187 -4.7560 2.00000
188 -4.7435 2.00000
189 -4.7048 2.00000
190 -4.6770 2.00000
191 -4.6722 2.00000
192 -4.6431 2.00000
193 -4.6090 2.00000
194 -4.5792 2.00000
195 -4.5454 2.00000
196 -4.4930 2.00000
197 -4.4739 2.00000
198 -4.4711 2.00000
199 -4.4306 2.00000
200 -4.4178 2.00000
201 -4.3903 2.00000
202 -4.3753 2.00000
203 -4.3638 2.00000
204 -4.3324 2.00000
205 -4.2943 2.00000
206 -4.2815 2.00000
207 -4.2496 2.00000
208 -4.2288 2.00000
209 -4.2195 2.00000
210 -4.2122 2.00000
211 -4.2044 2.00000
212 -4.1718 2.00000
213 -4.1637 2.00000
214 -4.1565 2.00000
215 -4.1227 2.00000
216 -4.0782 2.00000
217 -4.0555 2.00000
218 -4.0250 2.00000
219 -3.9921 2.00000
220 -3.9801 2.00000
221 -3.9654 2.00000
222 -3.9478 2.00000
223 -3.9236 2.00000
224 -3.9213 2.00000
225 -3.8833 2.00000
226 -3.8726 2.00000
227 -3.8373 2.00000
228 -3.8290 2.00000
229 -3.7935 2.00000
230 -3.7881 2.00000
231 -3.7524 2.00000
232 -3.7365 2.00000
233 -3.7192 2.00000
234 -3.6965 2.00000
235 -3.6794 2.00000
236 -3.6546 2.00000
237 -3.6257 2.00000
238 -3.5922 2.00000
239 -3.5713 2.00000
240 -3.5382 2.00000
241 -3.5302 2.00000
242 -3.5087 2.00000
243 -3.4380 2.00000
244 -3.4063 2.00000
245 -3.4036 2.00000
246 -3.3489 2.00000
247 -3.3362 2.00000
248 -3.3173 2.00000
249 -3.3100 2.00000
250 -3.2666 2.00000
251 -3.2568 2.00000
252 -3.2533 2.00000
253 -3.2160 2.00000
254 -3.2058 2.00000
255 -3.1915 2.00000
256 -3.1632 2.00000
257 -3.1573 2.00000
258 -3.1262 2.00000
259 -3.1231 2.00000
260 -3.0857 2.00000
261 -3.0715 2.00000
262 -3.0482 2.00000
263 -3.0286 2.00000
264 -3.0127 2.00000
265 -2.9962 2.00000
266 -2.9501 2.00000
267 -2.9434 2.00000
268 -2.9383 2.00000
269 -2.9076 2.00000
270 -2.8942 2.00000
271 -2.8871 2.00000
272 -2.8096 2.00000
273 -2.7378 2.00000
274 -2.7288 2.00000
275 -2.5695 2.00000
276 -2.5545 2.00000
277 -2.5334 2.00000
278 -2.5095 2.00000
279 -2.4980 2.00000
280 -1.2165 2.00005
281 3.1945 -0.00000
282 3.5226 -0.00000
283 4.0309 -0.00000
284 4.0601 -0.00000
285 4.0950 -0.00000
286 4.1136 -0.00000
287 4.1653 -0.00000
288 4.2153 -0.00000
289 4.3939 0.00000
290 4.4886 0.00000
291 4.6557 0.00000
292 4.7028 0.00000
293 4.8452 0.00000
294 4.9904 0.00000
295 5.1046 0.00000
296 5.2142 0.00000
297 5.3238 0.00000
298 5.3830 0.00000
299 5.5015 0.00000
300 5.6300 0.00000
301 5.6371 0.00000
302 5.6908 0.00000
303 5.6987 0.00000
304 5.8450 0.00000
305 5.9701 0.00000
306 5.9963 0.00000
307 6.0983 0.00000
308 6.1193 0.00000
309 6.1637 0.00000
310 6.2370 0.00000
311 6.2506 0.00000
312 6.2990 0.00000
313 6.3466 0.00000
314 6.3613 0.00000
315 6.3953 0.00000
316 6.4443 0.00000
317 6.4717 0.00000
318 6.4964 0.00000
319 6.5329 0.00000
320 6.5548 0.00000
321 6.5684 0.00000
322 6.6386 0.00000
323 6.6619 0.00000
324 6.6923 0.00000
325 6.7216 0.00000
326 6.7508 0.00000
327 6.7646 0.00000
328 6.7656 0.00000
329 6.8157 0.00000
330 6.8477 0.00000
331 6.8798 0.00000
332 6.8873 0.00000
333 6.9033 0.00000
334 6.9195 0.00000
335 6.9580 0.00000
336 6.9635 0.00000
337 6.9831 0.00000
338 7.0010 0.00000
339 7.0479 0.00000
--------------------------------------------------------------------------------------------------------
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
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.001 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.001 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.006 7.989 -0.001 0.000 14.910 -0.001 0.000
-0.000 -0.000 -0.001 7.989 -0.000 -0.001 14.910 -0.001
-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
-7.077 3.881 -0.115 -0.013 -0.041 0.046 0.006 0.019
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 0.667 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 57980.67272 57806.59133-69479.98720 -52.50594 451.90190 -212.29808
Hartree 67885.18208 67503.37526-57166.10397 10.89015 478.57101 -143.13046
E(xc) -2611.06866 -2609.76175 -2611.25380 0.69705 -0.14030 -0.47929
Local ************************118740.98437 54.28071 -951.45693 321.77420
n-local -799.87791 -794.51285 -781.02008 -10.72796 -4.29901 0.80205
augment 334.99013 332.21047 329.78573 0.41719 1.72859 2.01730
Kinetic 10527.86570 10481.63476 10443.87379 4.22874 25.84665 28.60366
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5595709 -23.9622111 -40.1239525 7.2799429 2.1519187 -2.7106170
in kB -11.9268924 -17.2585821 -28.8989412 5.2433180 1.5499015 -1.9522992
external PRESSURE = -19.3614719 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
-----------------------------------------------------------------------------------------------
0.490E+01 0.114E+02 0.741E+02 -.439E+01 -.105E+02 -.740E+02 -.470E+00 -.789E+00 -.170E-01 -.516E-04 -.114E-03 -.238E-03
0.235E+01 0.786E+01 0.232E+03 -.250E+01 -.765E+01 -.232E+03 0.764E-01 -.262E+00 -.296E+00 0.859E-05 -.391E-04 0.205E-03
0.448E+02 0.569E+02 -.458E+03 -.447E+02 -.580E+02 0.458E+03 -.124E+00 0.121E+01 0.298E+00 0.597E-04 -.227E-03 0.404E-03
0.243E+01 -.906E+01 0.509E+03 -.276E+01 0.117E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 0.100E-04 -.245E-04 0.144E-03
0.179E+02 -.502E+00 -.764E+02 -.150E+02 0.186E+01 0.770E+02 -.290E+01 -.817E+00 -.120E+01 -.101E-03 -.463E-04 -.423E-03
0.816E+01 0.297E+00 0.376E+03 -.798E+01 -.110E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.326E-04 -.558E-04 0.436E-03
-.609E+01 0.412E+01 -.215E+03 -.460E+00 -.133E+01 0.216E+03 0.652E+01 -.284E+01 -.803E+00 0.415E-04 -.317E-04 -.116E-03
-.445E+00 -.438E-01 0.750E+02 0.319E+00 -.118E+00 -.748E+02 0.204E-01 -.301E-01 0.181E-01 -.127E-04 0.856E-04 -.191E-03
-.305E+00 0.556E+01 0.228E+03 0.166E+00 -.521E+01 -.228E+03 0.958E-01 -.343E+00 -.258E+00 0.124E-04 0.162E-04 0.234E-03
0.267E+02 -.656E+02 -.455E+03 -.290E+02 0.647E+02 0.454E+03 0.230E+01 0.825E+00 0.968E+00 0.300E-04 0.279E-03 0.739E-03
0.323E+01 -.146E+02 0.510E+03 -.346E+01 0.172E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.102E-04 0.199E-03 0.375E-04
0.881E+01 -.932E+00 -.104E+03 -.839E+01 -.200E-01 0.103E+03 0.311E-01 0.571E+00 0.112E+01 -.112E-03 0.508E-04 -.297E-03
0.663E+01 -.220E+01 0.374E+03 -.657E+01 0.218E+01 -.375E+03 -.718E-01 -.211E-01 0.386E+00 -.451E-04 0.940E-04 0.421E-03
0.516E+01 0.236E+02 -.271E+03 -.449E+01 -.220E+02 0.272E+03 -.649E+00 -.159E+01 -.147E+01 0.351E-04 0.213E-04 -.492E-04
-.411E+01 -.148E+01 0.822E+02 0.418E+01 0.103E+01 -.827E+02 -.432E-01 0.411E+00 0.263E+00 0.605E-04 -.102E-03 -.205E-03
-.653E+01 0.637E+01 0.228E+03 0.652E+01 -.609E+01 -.228E+03 0.811E-01 -.305E+00 0.258E+00 -.964E-05 -.208E-04 0.218E-03
-.480E+02 0.872E+02 -.498E+03 0.449E+02 -.835E+02 0.495E+03 0.316E+01 -.371E+01 0.261E+01 -.165E-04 -.157E-03 0.203E-03
-.597E+01 -.427E+01 0.512E+03 0.557E+01 0.708E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 0.547E-05 -.797E-04 0.231E-03
0.122E+01 -.164E+02 -.636E+02 -.195E+01 0.177E+02 0.631E+02 0.471E+00 -.388E+00 0.318E+00 0.106E-03 -.351E-04 -.444E-03
-.127E+01 0.736E+00 0.381E+03 0.131E+01 -.697E+00 -.381E+03 -.191E-01 0.264E-01 -.323E+00 0.245E-04 -.773E-04 0.444E-03
-.121E+02 -.252E+02 -.229E+03 0.148E+02 0.245E+02 0.227E+03 -.267E+01 0.700E+00 0.179E+01 0.119E-04 -.269E-04 -.156E-03
-.258E+01 -.873E+01 0.754E+02 0.240E+01 0.772E+01 -.751E+02 0.123E+00 0.924E+00 -.190E+00 0.412E-04 0.934E-04 -.183E-03
-.264E-01 0.448E+01 0.233E+03 0.414E+00 -.426E+01 -.233E+03 -.316E+00 -.202E+00 0.249E+00 -.245E-04 0.248E-04 0.233E-03
-.414E+02 -.777E+02 -.479E+03 0.370E+02 0.790E+02 0.482E+03 0.437E+01 -.136E+01 -.303E+01 -.416E-04 0.126E-03 0.632E-03
-.671E+01 -.684E+01 0.513E+03 0.618E+01 0.963E+01 -.514E+03 0.571E+00 -.280E+01 0.160E+01 -.611E-05 0.183E-03 0.132E-03
-.386E+01 0.447E+01 -.103E+03 0.273E+01 -.597E+01 0.102E+03 0.151E+01 0.830E+00 0.254E+01 0.913E-04 0.652E-05 -.330E-03
-.266E+01 -.645E+01 0.386E+03 0.245E+01 0.608E+01 -.386E+03 0.211E+00 0.373E+00 -.550E-01 0.262E-04 0.110E-03 0.440E-03
-.202E+02 0.922E+01 -.282E+03 0.182E+02 -.107E+02 0.281E+03 0.201E+01 0.154E+01 0.109E+01 -.369E-04 0.248E-04 -.103E-03
-.280E+02 0.235E+02 -.558E+03 0.315E+02 -.228E+02 0.556E+03 -.354E+01 -.704E+00 0.215E+01 0.280E-04 0.187E-03 0.707E-03
-.155E+01 0.712E+02 -.575E+03 -.533E+00 -.697E+02 0.572E+03 0.206E+01 -.143E+01 0.282E+01 -.586E-04 -.108E-03 0.675E-03
0.192E+02 -.118E+02 -.559E+03 -.167E+02 0.135E+02 0.558E+03 -.262E+01 -.174E+01 0.507E+00 -.106E-03 0.269E-03 0.995E-03
0.767E+02 -.484E+02 0.903E+03 -.966E+02 0.415E+02 -.929E+03 0.198E+02 0.691E+01 0.256E+02 0.653E-04 -.318E-03 -.252E-03
0.511E+02 -.238E+02 -.116E+03 -.616E+02 0.359E+02 0.129E+03 0.104E+02 -.122E+02 -.125E+02 -.263E-03 -.196E-03 -.477E-03
0.108E+03 0.540E+01 0.459E+03 -.132E+03 -.711E+01 -.458E+03 0.240E+02 0.171E+01 -.228E+00 0.348E-05 -.961E-04 0.580E-03
0.915E+02 0.987E+02 -.341E+03 -.101E+03 -.109E+03 0.322E+03 0.990E+01 0.986E+01 0.193E+02 -.623E-04 -.441E-03 0.153E-03
-.377E+02 0.794E+02 0.864E+03 0.312E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.600E-04 -.785E-04 -.484E-03
-.615E+02 -.288E+02 0.713E+02 0.799E+02 0.385E+02 -.803E+02 -.184E+02 -.981E+01 0.893E+01 -.176E-03 -.194E-03 -.565E-03
-.857E+02 0.648E+01 0.448E+03 0.107E+03 -.905E+01 -.448E+03 -.211E+02 0.250E+01 -.542E-01 0.820E-05 -.122E-03 0.625E-03
0.356E+02 -.271E+02 -.620E+03 -.292E+02 0.140E+02 0.635E+03 -.628E+01 0.131E+02 -.152E+02 0.144E-04 0.287E-03 0.637E-03
0.167E+02 0.975E+02 0.709E+03 -.203E+02 -.121E+03 -.714E+03 0.369E+01 0.230E+02 0.439E+01 -.518E-04 -.514E-05 0.588E-03
0.639E+02 -.114E+02 -.902E+02 -.778E+02 0.873E+01 0.747E+02 0.134E+02 0.200E+01 0.166E+02 0.244E-03 -.242E-04 -.803E-03
0.168E+02 -.936E+02 0.642E+03 -.186E+02 0.115E+03 -.637E+03 0.176E+01 -.212E+02 -.441E+01 -.101E-03 -.122E-03 0.512E-03
0.470E+02 -.950E+02 -.327E+03 -.517E+02 0.113E+03 0.343E+03 0.477E+01 -.178E+02 -.161E+02 -.182E-03 -.722E-04 -.507E-03
-.212E+02 0.980E+02 0.160E+03 0.281E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.895E+01 0.101E-04 -.755E-04 -.121E-03
0.756E+02 0.886E+02 -.864E+03 -.787E+02 -.723E+02 0.894E+03 0.308E+01 -.163E+02 -.301E+02 0.218E-03 -.400E-03 0.690E-03
-.255E+02 -.453E+02 0.304E+03 0.320E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.783E-04 -.195E-03 0.114E-03
-.552E+02 0.110E+03 -.959E+03 0.579E+02 -.117E+03 0.982E+03 -.263E+01 0.667E+01 -.229E+02 0.209E-04 0.161E-03 0.757E-03
0.901E+02 -.466E+02 0.893E+03 -.116E+03 0.421E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.245E-03 -.378E-03 0.147E-04
0.723E+02 -.457E+02 -.684E+02 -.876E+02 0.549E+02 0.777E+02 0.150E+02 -.900E+01 -.981E+01 -.111E-03 0.189E-03 -.551E-03
0.103E+03 -.295E+00 0.456E+03 -.127E+03 -.117E+01 -.456E+03 0.241E+02 0.151E+01 -.428E+00 0.354E-04 0.126E-03 0.618E-03
-.654E+02 -.157E+02 -.448E+03 0.832E+02 0.454E+01 0.437E+03 -.179E+02 0.112E+02 0.115E+02 0.588E-04 0.473E-03 0.279E-03
-.456E+02 0.852E+02 0.861E+03 0.398E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.158E+02 0.137E-03 0.350E-03 -.625E-03
-.519E+02 -.413E+02 0.600E+02 0.664E+02 0.518E+02 -.709E+02 -.146E+02 -.103E+02 0.108E+02 -.161E-03 0.188E-03 -.278E-03
-.892E+02 0.392E+01 0.448E+03 0.111E+03 -.565E+01 -.447E+03 -.219E+02 0.171E+01 -.170E+00 -.772E-05 0.512E-04 0.663E-03
-.631E+02 0.769E+02 -.702E+03 0.833E+02 -.845E+02 0.719E+03 -.202E+02 0.761E+01 -.170E+02 -.242E-05 -.174E-03 0.488E-03
0.990E+01 0.948E+02 0.694E+03 -.121E+02 -.118E+03 -.697E+03 0.224E+01 0.232E+02 0.249E+01 -.629E-04 0.286E-03 0.531E-03
0.486E+02 0.302E+02 -.144E+03 -.605E+02 -.336E+02 0.127E+03 0.121E+02 0.333E+01 0.172E+02 0.133E-03 0.719E-04 -.403E-03
0.183E+02 -.985E+02 0.648E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.374E+01 -.142E-03 0.120E-03 0.433E-03
0.568E+02 0.207E+02 -.405E+03 -.687E+02 -.210E+02 0.421E+03 0.119E+02 0.335E+00 -.163E+02 -.115E-03 0.946E-04 -.292E-03
-.356E+02 0.763E+02 0.132E+03 0.450E+02 -.955E+02 -.118E+03 -.933E+01 0.191E+02 -.132E+02 0.306E-04 0.119E-03 -.142E-03
-.413E+02 -.395E+02 0.346E+03 0.521E+02 0.500E+02 -.362E+03 -.109E+02 -.104E+02 0.159E+02 -.468E-04 0.467E-04 0.265E-03
-.104E+03 -.607E+02 -.959E+03 0.114E+03 0.683E+02 0.984E+03 -.100E+02 -.764E+01 -.253E+02 0.123E-03 0.249E-03 0.148E-02
0.683E+02 -.482E+02 0.910E+03 -.897E+02 0.415E+02 -.935E+03 0.214E+02 0.665E+01 0.249E+02 0.542E-04 -.294E-03 -.164E-03
0.527E+02 -.162E+02 -.116E+03 -.658E+02 0.299E+02 0.130E+03 0.132E+02 -.138E+02 -.143E+02 0.260E-03 -.226E-03 -.598E-03
0.600E+02 0.410E+02 0.546E+03 -.762E+02 -.518E+02 -.558E+03 0.162E+02 0.108E+02 0.122E+02 0.863E-04 -.897E-04 0.722E-03
-.218E+02 0.110E+03 -.355E+03 0.116E+02 -.124E+03 0.336E+03 0.102E+02 0.139E+02 0.185E+02 0.221E-03 -.357E-03 -.180E-03
-.579E+02 0.822E+02 0.857E+03 0.546E+02 -.111E+03 -.841E+03 0.332E+01 0.289E+02 -.166E+02 0.256E-03 -.147E-03 -.316E-03
-.790E+02 -.454E+02 0.118E+03 0.970E+02 0.568E+02 -.132E+03 -.180E+02 -.115E+02 0.136E+02 0.654E-04 -.165E-03 -.522E-03
-.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.330E+03 -.715E+01 0.123E+02 -.156E+02 -.135E-04 -.124E-03 0.452E-03
-.862E+02 -.103E+03 -.496E+03 0.969E+02 0.127E+03 0.490E+03 -.106E+02 -.233E+02 0.618E+01 -.147E-03 -.192E-04 0.390E-03
0.104E+00 0.701E+02 0.697E+03 0.323E+00 -.869E+02 -.701E+03 -.382E+00 0.167E+02 0.369E+01 0.679E-04 -.101E-03 0.535E-03
0.749E+01 0.641E+02 -.126E+03 -.119E+02 -.807E+02 0.112E+03 0.554E+01 0.162E+02 0.124E+02 -.262E-03 -.224E-03 -.339E-03
0.541E+01 -.822E+02 0.644E+03 -.823E+01 0.102E+03 -.639E+03 0.278E+01 -.197E+02 -.487E+01 0.401E-04 -.178E-03 0.635E-03
-.878E+01 -.143E+03 -.315E+03 0.117E+01 0.164E+03 0.329E+03 0.762E+01 -.210E+02 -.135E+02 0.238E-03 0.333E-04 -.476E-03
-.313E+02 0.592E+02 0.148E+03 0.365E+02 -.744E+02 -.136E+03 -.527E+01 0.152E+02 -.118E+02 -.242E-04 -.419E-04 0.192E-04
0.150E+02 0.213E+03 -.911E+03 -.208E+02 -.238E+03 0.926E+03 0.588E+01 0.246E+02 -.155E+02 -.136E-03 -.426E-03 0.803E-03
-.146E+02 -.614E+02 0.291E+03 0.180E+02 0.777E+02 -.300E+03 -.332E+01 -.163E+02 0.909E+01 0.831E-04 -.146E-03 0.132E-03
0.747E+02 0.112E+03 -.101E+04 -.882E+02 -.113E+03 0.104E+04 0.135E+02 0.123E+01 -.298E+02 0.887E-04 -.431E-03 0.133E-02
0.702E+02 -.466E+02 0.906E+03 -.924E+02 0.408E+02 -.930E+03 0.222E+02 0.588E+01 0.240E+02 -.491E-04 -.388E-03 0.934E-04
0.471E+02 -.597E+02 -.109E+03 -.582E+02 0.718E+02 0.124E+03 0.109E+02 -.121E+02 -.154E+02 0.253E-03 0.212E-03 -.672E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.598E-04 0.878E-04 0.790E-03
-.388E+02 0.515E+00 -.497E+03 0.439E+02 -.154E+02 0.487E+03 -.507E+01 0.149E+02 0.108E+02 -.152E-03 0.334E-03 0.458E-03
-.555E+02 0.822E+02 0.857E+03 0.511E+02 -.111E+03 -.841E+03 0.441E+01 0.289E+02 -.165E+02 0.141E-03 0.372E-03 -.385E-03
-.600E+02 -.364E+02 0.814E+02 0.751E+02 0.484E+02 -.945E+02 -.151E+02 -.119E+02 0.130E+02 0.614E-05 0.152E-03 -.209E-03
-.509E+02 0.348E+02 0.360E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.174E-04 0.129E-03 0.516E-03
-.105E+03 0.592E+02 -.652E+03 0.123E+03 -.671E+02 0.660E+03 -.181E+02 0.794E+01 -.757E+01 -.828E-04 -.261E-03 0.103E-03
0.461E+01 0.490E+02 0.702E+03 -.466E+01 -.641E+02 -.706E+03 0.117E+00 0.150E+02 0.390E+01 0.818E-04 0.338E-03 0.424E-03
0.433E+02 0.615E+02 -.176E+03 -.568E+02 -.763E+02 0.160E+03 0.129E+02 0.154E+02 0.172E+02 -.546E-04 0.244E-03 -.497E-03
0.109E+01 -.922E+02 0.656E+03 -.327E+01 0.113E+03 -.652E+03 0.213E+01 -.205E+02 -.387E+01 0.694E-04 0.146E-03 0.504E-03
0.257E+02 0.179E+02 -.391E+03 -.362E+02 -.119E+02 0.403E+03 0.105E+02 -.607E+01 -.123E+02 0.122E-03 -.121E-04 -.277E-03
-.361E+02 0.226E+02 0.128E+03 0.459E+02 -.300E+02 -.114E+03 -.978E+01 0.743E+01 -.144E+02 -.875E-04 0.119E-03 -.424E-05
0.378E+02 -.825E+02 -.605E+03 -.463E+02 0.787E+02 0.579E+03 0.851E+01 0.379E+01 0.258E+02 0.832E-04 0.551E-03 0.120E-02
-.230E+02 -.529E+02 0.302E+03 0.286E+02 0.660E+02 -.314E+03 -.562E+01 -.131E+02 0.114E+02 0.663E-04 0.943E-04 0.283E-03
0.923E+02 -.144E+03 -.862E+03 -.104E+03 0.158E+03 0.880E+03 0.113E+02 -.136E+02 -.179E+02 -.182E-03 0.542E-03 0.158E-02
-.182E+01 0.978E+02 -.966E+03 0.659E+01 -.103E+03 0.986E+03 -.471E+01 0.568E+01 -.200E+02 -.121E-03 0.691E-04 0.153E-02
0.602E+01 0.183E+02 -.476E+03 -.291E+02 0.101E+01 0.468E+03 0.230E+02 -.194E+02 0.800E+01 0.150E-03 -.279E-03 0.367E-03
-.732E+02 -.165E+03 -.949E+03 0.969E+02 0.156E+03 0.977E+03 -.237E+02 0.912E+01 -.285E+02 -.295E-03 -.306E-03 0.785E-03
-.918E+02 0.888E+01 -.926E+03 0.114E+03 0.220E+02 0.935E+03 -.223E+02 -.310E+02 -.933E+01 -.973E-04 0.219E-03 0.177E-02
0.993E+02 -.160E+03 -.740E+03 -.111E+03 0.188E+03 0.717E+03 0.120E+02 -.274E+02 0.226E+02 0.127E-03 0.313E-03 0.142E-02
-.416E+02 -.263E+02 -.930E+03 0.151E+02 0.339E+02 0.956E+03 0.265E+02 -.758E+01 -.257E+02 -.151E-03 0.214E-03 0.140E-02
0.133E+03 -.859E+02 -.714E+03 -.167E+03 0.916E+02 0.746E+03 0.341E+02 -.548E+01 -.325E+02 -.640E-03 0.185E-03 0.100E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.110E-04 -.652E-04 -.498E-04
-.436E+02 -.176E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.661E-05 -.169E-04 -.144E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.104E-04 -.291E-04 -.340E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.243E-04 0.570E-04 -.216E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.561E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.473E-05 -.431E-04 -.316E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.220E+03 -.327E+01 -.211E+01 0.739E+01 0.881E-05 -.444E-04 -.667E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.178E-04 -.104E-04 -.951E-05
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.972E-05 0.651E-04 -.136E-03
-.355E+02 0.361E+02 -.269E+02 0.415E+02 -.387E+02 0.226E+02 -.595E+01 0.264E+01 0.431E+01 0.238E-04 -.513E-04 -.121E-04
0.441E+02 0.549E+02 -.983E+02 -.498E+02 -.595E+02 0.951E+02 0.580E+01 0.465E+01 0.318E+01 -.202E-04 -.931E-04 0.460E-04
0.437E+02 -.789E+02 -.146E+03 -.483E+02 0.858E+02 0.146E+03 0.463E+01 -.690E+01 0.455E+00 -.901E-04 -.380E-04 0.135E-03
-.237E+02 0.752E+02 -.164E+03 0.261E+02 -.830E+02 0.165E+03 -.234E+01 0.779E+01 -.578E+00 0.374E-04 0.407E-05 0.271E-03
0.333E+02 0.254E+01 -.202E+03 -.374E+02 -.560E+01 0.209E+03 0.415E+01 0.309E+01 -.647E+01 0.576E-05 0.269E-04 0.335E-03
-.910E+02 0.136E+01 -.161E+03 0.994E+02 -.140E+01 0.163E+03 -.826E+01 0.109E+00 -.119E+01 -.407E-04 0.417E-04 0.178E-03
-.625E+02 0.123E+01 -.133E+03 0.706E+02 -.316E+01 0.135E+03 -.803E+01 0.188E+01 -.115E+01 -.150E-03 0.382E-04 0.132E-03
0.281E+02 -.304E+02 -.643E+02 -.291E+02 0.310E+02 0.568E+02 0.689E+00 -.568E+00 0.791E+01 -.867E-04 0.496E-04 0.289E-03
-----------------------------------------------------------------------------------------------
-.142E+03 -.369E+02 0.100E+03 0.000E+00 0.462E-13 0.231E-11 0.142E+03 0.369E+02 -.100E+03 -.370E-03 0.576E-03 0.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.040357 0.111452 0.017440
3.63426 1.19171 7.19257 -0.080085 -0.055310 -0.099127
2.91722 0.85047 14.23607 -0.007092 0.025374 -0.006231
0.97123 3.85722 3.50329 -0.010844 -0.026845 -0.042505
0.90298 3.70573 10.83359 -0.039127 0.541741 -0.591762
3.41744 3.59745 5.35298 -0.004838 0.013315 -0.097503
3.35575 3.36102 12.55920 -0.035272 -0.055458 -0.042062
1.24822 6.13428 8.94548 -0.105216 -0.192214 0.230058
3.69168 6.06675 7.18110 -0.043566 0.003931 0.025980
3.28948 5.74447 14.49920 0.011691 -0.012941 0.056092
1.09875 8.71490 3.43082 -0.001496 -0.013310 -0.056747
0.85291 8.51974 10.85694 0.452808 -0.380988 -0.044639
3.49687 8.47842 5.34982 -0.015264 -0.037599 -0.101628
3.37465 8.15079 12.63465 0.011357 0.056557 -0.020498
6.08082 1.67149 9.05690 0.023724 -0.041404 -0.246065
8.46497 0.94761 7.21716 0.067677 -0.032035 -0.137264
7.93283 1.20078 14.45612 0.036813 -0.027604 -0.013167
5.80672 3.57953 3.47663 0.042613 -0.014148 -0.029870
5.83939 4.12208 10.79654 -0.263555 0.869510 -0.214478
8.24510 3.37049 5.37307 0.018054 0.064722 -0.100915
8.17303 3.45786 12.55790 0.013695 0.017449 0.023487
6.15272 6.59847 9.01979 -0.058725 -0.093362 0.091723
8.52731 5.87548 7.14392 0.071434 0.016423 0.008362
8.01937 6.37287 15.19758 -0.056961 0.005482 0.000185
5.87792 8.45681 3.45466 0.041229 -0.007683 -0.018786
5.74215 8.99612 10.84903 0.381780 -0.663626 0.581659
8.34349 8.26946 5.30158 -0.000180 0.008461 -0.124199
8.20690 8.35710 12.75400 0.019402 0.035868 -0.011347
9.42698 3.77093 15.24862 -0.009390 -0.008120 -0.010116
5.27972 2.06850 15.16301 -0.027284 0.009710 -0.004494
5.61931 4.96174 16.20338 -0.106042 0.020329 -0.161143
0.68906 0.15158 2.41805 -0.010995 -0.018586 0.025930
0.78567 0.28331 10.26951 -0.076033 -0.057925 0.069861
2.92915 2.34931 6.28508 0.005992 0.001381 0.044967
2.89246 1.80867 12.90671 -0.020780 -0.013075 0.044311
1.49618 2.62137 2.51760 0.004057 0.039853 0.017103
1.51343 2.69829 9.71899 -0.030942 -0.181087 -0.072421
4.06631 4.77389 6.27283 0.022843 -0.068434 -0.002641
3.49666 4.24223 13.93095 0.084568 0.005675 0.046427
4.52441 3.01355 4.30959 0.029091 -0.022722 0.020552
4.36128 3.65678 11.25752 -0.446955 -0.654380 1.130325
2.16173 4.24702 4.55125 -0.035855 0.019768 0.027797
1.93090 3.97139 12.02515 -0.002549 0.028906 -0.023472
2.59657 0.68791 8.34404 0.014504 -0.006222 -0.000063
1.44145 0.68625 14.90558 0.016790 -0.005586 0.014261
0.12807 1.41329 7.87155 -0.026455 0.021212 -0.003179
8.71996 2.26452 15.44199 0.027825 0.004409 -0.014939
0.48642 5.07362 2.56712 -0.004986 -0.018699 0.030987
0.68239 5.13945 10.10047 -0.292776 0.163699 -0.476515
2.99592 7.23511 6.28094 -0.012801 0.047120 -0.001224
3.77169 6.71033 13.26492 -0.008428 -0.053886 -0.016675
1.60715 7.43449 2.49554 0.002906 0.005306 0.028340
1.39514 7.58721 9.65202 -0.060007 0.131041 -0.047400
4.10124 9.67208 6.28252 0.020887 -0.019859 0.034268
3.64565 9.20204 13.84258 0.004628 0.022577 0.011118
4.63566 7.89038 4.34491 0.010688 0.003946 0.039505
4.27747 8.48321 11.32740 0.187400 -0.043674 -0.058323
2.26703 9.11407 4.49902 -0.012772 0.025415 0.041541
1.82144 8.34491 12.16551 -0.003382 0.050396 -0.004598
2.69151 5.62938 8.39388 0.067685 0.018217 -0.066812
0.27148 6.26216 7.65740 -0.017343 0.059340 -0.080291
9.01874 5.23244 15.92898 -0.025196 -0.048956 -0.024558
5.42859 9.62889 2.44543 0.011829 -0.013825 0.018355
5.59987 0.78541 10.34024 0.074544 -0.062165 0.265339
7.95691 1.90265 6.00586 -0.025950 0.018096 0.051572
7.65256 1.98033 13.04110 -0.014949 -0.017638 0.007998
6.33020 2.31104 2.53359 -0.014456 0.025659 0.013894
6.41125 3.16724 9.60722 0.085044 -0.052663 0.210162
8.55761 4.33848 6.64003 -0.013905 -0.087275 -0.026108
9.02071 4.18356 13.72034 0.017580 -0.008992 0.019428
9.49345 3.21236 4.35201 0.045615 -0.033568 0.011046
9.21417 3.18482 11.40914 1.093635 -0.325237 -1.756118
6.97112 3.95283 4.55476 -0.038722 0.012470 0.022634
6.87548 4.25139 12.04995 0.008865 0.001873 0.013348
7.38561 0.95345 8.42688 -0.095752 0.026712 0.094370
6.50267 0.93802 15.22890 -0.012679 -0.013166 -0.027486
4.94423 1.81539 7.91366 0.083450 0.016005 0.101285
3.80978 1.46264 15.48175 0.018157 0.009816 -0.020741
5.39188 4.76836 2.47371 -0.006148 -0.005707 -0.001661
5.71996 5.64559 10.25988 -0.201800 0.061989 -0.335139
8.04192 6.78240 5.88734 -0.034337 0.038476 0.010913
8.25540 7.01580 13.69414 0.027001 -0.041690 0.030669
6.37031 7.17392 2.51569 0.011950 0.021359 0.019630
6.31022 8.09821 9.62411 -0.008507 0.138276 -0.029796
8.65981 9.20799 6.59356 0.011970 -0.016562 0.032709
8.64855 9.55237 13.90646 -0.019760 0.022500 -0.024582
9.59077 8.13619 4.28109 0.057760 -0.027359 0.028083
9.11864 8.07752 11.38299 -0.595733 0.564533 1.457645
7.07350 8.86620 4.48648 -0.048425 0.039564 0.008027
6.75237 8.83247 12.16383 0.023291 0.002982 0.023452
7.55532 6.06459 8.42570 -0.028997 -0.005147 0.007097
6.61521 5.54912 15.04761 -0.002694 0.007349 -0.030948
5.06044 6.64361 7.82687 0.016450 0.024685 -0.034658
4.19299 5.71496 15.89280 0.097822 -0.022970 0.009025
5.56496 3.32633 16.13557 0.059435 0.101686 -0.011818
5.23585 2.52347 13.57447 0.001277 -0.052136 -0.041248
8.04894 7.53342 16.35364 -0.040498 -0.064706 -0.051286
1.20900 3.55622 15.74992 0.006441 -0.030250 0.009032
1.81516 6.32117 14.88166 -0.055078 -0.048199 0.007786
6.16870 5.32830 17.70346 -0.015696 0.012012 -0.048928
3.87558 6.34856 18.67629 -0.359695 0.258105 -0.172296
0.99677 1.09538 2.51430 0.003760 -0.014971 -0.014939
1.93781 2.90544 1.70088 0.007941 -0.015062 -0.008018
0.92650 5.96792 2.56807 0.010656 0.010799 -0.013431
2.03831 7.68318 1.66149 0.000903 -0.017167 0.000589
5.76374 0.82128 2.53251 0.003465 -0.014476 -0.029289
6.70644 2.57656 1.67841 -0.000026 -0.011513 0.000504
5.76637 5.69054 2.53888 0.013390 0.017462 -0.013196
6.75992 7.42664 1.66255 0.003844 -0.020263 0.002289
5.99721 2.18234 13.05330 0.000718 -0.000689 -0.050541
0.75271 0.12402 14.49702 0.022901 0.007696 -0.001852
7.49983 8.33001 16.26875 -0.015861 -0.050316 -0.056037
1.46820 2.61357 15.80540 0.027819 0.000074 0.009463
1.34789 5.94021 15.64651 0.052959 0.019775 0.075503
7.13326 5.30538 17.81065 0.111016 0.063564 0.089516
4.81659 6.13222 18.79098 0.092092 -0.062183 0.144300
3.81882 6.41297 17.69666 -0.233217 0.039527 0.409832
-----------------------------------------------------------------------------------
total drift: 0.036526 0.070385 0.011919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -847.0163648019 eV
energy without entropy= -847.0279606662 energy(sigma->0) = -847.02023009
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.473 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.492 2.084
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.120
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 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 2.225
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 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.904 0.443 1.949
29 0.625 0.959 0.475 2.058
30 0.628 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 4.244
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 4.221
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 2.988 0.006 4.229
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 4.228
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 4.196
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 2.996 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 2.968 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 2.978 0.005 4.213
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.949 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.962 0.006 4.207
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 2.981 0.007 4.229
93 1.231 3.007 0.005 4.242
94 1.237 2.971 0.006 4.215
95 1.233 2.992 0.005 4.231
96 1.244 2.986 0.010 4.240
97 1.243 2.956 0.010 4.209
98 1.245 2.959 0.011 4.215
99 1.243 2.963 0.010 4.216
100 1.242 2.967 0.011 4.219
101 1.250 2.936 0.015 4.201
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 0.152 0.006 0.000 0.158
116 0.156 0.006 0.000 0.163
117 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 108.14 239.34 16.13 363.61
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1074.887
User time (sec): 895.424
System time (sec): 179.463
Elapsed time (sec): 1075.406
Maximum memory used (kb): 943044.
Average memory used (kb): N/A
Minor page faults: 310254
Major page faults: 0
Voluntary context switches: 22615