iterations/neb0_image03_iter50_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 12:52:27
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 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.540- 55 1.62 57 1.63 51 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 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 0.821 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.544- 90 1.64 82 1.64 88 1.68 86 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.574 0.508 0.695- 95 1.63 92 1.64 94 1.64 100 1.66
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 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 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.567- 14 1.63 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 0.376 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- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.860 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.67 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.842 0.719 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.71
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.575 0.647- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.64 10 1.67
95 0.565 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.265 0.581- 110 0.98 30 1.65
97 0.829 0.777 0.698- 112 0.97 24 1.64
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.647 0.633- 114 0.97 10 1.63
100 0.639 0.528 0.760- 115 0.98 31 1.66
101 0.402 0.663 0.791- 117 0.97 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.126 0.611 0.664- 99 0.97
115 0.739 0.534 0.763- 100 0.98
116 0.490 0.619 0.799- 101 0.98
117 0.395 0.662 0.750- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301248300 0.086944950 0.608204730
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344804640 0.345844110 0.536380030
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336649280 0.588839830 0.619632920
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346726900 0.836695300 0.539545220
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813882990 0.122455730 0.616884380
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838003350 0.353540930 0.535866720
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820860620 0.656612350 0.650086970
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841426520 0.857192360 0.544479390
0.966046190 0.386892260 0.650753000
0.541625890 0.212904270 0.648278250
0.574189790 0.507584490 0.694980240
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300828220 0.186264240 0.551822810
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359749310 0.435369510 0.595265530
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197952470 0.407010550 0.513582090
0.266469850 0.070596270 0.356161400
0.149706570 0.071306480 0.636825730
0.013143400 0.145037230 0.335993460
0.895341440 0.231509250 0.658674940
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.386823580 0.688702770 0.567031550
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375655290 0.944103500 0.591148170
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187564830 0.859793450 0.519385140
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925001680 0.537854250 0.679535540
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785116630 0.201187220 0.556054200
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922850990 0.428826580 0.585790280
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705378880 0.435821710 0.514320600
0.757940430 0.097847130 0.359697430
0.667861090 0.097573300 0.650651890
0.507396410 0.186302410 0.337791170
0.392166870 0.147424140 0.661723250
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.842133890 0.719412500 0.584891640
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886773280 0.979155090 0.593690340
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692659200 0.906657340 0.519112210
0.775356140 0.622372230 0.359647080
0.675263310 0.575139150 0.646808430
0.519321740 0.681792840 0.334086530
0.429040560 0.584440760 0.679574590
0.564567330 0.340530310 0.690872430
0.540788620 0.265196950 0.581164510
0.828702040 0.777448450 0.698484630
0.122162520 0.365363100 0.672897410
0.183612230 0.647438010 0.633128390
0.638895730 0.528133830 0.759866150
0.402493440 0.662988100 0.790687250
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
0.616035510 0.225748430 0.558540740
0.079733360 0.013629070 0.619037970
0.768914170 0.856816350 0.694928850
0.149461750 0.268773920 0.674884890
0.126207610 0.610817960 0.663581080
0.738880410 0.534455080 0.762513420
0.490469890 0.618739900 0.798709950
0.394983070 0.662340380 0.749536060
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
0.30124830 0.08694495 0.60820473
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34480464 0.34584411 0.53638003
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33664928 0.58883983 0.61963292
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34672690 0.83669530 0.53954522
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81388299 0.12245573 0.61688438
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83800335 0.35354093 0.53586672
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82086062 0.65661235 0.65008697
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84142652 0.85719236 0.54447939
0.96604619 0.38689226 0.65075300
0.54162589 0.21290427 0.64827825
0.57418979 0.50758449 0.69498024
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30082822 0.18626424 0.55182281
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35974931 0.43536951 0.59526553
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19795247 0.40701055 0.51358209
0.26646985 0.07059627 0.35616140
0.14970657 0.07130648 0.63682573
0.01314340 0.14503723 0.33599346
0.89534144 0.23150925 0.65867494
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38682358 0.68870277 0.56703155
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37565529 0.94410350 0.59114817
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18756483 0.85979345 0.51938514
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92500168 0.53785425 0.67953554
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78511663 0.20118722 0.55605420
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92285099 0.42882658 0.58579028
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70537888 0.43582171 0.51432060
0.75794043 0.09784713 0.35969743
0.66786109 0.09757330 0.65065189
0.50739641 0.18630241 0.33779117
0.39216687 0.14742414 0.66172325
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84213389 0.71941250 0.58489164
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88677328 0.97915509 0.59369034
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69265920 0.90665734 0.51911221
0.77535614 0.62237223 0.35964708
0.67526331 0.57513915 0.64680843
0.51932174 0.68179284 0.33408653
0.42904056 0.58444076 0.67957459
0.56456733 0.34053031 0.69087243
0.54078862 0.26519695 0.58116451
0.82870204 0.77744845 0.69848463
0.12216252 0.36536310 0.67289741
0.18361223 0.64743801 0.63312839
0.63889573 0.52813383 0.75986615
0.40249344 0.66298810 0.79068725
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
0.61603551 0.22574843 0.55854074
0.07973336 0.01362907 0.61903797
0.76891417 0.85681635 0.69492885
0.14946175 0.26877392 0.67488489
0.12620761 0.61081796 0.66358108
0.73888041 0.53445508 0.76251342
0.49046989 0.61873990 0.79870995
0.39498307 0.66234038 0.74953606
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93545983 0.84721942 14.24882579
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35988675 3.37001568 12.56613970
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28041831 5.73784373 14.51656177
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37861787 8.15302675 12.64029276
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93073630 1.19324782 14.45216985
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16577280 3.44501596 12.55411404
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99872856 6.39824085 15.23002951
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19912927 8.35275666 12.75588892
9.41346321 3.77000199 15.24563304
5.27777599 2.07460734 15.18765539
5.59508905 4.94606570 16.28177467
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93136644 1.81501836 12.92792821
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50551240 4.24237982 13.94569035
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92891221 3.96604104 12.03203686
2.59656749 0.68791265 8.34403531
1.45878872 0.69483316 14.91934942
0.12807350 1.41328918 7.87154726
8.72449350 2.25590021 15.43122572
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.76933275 6.71094018 13.28423370
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66050536 9.19964662 13.84923016
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82769172 8.37810251 12.16798886
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01351237 5.24102393 15.91994118
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65042768 1.96043265 13.02705986
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99255536 4.17862342 13.72370723
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87343753 4.24678621 12.04933843
7.38561409 0.95345375 8.42687629
6.50785218 0.95078546 15.24326427
4.94423299 1.81539030 7.91366344
3.82139947 1.43654800 15.50264055
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.20602211 7.01018561 13.70265418
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64100261 9.54120053 13.90878730
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74949290 8.83475925 12.16159474
7.55531834 6.06459417 8.42569670
6.57998178 5.60433992 15.15322092
5.06043722 6.64360761 7.82687232
4.18070851 5.69497779 15.92085603
5.50132473 3.31823631 16.18553821
5.26961737 2.58416394 13.61533617
8.07513786 7.57570648 16.36387440
1.19039069 3.56021496 15.76442519
1.78917633 6.30884315 14.83272932
6.22560444 5.14630504 17.80190101
3.92202488 6.46036820 18.52396787
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00284714 2.19976494 13.08531372
0.77694737 0.13280602 14.50262347
7.49254573 8.34909270 16.28057072
1.45640312 2.61901908 15.81098724
1.22980734 5.95200566 15.54616520
7.19988716 5.20790133 17.86392040
4.77929556 6.02919958 18.71192112
3.84884143 6.45405661 17.55989096
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1350
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) : 0.4235824E+04 (-0.2386703E+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 = 46050.70030447
-Hartree energ DENC = -76154.50807265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12873001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01871799
eigenvalues EBANDS = -1933.57524810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.82434812 eV
energy without entropy = 4235.80563013 energy(sigma->0) = 4235.81810879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665976E+04 (-0.4566507E+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 = 46050.70030447
-Hartree energ DENC = -76154.50807265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12873001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02411811
eigenvalues EBANDS = -6599.55696986
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.15197352 eV
energy without entropy = -430.17609163 energy(sigma->0) = -430.16001289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129240E+03 (-0.5107113E+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 = 46050.70030447
-Hartree energ DENC = -76154.50807265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12873001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01323975
eigenvalues EBANDS = -7112.47011823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.07600025 eV
energy without entropy = -943.08924000 energy(sigma->0) = -943.08041350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223391E+02 (-0.1218799E+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 = 46050.70030447
-Hartree energ DENC = -76154.50807265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12873001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01301358
eigenvalues EBANDS = -7124.70380651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.30991469 eV
energy without entropy = -955.32292827 energy(sigma->0) = -955.31425255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.4024344E+00 (-0.4019058E+00)
number of electron 559.9999805 magnetization
augmentation part 51.8936352 magnetization
Broyden mixing:
rms(total) = 0.81251E+01 rms(broyden)= 0.81195E+01
rms(prec ) = 0.84367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -76154.50807265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12873001
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01296349
eigenvalues EBANDS = -7125.10619083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71234910 eV
energy without entropy = -955.72531260 energy(sigma->0) = -955.71667027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080959E+03 (-0.4705461E+02)
number of electron 559.9999843 magnetization
augmentation part 42.2540110 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77456.80843154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06797143
PAW double counting = 45913.42277258 -45516.79697162
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.93086941
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.61645727 eV
energy without entropy = -847.62805310 energy(sigma->0) = -847.62032254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4611360E+00 (-0.1449976E+01)
number of electron 559.9999846 magnetization
augmentation part 41.5715642 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
1.2782 1.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77663.29947259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23162400
PAW double counting = 65591.27761981 -65194.33145739
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.46270636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.15532122 eV
energy without entropy = -847.16691708 energy(sigma->0) = -847.15918651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3321668E+00 (-0.9705492E-01)
number of electron 559.9999845 magnetization
augmentation part 41.7862285 magnetization
Broyden mixing:
rms(total) = 0.59367E+00 rms(broyden)= 0.59365E+00
rms(prec ) = 0.61090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5564
1.0861 1.0861 2.4970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77757.96962247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17036214
PAW double counting = 75611.70396973 -75214.81518256
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.34175255
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82315439 eV
energy without entropy = -846.83475025 energy(sigma->0) = -846.82701968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4478969E-01 (-0.4079474E-01)
number of electron 559.9999845 magnetization
augmentation part 41.7107372 magnetization
Broyden mixing:
rms(total) = 0.85446E-01 rms(broyden)= 0.85401E-01
rms(prec ) = 0.95948E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5013
2.5214 1.0378 1.0378 1.4084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77880.09675827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07583937
PAW double counting = 83446.79898798 -83050.48921356
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.49629154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77836470 eV
energy without entropy = -846.78996056 energy(sigma->0) = -846.78222999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6798570E-02 (-0.7490549E-02)
number of electron 559.9999845 magnetization
augmentation part 41.6671087 magnetization
Broyden mixing:
rms(total) = 0.60027E-01 rms(broyden)= 0.59998E-01
rms(prec ) = 0.68045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3798
2.5541 1.6512 1.0258 1.0258 0.6418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77902.86733237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63960182
PAW double counting = 83028.07235477 -82631.72698300
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.33187582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78516327 eV
energy without entropy = -846.79675913 energy(sigma->0) = -846.78902856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5757684E-04 (-0.6709008E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6809495 magnetization
Broyden mixing:
rms(total) = 0.34629E-01 rms(broyden)= 0.34626E-01
rms(prec ) = 0.43244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
2.5094 2.2109 1.0358 1.0358 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77912.74227545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73526312
PAW double counting = 82822.59349209 -82426.16929008
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.63136669
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78510569 eV
energy without entropy = -846.79670156 energy(sigma->0) = -846.78897098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1373976E-02 (-0.7080950E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6811576 magnetization
Broyden mixing:
rms(total) = 0.12009E-01 rms(broyden)= 0.11997E-01
rms(prec ) = 0.21028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
2.9274 2.5228 1.1416 1.1416 0.9018 0.9169 0.9169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77929.00925006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87575091
PAW double counting = 82499.52425039 -82103.03565992
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5323.57064231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78647967 eV
energy without entropy = -846.79807553 energy(sigma->0) = -846.79034496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3550869E-02 (-0.4416997E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6864520 magnetization
Broyden mixing:
rms(total) = 0.13633E-01 rms(broyden)= 0.13628E-01
rms(prec ) = 0.17755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
3.1114 2.5427 1.1277 1.1277 1.1421 1.1421 0.8981 0.8981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77941.16417151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94319559
PAW double counting = 82391.09812959 -81994.55906518
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5311.53719035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79003054 eV
energy without entropy = -846.80162640 energy(sigma->0) = -846.79389583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4283269E-02 (-0.3026609E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6865122 magnetization
Broyden mixing:
rms(total) = 0.95962E-02 rms(broyden)= 0.95878E-02
rms(prec ) = 0.12425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5730
3.4353 2.4816 2.0246 1.1240 1.1240 1.0379 0.9124 1.0087 1.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77948.26603923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96730964
PAW double counting = 82437.73061087 -82041.18870429
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5304.46656212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79431381 eV
energy without entropy = -846.80590967 energy(sigma->0) = -846.79817910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4615390E-02 (-0.1101938E-03)
number of electron 559.9999845 magnetization
augmentation part 41.6840194 magnetization
Broyden mixing:
rms(total) = 0.33996E-02 rms(broyden)= 0.33936E-02
rms(prec ) = 0.54821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6978
4.7335 2.7473 2.5004 1.0852 1.0852 1.0688 1.0688 0.9061 0.9061 0.8770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77955.98623582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00237323
PAW double counting = 82527.35801140 -82130.82426248
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.77788684
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79892920 eV
energy without entropy = -846.81052506 energy(sigma->0) = -846.80279449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2594434E-02 (-0.4637854E-04)
number of electron 559.9999845 magnetization
augmentation part 41.6828689 magnetization
Broyden mixing:
rms(total) = 0.37270E-02 rms(broyden)= 0.37255E-02
rms(prec ) = 0.44112E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7166
5.3182 2.8311 2.4719 1.0436 1.0436 1.2460 1.0095 1.0095 1.1022 0.8716
0.9358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77960.58902980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00802896
PAW double counting = 82556.30360098 -82159.77425251
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5292.17894258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80152363 eV
energy without entropy = -846.81311949 energy(sigma->0) = -846.80538892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1095003E-02 (-0.2247179E-04)
number of electron 559.9999845 magnetization
augmentation part 41.6828319 magnetization
Broyden mixing:
rms(total) = 0.25880E-02 rms(broyden)= 0.25862E-02
rms(prec ) = 0.30523E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
5.5993 2.8130 2.4615 1.3734 1.0161 1.0161 1.1619 1.1619 1.0453 1.0453
0.8360 0.8360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77961.79195349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00277227
PAW double counting = 82539.46358138 -82142.93523865
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.97085145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80261863 eV
energy without entropy = -846.81421450 energy(sigma->0) = -846.80648392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2481
total energy-change (2. order) :-0.6503497E-03 (-0.3120039E-05)
number of electron 559.9999845 magnetization
augmentation part 41.6831838 magnetization
Broyden mixing:
rms(total) = 0.14137E-02 rms(broyden)= 0.14135E-02
rms(prec ) = 0.18008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8455
6.7252 3.1249 2.4927 2.4927 0.9724 0.9724 1.1813 1.1813 1.0210 1.0210
0.9660 0.9660 0.8749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77962.43028104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99940572
PAW double counting = 82528.82913186 -82132.30092756
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.32966930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80326898 eV
energy without entropy = -846.81486485 energy(sigma->0) = -846.80713427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5858276E-03 (-0.4134288E-05)
number of electron 559.9999845 magnetization
augmentation part 41.6835144 magnetization
Broyden mixing:
rms(total) = 0.69532E-03 rms(broyden)= 0.69450E-03
rms(prec ) = 0.86207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8459
7.0573 3.3915 2.5992 2.4729 0.9873 0.9873 1.1817 1.1817 1.0242 1.0242
1.1004 1.1004 0.8669 0.8669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77963.18380710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99667401
PAW double counting = 82521.97128690 -82125.44391760
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.57316234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80385481 eV
energy without entropy = -846.81545068 energy(sigma->0) = -846.80772010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1100436E-03 (-0.3267209E-05)
number of electron 559.9999845 magnetization
augmentation part 41.6832730 magnetization
Broyden mixing:
rms(total) = 0.67813E-03 rms(broyden)= 0.67701E-03
rms(prec ) = 0.76049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8144
7.3265 3.5734 2.8048 2.4795 1.2274 1.2274 0.9809 0.9809 1.2399 0.9172
0.9172 1.0082 1.0082 0.8367 0.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77963.36761030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99921775
PAW double counting = 82523.63902915 -82127.11178435
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.39188842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80396486 eV
energy without entropy = -846.81556072 energy(sigma->0) = -846.80783014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4289984E-04 (-0.3297641E-06)
number of electron 559.9999845 magnetization
augmentation part 41.6833935 magnetization
Broyden mixing:
rms(total) = 0.58322E-03 rms(broyden)= 0.58318E-03
rms(prec ) = 0.63230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8235
7.3976 3.7823 2.8153 2.4514 1.7671 0.9717 0.9717 1.2014 1.2014 0.9642
0.9642 1.0538 1.0538 0.8552 0.8628 0.8628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77963.43137027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99926416
PAW double counting = 82522.60610910 -82126.07779931
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.32928275
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80400776 eV
energy without entropy = -846.81560362 energy(sigma->0) = -846.80787304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2221334E-04 (-0.2317426E-06)
number of electron 559.9999845 magnetization
augmentation part 41.6834305 magnetization
Broyden mixing:
rms(total) = 0.25813E-03 rms(broyden)= 0.25799E-03
rms(prec ) = 0.29346E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.7017 4.5930 2.9352 2.4951 2.2650 0.9850 0.9850 1.1402 1.1402 0.9859
0.9859 1.1164 1.0351 1.0351 0.9994 0.8466 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77963.48316556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99981469
PAW double counting = 82524.98279511 -82128.45386849
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.27867704
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80402997 eV
energy without entropy = -846.81562583 energy(sigma->0) = -846.80789526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9198782E-05 (-0.1558842E-06)
number of electron 559.9999845 magnetization
augmentation part 41.6834305 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46050.70030447
-Hartree energ DENC = -77963.54558025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00065376
PAW double counting = 82525.61106791 -82129.08189681
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.21735509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80403917 eV
energy without entropy = -846.81563503 energy(sigma->0) = -846.80790446
--------------------------------------------------------------------------------------------------------
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 -90.3487 2 -90.3222 3 -90.2493 4 -89.9583 5 -90.1226
6 -90.2340 7 -90.4599 8 -90.2125 9 -90.2633 10 -90.2986
11 -89.9304 12 -90.4901 13 -90.2211 14 -90.3994 15 -90.4826
16 -90.3045 17 -91.2373 18 -89.9718 19 -90.4303 20 -90.2057
21 -90.5164 22 -90.2698 23 -90.1937 24 -90.7304 25 -89.9506
26 -90.6089 27 -90.1993 28 -91.2347 29 -90.8503 30 -90.6407
31 -90.6265 32 -75.4417 33 -76.3730 34 -76.1696 35 -76.0531
36 -76.4549 37 -76.1654 38 -76.1608 39 -75.9761 40 -76.0693
41 -76.2890 42 -76.0788 43 -75.7726 44 -76.2248 45 -76.3641
46 -76.2278 47 -76.8125 48 -75.4702 49 -76.0231 50 -76.1201
51 -76.1942 52 -76.4223 53 -76.2311 54 -76.1768 55 -76.2305
56 -76.0569 57 -76.3650 58 -76.0584 59 -76.3821 60 -76.1477
61 -76.0974 62 -76.5951 63 -75.4705 64 -76.5366 65 -76.1511
66 -76.9788 67 -76.5067 68 -76.4608 69 -76.1355 70 -76.6719
71 -76.0806 72 -76.4199 73 -76.0650 74 -76.5926 75 -76.2992
76 -76.8209 77 -76.3140 78 -76.3893 79 -75.4953 80 -76.1428
81 -76.1051 82 -76.5694 83 -76.4888 84 -76.2722 85 -76.1789
86 -76.9981 87 -76.0560 88 -76.5825 89 -76.0470 90 -76.5363
91 -76.2049 92 -76.3282 93 -76.2130 94 -76.4391 95 -76.5575
96 -76.5587 97 -76.4016 98 -76.4046 99 -76.0606 100 -76.3662
101 -74.4654 102 -38.9291 103 -40.6618 104 -38.9648 105 -40.6150
106 -38.9425 107 -40.7089 108 -38.9702 109 -40.6880 110 -40.5008
111 -40.3721 112 -40.6395 113 -40.2769 114 -40.1247 115 -40.5547
116 -38.4820 117 -38.6614
E-fermi : -1.0669 XC(G=0): -6.1412 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4919 2.00000
2 -21.9053 2.00000
3 -21.8953 2.00000
4 -21.7807 2.00000
5 -21.6731 2.00000
6 -21.6448 2.00000
7 -21.5972 2.00000
8 -21.5077 2.00000
9 -21.4891 2.00000
10 -21.4300 2.00000
11 -21.3984 2.00000
12 -21.3820 2.00000
13 -21.3100 2.00000
14 -21.2642 2.00000
15 -21.1606 2.00000
16 -21.1319 2.00000
17 -21.1101 2.00000
18 -21.1073 2.00000
19 -21.0648 2.00000
20 -21.0496 2.00000
21 -20.9807 2.00000
22 -20.9211 2.00000
23 -20.8923 2.00000
24 -20.8129 2.00000
25 -20.7864 2.00000
26 -20.7468 2.00000
27 -20.6745 2.00000
28 -20.6112 2.00000
29 -20.5775 2.00000
30 -20.5408 2.00000
31 -20.4508 2.00000
32 -20.4387 2.00000
33 -20.4304 2.00000
34 -20.4076 2.00000
35 -20.3754 2.00000
36 -20.3411 2.00000
37 -20.3374 2.00000
38 -20.2921 2.00000
39 -20.2429 2.00000
40 -20.1979 2.00000
41 -20.1593 2.00000
42 -20.1488 2.00000
43 -20.1451 2.00000
44 -20.1094 2.00000
45 -20.0891 2.00000
46 -20.0429 2.00000
47 -20.0317 2.00000
48 -20.0130 2.00000
49 -19.9853 2.00000
50 -19.9724 2.00000
51 -19.9586 2.00000
52 -19.9264 2.00000
53 -19.9105 2.00000
54 -19.8894 2.00000
55 -19.8805 2.00000
56 -19.8321 2.00000
57 -19.8253 2.00000
58 -19.7966 2.00000
59 -19.7885 2.00000
60 -19.7752 2.00000
61 -19.7547 2.00000
62 -19.7220 2.00000
63 -19.7027 2.00000
64 -19.6901 2.00000
65 -19.6692 2.00000
66 -19.6580 2.00000
67 -19.5792 2.00000
68 -19.5626 2.00000
69 -19.5496 2.00000
70 -19.1942 2.00000
71 -11.7515 2.00000
72 -11.3280 2.00000
73 -11.2098 2.00000
74 -11.0237 2.00000
75 -10.9683 2.00000
76 -10.9449 2.00000
77 -10.9130 2.00000
78 -10.8101 2.00000
79 -10.7850 2.00000
80 -10.7718 2.00000
81 -10.5330 2.00000
82 -10.1559 2.00000
83 -10.0152 2.00000
84 -10.0112 2.00000
85 -9.9845 2.00000
86 -9.9776 2.00000
87 -9.9652 2.00000
88 -9.9174 2.00000
89 -9.8901 2.00000
90 -9.7534 2.00000
91 -9.6681 2.00000
92 -9.5350 2.00000
93 -9.2105 2.00000
94 -9.1184 2.00000
95 -8.9856 2.00000
96 -8.9456 2.00000
97 -8.8943 2.00000
98 -8.8513 2.00000
99 -8.8038 2.00000
100 -8.7672 2.00000
101 -8.7325 2.00000
102 -8.6731 2.00000
103 -8.6096 2.00000
104 -8.5640 2.00000
105 -8.5009 2.00000
106 -8.4160 2.00000
107 -8.3791 2.00000
108 -8.3164 2.00000
109 -8.2048 2.00000
110 -8.1548 2.00000
111 -8.1348 2.00000
112 -8.0694 2.00000
113 -8.0365 2.00000
114 -8.0194 2.00000
115 -8.0029 2.00000
116 -7.9834 2.00000
117 -7.9670 2.00000
118 -7.9435 2.00000
119 -7.9193 2.00000
120 -7.8986 2.00000
121 -7.8946 2.00000
122 -7.8707 2.00000
123 -7.8432 2.00000
124 -7.8069 2.00000
125 -7.7590 2.00000
126 -7.7209 2.00000
127 -7.7067 2.00000
128 -7.6753 2.00000
129 -7.6331 2.00000
130 -7.5843 2.00000
131 -7.5664 2.00000
132 -7.5415 2.00000
133 -7.5007 2.00000
134 -7.4928 2.00000
135 -7.4360 2.00000
136 -7.4038 2.00000
137 -7.2910 2.00000
138 -7.2742 2.00000
139 -7.2369 2.00000
140 -7.1444 2.00000
141 -6.9919 2.00000
142 -6.6870 2.00000
143 -6.3167 2.00000
144 -6.0443 2.00000
145 -5.9717 2.00000
146 -5.8506 2.00000
147 -5.7785 2.00000
148 -5.7580 2.00000
149 -5.7259 2.00000
150 -5.6772 2.00000
151 -5.6629 2.00000
152 -5.6429 2.00000
153 -5.5921 2.00000
154 -5.5622 2.00000
155 -5.5242 2.00000
156 -5.5014 2.00000
157 -5.4854 2.00000
158 -5.4702 2.00000
159 -5.4344 2.00000
160 -5.4141 2.00000
161 -5.4062 2.00000
162 -5.3837 2.00000
163 -5.3718 2.00000
164 -5.3438 2.00000
165 -5.2784 2.00000
166 -5.2622 2.00000
167 -5.2300 2.00000
168 -5.2085 2.00000
169 -5.1284 2.00000
170 -5.0905 2.00000
171 -5.0748 2.00000
172 -5.0650 2.00000
173 -5.0453 2.00000
174 -5.0289 2.00000
175 -5.0013 2.00000
176 -4.9618 2.00000
177 -4.9422 2.00000
178 -4.9254 2.00000
179 -4.8969 2.00000
180 -4.8788 2.00000
181 -4.8536 2.00000
182 -4.8442 2.00000
183 -4.8231 2.00000
184 -4.8105 2.00000
185 -4.7679 2.00000
186 -4.7570 2.00000
187 -4.7323 2.00000
188 -4.7273 2.00000
189 -4.7103 2.00000
190 -4.6941 2.00000
191 -4.6718 2.00000
192 -4.6372 2.00000
193 -4.6134 2.00000
194 -4.6044 2.00000
195 -4.5589 2.00000
196 -4.5269 2.00000
197 -4.5201 2.00000
198 -4.4861 2.00000
199 -4.4719 2.00000
200 -4.4549 2.00000
201 -4.4266 2.00000
202 -4.4139 2.00000
203 -4.3688 2.00000
204 -4.3603 2.00000
205 -4.3419 2.00000
206 -4.3194 2.00000
207 -4.3072 2.00000
208 -4.2782 2.00000
209 -4.2686 2.00000
210 -4.2390 2.00000
211 -4.2117 2.00000
212 -4.1689 2.00000
213 -4.1485 2.00000
214 -4.1218 2.00000
215 -4.0949 2.00000
216 -4.0668 2.00000
217 -4.0498 2.00000
218 -3.9981 2.00000
219 -3.9913 2.00000
220 -3.9603 2.00000
221 -3.9282 2.00000
222 -3.9223 2.00000
223 -3.8821 2.00000
224 -3.8682 2.00000
225 -3.8663 2.00000
226 -3.8540 2.00000
227 -3.8293 2.00000
228 -3.8108 2.00000
229 -3.7714 2.00000
230 -3.7588 2.00000
231 -3.7278 2.00000
232 -3.7159 2.00000
233 -3.6930 2.00000
234 -3.6797 2.00000
235 -3.6331 2.00000
236 -3.6262 2.00000
237 -3.5941 2.00000
238 -3.5739 2.00000
239 -3.5573 2.00000
240 -3.5148 2.00000
241 -3.4928 2.00000
242 -3.4848 2.00000
243 -3.4483 2.00000
244 -3.4401 2.00000
245 -3.4153 2.00000
246 -3.4101 2.00000
247 -3.3703 2.00000
248 -3.3436 2.00000
249 -3.3221 2.00000
250 -3.3118 2.00000
251 -3.2637 2.00000
252 -3.2559 2.00000
253 -3.2478 2.00000
254 -3.2133 2.00000
255 -3.2049 2.00000
256 -3.1831 2.00000
257 -3.1566 2.00000
258 -3.1304 2.00000
259 -3.1104 2.00000
260 -3.0980 2.00000
261 -3.0739 2.00000
262 -3.0554 2.00000
263 -3.0388 2.00000
264 -3.0235 2.00000
265 -3.0069 2.00000
266 -2.9845 2.00000
267 -2.9645 2.00000
268 -2.8948 2.00000
269 -2.8635 2.00000
270 -2.8325 2.00000
271 -2.8222 2.00000
272 -2.7549 2.00000
273 -2.7115 2.00000
274 -2.6806 2.00000
275 -2.6670 2.00000
276 -2.5641 2.00000
277 -2.5092 2.00000
278 -2.5057 2.00000
279 -2.4301 2.00000
280 -1.2353 2.00005
281 2.5058 -0.00000
282 3.1283 -0.00000
283 3.6136 -0.00000
284 4.0171 -0.00000
285 4.3242 0.00000
286 4.4691 0.00000
287 4.5027 0.00000
288 4.5445 0.00000
289 4.5981 0.00000
290 4.8271 0.00000
291 4.8469 0.00000
292 5.0842 0.00000
293 5.1456 0.00000
294 5.1752 0.00000
295 5.2262 0.00000
296 5.2743 0.00000
297 5.3205 0.00000
298 5.3869 0.00000
299 5.4506 0.00000
300 5.5060 0.00000
301 5.5981 0.00000
302 5.6152 0.00000
303 5.7092 0.00000
304 5.7399 0.00000
305 5.8498 0.00000
306 5.8895 0.00000
307 5.9377 0.00000
308 6.0107 0.00000
309 6.0690 0.00000
310 6.1048 0.00000
311 6.1879 0.00000
312 6.2103 0.00000
313 6.2256 0.00000
314 6.2358 0.00000
315 6.3066 0.00000
316 6.3318 0.00000
317 6.3588 0.00000
318 6.4083 0.00000
319 6.4273 0.00000
320 6.4901 0.00000
321 6.5068 0.00000
322 6.5561 0.00000
323 6.5803 0.00000
324 6.5987 0.00000
325 6.6132 0.00000
326 6.6468 0.00000
327 6.6632 0.00000
328 6.7388 0.00000
329 6.7557 0.00000
330 6.7782 0.00000
331 6.7954 0.00000
332 6.8162 0.00000
333 6.8478 0.00000
334 6.8715 0.00000
335 6.9018 0.00000
336 6.9225 0.00000
337 6.9589 0.00000
338 7.0014 0.00000
339 7.0475 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4753 2.00000
2 -21.9782 2.00000
3 -21.8301 2.00000
4 -21.7460 2.00000
5 -21.7252 2.00000
6 -21.6370 2.00000
7 -21.5677 2.00000
8 -21.5326 2.00000
9 -21.4557 2.00000
10 -21.4072 2.00000
11 -21.3720 2.00000
12 -21.3417 2.00000
13 -21.3228 2.00000
14 -21.2980 2.00000
15 -21.2722 2.00000
16 -21.2589 2.00000
17 -21.2216 2.00000
18 -21.2046 2.00000
19 -21.0037 2.00000
20 -20.9931 2.00000
21 -20.8882 2.00000
22 -20.8356 2.00000
23 -20.8237 2.00000
24 -20.7929 2.00000
25 -20.7317 2.00000
26 -20.7017 2.00000
27 -20.6806 2.00000
28 -20.6353 2.00000
29 -20.6217 2.00000
30 -20.5518 2.00000
31 -20.4957 2.00000
32 -20.4553 2.00000
33 -20.4254 2.00000
34 -20.3900 2.00000
35 -20.3460 2.00000
36 -20.3306 2.00000
37 -20.2736 2.00000
38 -20.2480 2.00000
39 -20.2393 2.00000
40 -20.2125 2.00000
41 -20.2009 2.00000
42 -20.1666 2.00000
43 -20.1146 2.00000
44 -20.0975 2.00000
45 -20.0599 2.00000
46 -20.0403 2.00000
47 -20.0326 2.00000
48 -20.0179 2.00000
49 -19.9965 2.00000
50 -19.9897 2.00000
51 -19.9551 2.00000
52 -19.9422 2.00000
53 -19.9151 2.00000
54 -19.8978 2.00000
55 -19.8813 2.00000
56 -19.8449 2.00000
57 -19.8351 2.00000
58 -19.7882 2.00000
59 -19.7751 2.00000
60 -19.7741 2.00000
61 -19.7636 2.00000
62 -19.7495 2.00000
63 -19.7392 2.00000
64 -19.7231 2.00000
65 -19.6734 2.00000
66 -19.6544 2.00000
67 -19.5694 2.00000
68 -19.5624 2.00000
69 -19.5488 2.00000
70 -19.1944 2.00000
71 -11.5390 2.00000
72 -11.4181 2.00000
73 -11.2533 2.00000
74 -11.1129 2.00000
75 -11.0159 2.00000
76 -10.9500 2.00000
77 -10.7276 2.00000
78 -10.6856 2.00000
79 -10.6350 2.00000
80 -10.6041 2.00000
81 -10.5951 2.00000
82 -10.5374 2.00000
83 -10.4403 2.00000
84 -10.3899 2.00000
85 -10.0826 2.00000
86 -9.9711 2.00000
87 -9.9003 2.00000
88 -9.8053 2.00000
89 -9.6398 2.00000
90 -9.3687 2.00000
91 -9.3026 2.00000
92 -9.2433 2.00000
93 -9.2039 2.00000
94 -9.2012 2.00000
95 -9.1827 2.00000
96 -9.1362 2.00000
97 -9.1062 2.00000
98 -8.9883 2.00000
99 -8.7994 2.00000
100 -8.7548 2.00000
101 -8.7452 2.00000
102 -8.6892 2.00000
103 -8.6705 2.00000
104 -8.5773 2.00000
105 -8.5101 2.00000
106 -8.3951 2.00000
107 -8.3086 2.00000
108 -8.2876 2.00000
109 -8.2014 2.00000
110 -8.1447 2.00000
111 -8.1030 2.00000
112 -8.0585 2.00000
113 -8.0362 2.00000
114 -8.0250 2.00000
115 -8.0130 2.00000
116 -7.9894 2.00000
117 -7.9487 2.00000
118 -7.9366 2.00000
119 -7.8928 2.00000
120 -7.8719 2.00000
121 -7.8549 2.00000
122 -7.8364 2.00000
123 -7.8122 2.00000
124 -7.7679 2.00000
125 -7.7600 2.00000
126 -7.7476 2.00000
127 -7.7230 2.00000
128 -7.6913 2.00000
129 -7.6721 2.00000
130 -7.5943 2.00000
131 -7.5883 2.00000
132 -7.5808 2.00000
133 -7.5313 2.00000
134 -7.4798 2.00000
135 -7.4470 2.00000
136 -7.4317 2.00000
137 -7.3457 2.00000
138 -7.2811 2.00000
139 -7.2068 2.00000
140 -7.1100 2.00000
141 -6.9751 2.00000
142 -6.7302 2.00000
143 -6.2393 2.00000
144 -6.0714 2.00000
145 -5.9700 2.00000
146 -5.8660 2.00000
147 -5.8049 2.00000
148 -5.7322 2.00000
149 -5.7133 2.00000
150 -5.7078 2.00000
151 -5.6845 2.00000
152 -5.6447 2.00000
153 -5.5991 2.00000
154 -5.5660 2.00000
155 -5.5401 2.00000
156 -5.4945 2.00000
157 -5.4611 2.00000
158 -5.4092 2.00000
159 -5.3827 2.00000
160 -5.3780 2.00000
161 -5.3561 2.00000
162 -5.3419 2.00000
163 -5.3170 2.00000
164 -5.2793 2.00000
165 -5.2684 2.00000
166 -5.2400 2.00000
167 -5.2122 2.00000
168 -5.1918 2.00000
169 -5.1709 2.00000
170 -5.1465 2.00000
171 -5.1415 2.00000
172 -5.0923 2.00000
173 -5.0770 2.00000
174 -5.0684 2.00000
175 -5.0326 2.00000
176 -5.0182 2.00000
177 -5.0009 2.00000
178 -4.9861 2.00000
179 -4.9446 2.00000
180 -4.9025 2.00000
181 -4.8661 2.00000
182 -4.8498 2.00000
183 -4.8304 2.00000
184 -4.7919 2.00000
185 -4.7731 2.00000
186 -4.7610 2.00000
187 -4.7118 2.00000
188 -4.7004 2.00000
189 -4.6828 2.00000
190 -4.6542 2.00000
191 -4.6453 2.00000
192 -4.6027 2.00000
193 -4.5613 2.00000
194 -4.5379 2.00000
195 -4.5314 2.00000
196 -4.5208 2.00000
197 -4.5010 2.00000
198 -4.4926 2.00000
199 -4.4724 2.00000
200 -4.4444 2.00000
201 -4.4165 2.00000
202 -4.3826 2.00000
203 -4.3742 2.00000
204 -4.3583 2.00000
205 -4.3228 2.00000
206 -4.3182 2.00000
207 -4.3005 2.00000
208 -4.2619 2.00000
209 -4.2564 2.00000
210 -4.2397 2.00000
211 -4.1867 2.00000
212 -4.1761 2.00000
213 -4.1593 2.00000
214 -4.1288 2.00000
215 -4.1049 2.00000
216 -4.0942 2.00000
217 -4.0803 2.00000
218 -4.0753 2.00000
219 -3.9912 2.00000
220 -3.9753 2.00000
221 -3.9312 2.00000
222 -3.8972 2.00000
223 -3.8948 2.00000
224 -3.8730 2.00000
225 -3.8525 2.00000
226 -3.8385 2.00000
227 -3.8321 2.00000
228 -3.8298 2.00000
229 -3.8088 2.00000
230 -3.7616 2.00000
231 -3.7583 2.00000
232 -3.7263 2.00000
233 -3.6990 2.00000
234 -3.6907 2.00000
235 -3.6854 2.00000
236 -3.6408 2.00000
237 -3.6219 2.00000
238 -3.5855 2.00000
239 -3.5584 2.00000
240 -3.5387 2.00000
241 -3.5148 2.00000
242 -3.4613 2.00000
243 -3.4557 2.00000
244 -3.4102 2.00000
245 -3.3979 2.00000
246 -3.3749 2.00000
247 -3.3585 2.00000
248 -3.3225 2.00000
249 -3.3076 2.00000
250 -3.2940 2.00000
251 -3.2814 2.00000
252 -3.2731 2.00000
253 -3.2420 2.00000
254 -3.2127 2.00000
255 -3.1966 2.00000
256 -3.1577 2.00000
257 -3.1301 2.00000
258 -3.1129 2.00000
259 -3.0988 2.00000
260 -3.0881 2.00000
261 -3.0865 2.00000
262 -3.0646 2.00000
263 -3.0394 2.00000
264 -3.0090 2.00000
265 -3.0011 2.00000
266 -2.9818 2.00000
267 -2.9392 2.00000
268 -2.9013 2.00000
269 -2.8971 2.00000
270 -2.8541 2.00000
271 -2.8315 2.00000
272 -2.7735 2.00000
273 -2.6959 2.00000
274 -2.6740 2.00000
275 -2.6368 2.00000
276 -2.5905 2.00000
277 -2.5185 2.00000
278 -2.5115 2.00000
279 -2.4708 2.00000
280 -1.2350 1.99937
281 2.7802 -0.00000
282 3.5605 -0.00000
283 3.6590 -0.00000
284 3.7236 -0.00000
285 3.9667 -0.00000
286 4.1793 -0.00000
287 4.3343 0.00000
288 4.6984 0.00000
289 4.7555 0.00000
290 4.7595 0.00000
291 4.8280 0.00000
292 4.8423 0.00000
293 4.9030 0.00000
294 5.0942 0.00000
295 5.1737 0.00000
296 5.3117 0.00000
297 5.3579 0.00000
298 5.4655 0.00000
299 5.5289 0.00000
300 5.6072 0.00000
301 5.6661 0.00000
302 5.7334 0.00000
303 5.7540 0.00000
304 5.7899 0.00000
305 5.8220 0.00000
306 5.8965 0.00000
307 5.9756 0.00000
308 6.0169 0.00000
309 6.0565 0.00000
310 6.1178 0.00000
311 6.1357 0.00000
312 6.1689 0.00000
313 6.2185 0.00000
314 6.2934 0.00000
315 6.3198 0.00000
316 6.3690 0.00000
317 6.3972 0.00000
318 6.4292 0.00000
319 6.5258 0.00000
320 6.5362 0.00000
321 6.5458 0.00000
322 6.5779 0.00000
323 6.6043 0.00000
324 6.6272 0.00000
325 6.6469 0.00000
326 6.6787 0.00000
327 6.7138 0.00000
328 6.7468 0.00000
329 6.7648 0.00000
330 6.7967 0.00000
331 6.8091 0.00000
332 6.8361 0.00000
333 6.8626 0.00000
334 6.8784 0.00000
335 6.8993 0.00000
336 6.9310 0.00000
337 6.9345 0.00000
338 6.9719 0.00000
339 7.0060 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4796 2.00000
2 -21.9224 2.00000
3 -21.8599 2.00000
4 -21.7823 2.00000
5 -21.7495 2.00000
6 -21.5927 2.00000
7 -21.5719 2.00000
8 -21.5153 2.00000
9 -21.4820 2.00000
10 -21.3967 2.00000
11 -21.3858 2.00000
12 -21.3580 2.00000
13 -21.3190 2.00000
14 -21.3076 2.00000
15 -21.2753 2.00000
16 -21.2336 2.00000
17 -21.2091 2.00000
18 -21.1196 2.00000
19 -21.0470 2.00000
20 -21.0028 2.00000
21 -20.9189 2.00000
22 -20.8915 2.00000
23 -20.8158 2.00000
24 -20.7891 2.00000
25 -20.7451 2.00000
26 -20.7176 2.00000
27 -20.6680 2.00000
28 -20.6131 2.00000
29 -20.5918 2.00000
30 -20.5569 2.00000
31 -20.5123 2.00000
32 -20.4471 2.00000
33 -20.4347 2.00000
34 -20.4014 2.00000
35 -20.3665 2.00000
36 -20.3128 2.00000
37 -20.2673 2.00000
38 -20.2474 2.00000
39 -20.2418 2.00000
40 -20.2197 2.00000
41 -20.2042 2.00000
42 -20.1520 2.00000
43 -20.1088 2.00000
44 -20.0753 2.00000
45 -20.0735 2.00000
46 -20.0453 2.00000
47 -20.0271 2.00000
48 -19.9909 2.00000
49 -19.9742 2.00000
50 -19.9729 2.00000
51 -19.9248 2.00000
52 -19.9194 2.00000
53 -19.9076 2.00000
54 -19.8920 2.00000
55 -19.8718 2.00000
56 -19.8682 2.00000
57 -19.8497 2.00000
58 -19.8172 2.00000
59 -19.8055 2.00000
60 -19.7990 2.00000
61 -19.7894 2.00000
62 -19.7708 2.00000
63 -19.6976 2.00000
64 -19.6742 2.00000
65 -19.6538 2.00000
66 -19.6322 2.00000
67 -19.6227 2.00000
68 -19.5946 2.00000
69 -19.5500 2.00000
70 -19.1943 2.00000
71 -11.5728 2.00000
72 -11.4718 2.00000
73 -11.2477 2.00000
74 -11.0826 2.00000
75 -10.9277 2.00000
76 -10.9086 2.00000
77 -10.7858 2.00000
78 -10.6970 2.00000
79 -10.6301 2.00000
80 -10.5580 2.00000
81 -10.5388 2.00000
82 -10.5223 2.00000
83 -10.5035 2.00000
84 -10.4770 2.00000
85 -10.0163 2.00000
86 -9.9524 2.00000
87 -9.9241 2.00000
88 -9.8911 2.00000
89 -9.4681 2.00000
90 -9.3769 2.00000
91 -9.3453 2.00000
92 -9.3014 2.00000
93 -9.2442 2.00000
94 -9.2251 2.00000
95 -9.1471 2.00000
96 -9.1346 2.00000
97 -9.1169 2.00000
98 -8.9114 2.00000
99 -8.8773 2.00000
100 -8.7456 2.00000
101 -8.6250 2.00000
102 -8.5870 2.00000
103 -8.5180 2.00000
104 -8.4816 2.00000
105 -8.4348 2.00000
106 -8.4052 2.00000
107 -8.3991 2.00000
108 -8.3789 2.00000
109 -8.3388 2.00000
110 -8.2959 2.00000
111 -8.1958 2.00000
112 -8.1765 2.00000
113 -8.0945 2.00000
114 -8.0461 2.00000
115 -8.0247 2.00000
116 -7.9813 2.00000
117 -7.9492 2.00000
118 -7.8984 2.00000
119 -7.8735 2.00000
120 -7.8538 2.00000
121 -7.8508 2.00000
122 -7.8121 2.00000
123 -7.7922 2.00000
124 -7.7745 2.00000
125 -7.7549 2.00000
126 -7.7448 2.00000
127 -7.7125 2.00000
128 -7.6741 2.00000
129 -7.6477 2.00000
130 -7.6339 2.00000
131 -7.6093 2.00000
132 -7.5569 2.00000
133 -7.5317 2.00000
134 -7.5115 2.00000
135 -7.4161 2.00000
136 -7.3929 2.00000
137 -7.3680 2.00000
138 -7.2758 2.00000
139 -7.2226 2.00000
140 -7.1560 2.00000
141 -6.9988 2.00000
142 -6.6796 2.00000
143 -6.2696 2.00000
144 -6.0609 2.00000
145 -5.9912 2.00000
146 -5.8957 2.00000
147 -5.7900 2.00000
148 -5.7035 2.00000
149 -5.6746 2.00000
150 -5.6352 2.00000
151 -5.6310 2.00000
152 -5.6049 2.00000
153 -5.5670 2.00000
154 -5.5590 2.00000
155 -5.5368 2.00000
156 -5.5053 2.00000
157 -5.4772 2.00000
158 -5.4457 2.00000
159 -5.4249 2.00000
160 -5.4061 2.00000
161 -5.3869 2.00000
162 -5.3496 2.00000
163 -5.3205 2.00000
164 -5.2770 2.00000
165 -5.2366 2.00000
166 -5.2083 2.00000
167 -5.1973 2.00000
168 -5.1775 2.00000
169 -5.1623 2.00000
170 -5.1270 2.00000
171 -5.1060 2.00000
172 -5.0906 2.00000
173 -5.0641 2.00000
174 -5.0380 2.00000
175 -5.0205 2.00000
176 -4.9888 2.00000
177 -4.9601 2.00000
178 -4.9475 2.00000
179 -4.9322 2.00000
180 -4.8779 2.00000
181 -4.8634 2.00000
182 -4.8342 2.00000
183 -4.8264 2.00000
184 -4.8032 2.00000
185 -4.7857 2.00000
186 -4.7733 2.00000
187 -4.7522 2.00000
188 -4.7236 2.00000
189 -4.7067 2.00000
190 -4.6730 2.00000
191 -4.6678 2.00000
192 -4.6463 2.00000
193 -4.6231 2.00000
194 -4.5964 2.00000
195 -4.5777 2.00000
196 -4.5432 2.00000
197 -4.5199 2.00000
198 -4.5003 2.00000
199 -4.4666 2.00000
200 -4.4308 2.00000
201 -4.4085 2.00000
202 -4.3827 2.00000
203 -4.3621 2.00000
204 -4.3474 2.00000
205 -4.3143 2.00000
206 -4.2936 2.00000
207 -4.2632 2.00000
208 -4.2379 2.00000
209 -4.2274 2.00000
210 -4.1876 2.00000
211 -4.1614 2.00000
212 -4.1532 2.00000
213 -4.1450 2.00000
214 -4.1263 2.00000
215 -4.0990 2.00000
216 -4.0746 2.00000
217 -4.0500 2.00000
218 -4.0363 2.00000
219 -4.0183 2.00000
220 -4.0053 2.00000
221 -3.9978 2.00000
222 -3.9552 2.00000
223 -3.9454 2.00000
224 -3.9355 2.00000
225 -3.9183 2.00000
226 -3.8805 2.00000
227 -3.8297 2.00000
228 -3.8232 2.00000
229 -3.7627 2.00000
230 -3.7396 2.00000
231 -3.7294 2.00000
232 -3.7054 2.00000
233 -3.7024 2.00000
234 -3.6727 2.00000
235 -3.6391 2.00000
236 -3.6200 2.00000
237 -3.6171 2.00000
238 -3.6064 2.00000
239 -3.5362 2.00000
240 -3.4972 2.00000
241 -3.4814 2.00000
242 -3.4607 2.00000
243 -3.4462 2.00000
244 -3.4312 2.00000
245 -3.4268 2.00000
246 -3.3591 2.00000
247 -3.3509 2.00000
248 -3.3318 2.00000
249 -3.3124 2.00000
250 -3.2997 2.00000
251 -3.2648 2.00000
252 -3.2585 2.00000
253 -3.2461 2.00000
254 -3.2259 2.00000
255 -3.2021 2.00000
256 -3.1901 2.00000
257 -3.1657 2.00000
258 -3.1510 2.00000
259 -3.1250 2.00000
260 -3.1131 2.00000
261 -3.0917 2.00000
262 -3.0583 2.00000
263 -3.0209 2.00000
264 -3.0040 2.00000
265 -2.9875 2.00000
266 -2.9666 2.00000
267 -2.9339 2.00000
268 -2.9265 2.00000
269 -2.9011 2.00000
270 -2.8943 2.00000
271 -2.8328 2.00000
272 -2.7576 2.00000
273 -2.6945 2.00000
274 -2.6722 2.00000
275 -2.6272 2.00000
276 -2.6167 2.00000
277 -2.5381 2.00000
278 -2.4855 2.00000
279 -2.4526 2.00000
280 -1.2356 2.00072
281 2.9847 -0.00000
282 3.2461 -0.00000
283 3.6223 -0.00000
284 3.6685 -0.00000
285 4.0592 -0.00000
286 4.0945 -0.00000
287 4.3935 0.00000
288 4.6438 0.00000
289 4.7386 0.00000
290 4.7785 0.00000
291 4.8290 0.00000
292 4.8365 0.00000
293 5.0562 0.00000
294 5.1810 0.00000
295 5.2898 0.00000
296 5.3116 0.00000
297 5.3897 0.00000
298 5.4779 0.00000
299 5.5272 0.00000
300 5.5802 0.00000
301 5.6363 0.00000
302 5.6412 0.00000
303 5.6982 0.00000
304 5.7728 0.00000
305 5.8755 0.00000
306 5.9019 0.00000
307 5.9158 0.00000
308 5.9672 0.00000
309 6.0187 0.00000
310 6.0718 0.00000
311 6.1669 0.00000
312 6.2166 0.00000
313 6.2358 0.00000
314 6.2912 0.00000
315 6.3686 0.00000
316 6.3878 0.00000
317 6.4216 0.00000
318 6.4400 0.00000
319 6.4578 0.00000
320 6.4951 0.00000
321 6.5203 0.00000
322 6.5272 0.00000
323 6.5899 0.00000
324 6.6234 0.00000
325 6.6488 0.00000
326 6.6833 0.00000
327 6.7068 0.00000
328 6.7308 0.00000
329 6.7429 0.00000
330 6.7829 0.00000
331 6.8008 0.00000
332 6.8234 0.00000
333 6.8521 0.00000
334 6.8870 0.00000
335 6.9121 0.00000
336 6.9570 0.00000
337 6.9595 0.00000
338 7.0343 0.00000
339 7.0539 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4640 2.00000
2 -21.9517 2.00000
3 -21.8438 2.00000
4 -21.7527 2.00000
5 -21.6942 2.00000
6 -21.6687 2.00000
7 -21.5886 2.00000
8 -21.5231 2.00000
9 -21.4952 2.00000
10 -21.4565 2.00000
11 -21.4087 2.00000
12 -21.3831 2.00000
13 -21.3190 2.00000
14 -21.2980 2.00000
15 -21.2380 2.00000
16 -21.1971 2.00000
17 -21.1618 2.00000
18 -21.1148 2.00000
19 -21.0941 2.00000
20 -20.9894 2.00000
21 -20.9639 2.00000
22 -20.9304 2.00000
23 -20.8281 2.00000
24 -20.7887 2.00000
25 -20.7395 2.00000
26 -20.6979 2.00000
27 -20.6592 2.00000
28 -20.5799 2.00000
29 -20.5387 2.00000
30 -20.5063 2.00000
31 -20.4868 2.00000
32 -20.4385 2.00000
33 -20.4248 2.00000
34 -20.4046 2.00000
35 -20.3745 2.00000
36 -20.3424 2.00000
37 -20.2792 2.00000
38 -20.2297 2.00000
39 -20.2045 2.00000
40 -20.1658 2.00000
41 -20.1289 2.00000
42 -20.1208 2.00000
43 -20.1085 2.00000
44 -20.0966 2.00000
45 -20.0816 2.00000
46 -20.0748 2.00000
47 -20.0496 2.00000
48 -20.0267 2.00000
49 -20.0010 2.00000
50 -19.9729 2.00000
51 -19.9662 2.00000
52 -19.9268 2.00000
53 -19.9131 2.00000
54 -19.8955 2.00000
55 -19.8753 2.00000
56 -19.8615 2.00000
57 -19.8529 2.00000
58 -19.8205 2.00000
59 -19.8111 2.00000
60 -19.7949 2.00000
61 -19.7721 2.00000
62 -19.7582 2.00000
63 -19.7528 2.00000
64 -19.7363 2.00000
65 -19.6395 2.00000
66 -19.6234 2.00000
67 -19.6163 2.00000
68 -19.5931 2.00000
69 -19.5485 2.00000
70 -19.1944 2.00000
71 -11.4301 2.00000
72 -11.2505 2.00000
73 -11.1842 2.00000
74 -11.1322 2.00000
75 -11.0971 2.00000
76 -10.9294 2.00000
77 -10.8812 2.00000
78 -10.8532 2.00000
79 -10.7907 2.00000
80 -10.7194 2.00000
81 -10.5310 2.00000
82 -10.4513 2.00000
83 -10.3573 2.00000
84 -10.3105 2.00000
85 -10.0397 2.00000
86 -10.0088 2.00000
87 -9.8755 2.00000
88 -9.7556 2.00000
89 -9.5559 2.00000
90 -9.4948 2.00000
91 -9.4513 2.00000
92 -9.3036 2.00000
93 -9.2756 2.00000
94 -9.1548 2.00000
95 -9.1156 2.00000
96 -9.0131 2.00000
97 -8.9365 2.00000
98 -8.8390 2.00000
99 -8.8182 2.00000
100 -8.7866 2.00000
101 -8.7362 2.00000
102 -8.6951 2.00000
103 -8.6757 2.00000
104 -8.5209 2.00000
105 -8.4515 2.00000
106 -8.4294 2.00000
107 -8.3841 2.00000
108 -8.3588 2.00000
109 -8.3277 2.00000
110 -8.2612 2.00000
111 -8.1653 2.00000
112 -8.1354 2.00000
113 -8.0108 2.00000
114 -8.0033 2.00000
115 -8.0010 2.00000
116 -7.9715 2.00000
117 -7.9471 2.00000
118 -7.9247 2.00000
119 -7.9041 2.00000
120 -7.8723 2.00000
121 -7.8480 2.00000
122 -7.8322 2.00000
123 -7.7997 2.00000
124 -7.7938 2.00000
125 -7.7636 2.00000
126 -7.7265 2.00000
127 -7.7028 2.00000
128 -7.6723 2.00000
129 -7.6631 2.00000
130 -7.6439 2.00000
131 -7.6165 2.00000
132 -7.5477 2.00000
133 -7.5262 2.00000
134 -7.5165 2.00000
135 -7.4758 2.00000
136 -7.4067 2.00000
137 -7.3936 2.00000
138 -7.2807 2.00000
139 -7.1791 2.00000
140 -7.1374 2.00000
141 -6.9899 2.00000
142 -6.7280 2.00000
143 -6.1903 2.00000
144 -6.0665 2.00000
145 -5.9679 2.00000
146 -5.8782 2.00000
147 -5.7789 2.00000
148 -5.7745 2.00000
149 -5.6953 2.00000
150 -5.6371 2.00000
151 -5.6194 2.00000
152 -5.5937 2.00000
153 -5.5878 2.00000
154 -5.5385 2.00000
155 -5.5287 2.00000
156 -5.5185 2.00000
157 -5.4692 2.00000
158 -5.4353 2.00000
159 -5.3986 2.00000
160 -5.3613 2.00000
161 -5.3342 2.00000
162 -5.3280 2.00000
163 -5.2959 2.00000
164 -5.2751 2.00000
165 -5.2643 2.00000
166 -5.2523 2.00000
167 -5.2261 2.00000
168 -5.2056 2.00000
169 -5.1857 2.00000
170 -5.1571 2.00000
171 -5.1352 2.00000
172 -5.1040 2.00000
173 -5.0703 2.00000
174 -5.0404 2.00000
175 -5.0220 2.00000
176 -4.9575 2.00000
177 -4.9456 2.00000
178 -4.9324 2.00000
179 -4.9022 2.00000
180 -4.8726 2.00000
181 -4.8702 2.00000
182 -4.8407 2.00000
183 -4.8348 2.00000
184 -4.8228 2.00000
185 -4.7917 2.00000
186 -4.7791 2.00000
187 -4.7635 2.00000
188 -4.7479 2.00000
189 -4.7034 2.00000
190 -4.6776 2.00000
191 -4.6684 2.00000
192 -4.6363 2.00000
193 -4.6072 2.00000
194 -4.5786 2.00000
195 -4.5452 2.00000
196 -4.4961 2.00000
197 -4.4799 2.00000
198 -4.4609 2.00000
199 -4.4420 2.00000
200 -4.4262 2.00000
201 -4.3945 2.00000
202 -4.3737 2.00000
203 -4.3590 2.00000
204 -4.3321 2.00000
205 -4.2962 2.00000
206 -4.2920 2.00000
207 -4.2514 2.00000
208 -4.2372 2.00000
209 -4.2329 2.00000
210 -4.2126 2.00000
211 -4.2086 2.00000
212 -4.1762 2.00000
213 -4.1638 2.00000
214 -4.1618 2.00000
215 -4.1302 2.00000
216 -4.0870 2.00000
217 -4.0490 2.00000
218 -4.0201 2.00000
219 -3.9965 2.00000
220 -3.9874 2.00000
221 -3.9788 2.00000
222 -3.9545 2.00000
223 -3.9211 2.00000
224 -3.9210 2.00000
225 -3.8855 2.00000
226 -3.8817 2.00000
227 -3.8337 2.00000
228 -3.8281 2.00000
229 -3.7970 2.00000
230 -3.7949 2.00000
231 -3.7363 2.00000
232 -3.7311 2.00000
233 -3.7148 2.00000
234 -3.6969 2.00000
235 -3.6837 2.00000
236 -3.6472 2.00000
237 -3.6351 2.00000
238 -3.5934 2.00000
239 -3.5768 2.00000
240 -3.5428 2.00000
241 -3.5259 2.00000
242 -3.4939 2.00000
243 -3.4440 2.00000
244 -3.4134 2.00000
245 -3.3910 2.00000
246 -3.3530 2.00000
247 -3.3411 2.00000
248 -3.3090 2.00000
249 -3.2818 2.00000
250 -3.2670 2.00000
251 -3.2616 2.00000
252 -3.2501 2.00000
253 -3.2233 2.00000
254 -3.2004 2.00000
255 -3.1856 2.00000
256 -3.1681 2.00000
257 -3.1636 2.00000
258 -3.1316 2.00000
259 -3.1291 2.00000
260 -3.0911 2.00000
261 -3.0780 2.00000
262 -3.0544 2.00000
263 -3.0178 2.00000
264 -3.0091 2.00000
265 -2.9968 2.00000
266 -2.9543 2.00000
267 -2.9455 2.00000
268 -2.9189 2.00000
269 -2.9034 2.00000
270 -2.8949 2.00000
271 -2.8527 2.00000
272 -2.7814 2.00000
273 -2.7416 2.00000
274 -2.6841 2.00000
275 -2.5769 2.00000
276 -2.5612 2.00000
277 -2.5434 2.00000
278 -2.5393 2.00000
279 -2.5059 2.00000
280 -1.2352 1.99986
281 3.1907 -0.00000
282 3.4781 -0.00000
283 4.0137 -0.00000
284 4.0512 -0.00000
285 4.0890 -0.00000
286 4.1102 -0.00000
287 4.1250 -0.00000
288 4.1879 -0.00000
289 4.4079 0.00000
290 4.4790 0.00000
291 4.6314 0.00000
292 4.7040 0.00000
293 4.8383 0.00000
294 4.9870 0.00000
295 5.0945 0.00000
296 5.2266 0.00000
297 5.3138 0.00000
298 5.3891 0.00000
299 5.5019 0.00000
300 5.6128 0.00000
301 5.6445 0.00000
302 5.6623 0.00000
303 5.7013 0.00000
304 5.8494 0.00000
305 5.9636 0.00000
306 5.9786 0.00000
307 6.0742 0.00000
308 6.1135 0.00000
309 6.1258 0.00000
310 6.2112 0.00000
311 6.2558 0.00000
312 6.2838 0.00000
313 6.3364 0.00000
314 6.3791 0.00000
315 6.3961 0.00000
316 6.4360 0.00000
317 6.4635 0.00000
318 6.4917 0.00000
319 6.5331 0.00000
320 6.5593 0.00000
321 6.5713 0.00000
322 6.6278 0.00000
323 6.6509 0.00000
324 6.6819 0.00000
325 6.7170 0.00000
326 6.7427 0.00000
327 6.7513 0.00000
328 6.7652 0.00000
329 6.8170 0.00000
330 6.8386 0.00000
331 6.8672 0.00000
332 6.8840 0.00000
333 6.9046 0.00000
334 6.9150 0.00000
335 6.9391 0.00000
336 6.9478 0.00000
337 6.9725 0.00000
338 6.9939 0.00000
339 7.0190 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
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.990 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.990 -0.000 0.000 14.911 -0.001 0.000
-0.000 -0.000 -0.000 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 0.199 0.019 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.117 -0.013 -0.041 0.047 0.005 0.019
0.199 -0.117 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 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -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 57652.81099 57588.00421-69190.30337 -76.51126 428.80755 -171.42086
Hartree 67574.94725 67272.75803-56884.03858 -2.38375 463.99097 -112.07548
E(xc) -2611.05808 -2609.66078 -2611.15741 0.63696 -0.12132 -0.47492
Local ************************118168.92726 88.40054 -912.65667 249.54872
n-local -800.21932 -794.74958 -782.00189 -10.76486 -5.00817 1.06040
augment 335.24810 332.09825 329.92376 0.64062 1.78623 1.99750
Kinetic 10529.29623 10479.16225 10444.10705 7.92006 27.48884 28.24396
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5459039 -23.2811705 -40.9459830 7.9383135 4.2874244 -3.1206852
in kB -12.6372905 -16.7680683 -29.4910018 5.7175039 3.0879816 -2.2476474
external PRESSURE = -19.6321202 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
-----------------------------------------------------------------------------------------------
0.467E+01 0.111E+02 0.734E+02 -.418E+01 -.103E+02 -.733E+02 -.460E+00 -.756E+00 -.212E-01 -.516E-04 -.108E-03 -.268E-03
0.241E+01 0.781E+01 0.231E+03 -.256E+01 -.761E+01 -.231E+03 0.754E-01 -.262E+00 -.299E+00 0.108E-04 -.260E-04 0.184E-03
0.467E+02 0.567E+02 -.454E+03 -.464E+02 -.578E+02 0.454E+03 -.395E+00 0.112E+01 -.129E+00 0.828E-04 -.237E-03 0.432E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.508E-04 -.218E-04 0.181E-03
0.167E+02 -.105E+01 -.775E+02 -.140E+02 0.232E+01 0.780E+02 -.272E+01 -.739E+00 -.103E+01 -.739E-04 -.578E-05 -.403E-03
0.818E+01 0.273E+00 0.375E+03 -.800E+01 -.901E-01 -.375E+03 -.184E+00 -.171E+00 0.301E+00 -.221E-04 -.638E-04 0.467E-03
-.485E+01 0.210E+01 -.214E+03 -.156E+01 0.315E+00 0.215E+03 0.641E+01 -.241E+01 -.901E+00 -.196E-04 0.382E-04 -.123E-03
-.524E+00 0.124E-02 0.740E+02 0.411E+00 -.166E+00 -.738E+02 0.136E-01 -.313E-01 0.306E-01 -.118E-04 0.950E-04 -.202E-03
-.221E+00 0.560E+01 0.228E+03 0.970E-01 -.525E+01 -.227E+03 0.885E-01 -.345E+00 -.253E+00 0.401E-05 0.186E-04 0.220E-03
0.263E+02 -.676E+02 -.458E+03 -.289E+02 0.663E+02 0.457E+03 0.257E+01 0.138E+01 0.190E+01 -.145E-04 0.285E-03 0.643E-03
0.320E+01 -.145E+02 0.509E+03 -.343E+01 0.171E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.703E-04 0.216E-03 0.496E-04
0.875E+01 0.175E+01 -.105E+03 -.830E+01 -.243E+01 0.104E+03 0.627E-01 0.389E+00 0.120E+01 -.630E-04 0.335E-04 -.365E-03
0.665E+01 -.217E+01 0.373E+03 -.659E+01 0.216E+01 -.374E+03 -.729E-01 -.241E-01 0.387E+00 -.362E-04 0.692E-04 0.454E-03
0.601E+01 0.266E+02 -.269E+03 -.529E+01 -.247E+02 0.271E+03 -.707E+00 -.198E+01 -.157E+01 0.661E-04 -.172E-04 -.523E-04
-.387E+01 -.163E+01 0.818E+02 0.393E+01 0.116E+01 -.823E+02 -.390E-01 0.418E+00 0.253E+00 0.528E-04 -.107E-03 -.273E-03
-.660E+01 0.635E+01 0.227E+03 0.658E+01 -.608E+01 -.227E+03 0.843E-01 -.307E+00 0.254E+00 0.171E-06 -.105E-04 0.186E-03
-.481E+02 0.862E+02 -.494E+03 0.450E+02 -.825E+02 0.491E+03 0.307E+01 -.369E+01 0.241E+01 -.276E-04 -.153E-03 0.192E-03
-.593E+01 -.431E+01 0.511E+03 0.554E+01 0.711E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 -.909E-05 -.529E-04 0.244E-03
0.182E+01 -.168E+02 -.635E+02 -.249E+01 0.180E+02 0.630E+02 0.387E+00 -.374E+00 0.197E+00 0.826E-04 0.452E-04 -.454E-03
-.129E+01 0.709E+00 0.381E+03 0.133E+01 -.675E+00 -.381E+03 -.186E-01 0.288E-01 -.322E+00 0.624E-04 -.950E-04 0.448E-03
-.130E+02 -.238E+02 -.227E+03 0.156E+02 0.235E+02 0.226E+03 -.264E+01 0.360E+00 0.165E+01 0.464E-04 0.283E-04 -.176E-03
-.252E+01 -.856E+01 0.749E+02 0.234E+01 0.757E+01 -.746E+02 0.123E+00 0.912E+00 -.196E+00 0.175E-04 0.647E-04 -.170E-03
-.108E+00 0.449E+01 0.232E+03 0.479E+00 -.427E+01 -.233E+03 -.308E+00 -.201E+00 0.252E+00 0.175E-05 0.174E-04 0.217E-03
-.412E+02 -.759E+02 -.478E+03 0.367E+02 0.772E+02 0.482E+03 0.452E+01 -.140E+01 -.337E+01 -.866E-04 0.172E-03 0.600E-03
-.668E+01 -.680E+01 0.512E+03 0.615E+01 0.959E+01 -.514E+03 0.570E+00 -.280E+01 0.160E+01 -.190E-04 0.212E-03 0.145E-03
-.305E+01 0.454E+01 -.103E+03 0.199E+01 -.603E+01 0.101E+03 0.140E+01 0.848E+00 0.237E+01 0.525E-04 -.378E-04 -.358E-03
-.268E+01 -.642E+01 0.385E+03 0.247E+01 0.606E+01 -.385E+03 0.211E+00 0.371E+00 -.550E-01 0.631E-04 0.914E-04 0.436E-03
-.239E+02 0.126E+02 -.280E+03 0.216E+02 -.137E+02 0.279E+03 0.234E+01 0.113E+01 0.824E+00 -.417E-04 -.290E-04 -.970E-04
-.268E+02 0.220E+02 -.555E+03 0.304E+02 -.215E+02 0.552E+03 -.364E+01 -.435E+00 0.237E+01 0.629E-04 0.198E-03 0.621E-03
-.360E+01 0.730E+02 -.570E+03 0.134E+01 -.713E+02 0.567E+03 0.225E+01 -.177E+01 0.250E+01 -.116E-03 -.844E-04 0.744E-03
0.172E+02 -.187E+02 -.564E+03 -.142E+02 0.191E+02 0.562E+03 -.253E+01 -.557E+00 0.171E+01 -.657E-04 0.226E-03 0.103E-02
0.767E+02 -.484E+02 0.903E+03 -.965E+02 0.415E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.182E-04 -.263E-03 -.276E-03
0.509E+02 -.242E+02 -.116E+03 -.613E+02 0.363E+02 0.129E+03 0.103E+02 -.122E+02 -.126E+02 -.235E-03 -.217E-03 -.482E-03
0.108E+03 0.535E+01 0.458E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.172E+01 -.230E+00 -.263E-04 -.889E-04 0.559E-03
0.896E+02 0.982E+02 -.341E+03 -.984E+02 -.108E+03 0.323E+03 0.882E+01 0.997E+01 0.188E+02 -.895E-04 -.441E-03 0.147E-03
-.378E+02 0.794E+02 0.863E+03 0.312E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.336E-04 -.105E-03 -.423E-03
-.621E+02 -.292E+02 0.696E+02 0.805E+02 0.388E+02 -.786E+02 -.184E+02 -.976E+01 0.897E+01 -.169E-03 -.169E-03 -.586E-03
-.856E+02 0.648E+01 0.447E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.498E-01 0.185E-04 -.117E-03 0.616E-03
0.372E+02 -.272E+02 -.617E+03 -.301E+02 0.137E+02 0.632E+03 -.710E+01 0.135E+02 -.153E+02 0.977E-06 0.272E-03 0.611E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.439E+01 -.480E-04 -.270E-04 0.602E-03
0.654E+02 -.105E+02 -.907E+02 -.794E+02 0.762E+01 0.751E+02 0.135E+02 0.227E+01 0.168E+02 0.210E-03 0.172E-04 -.834E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.441E+01 -.120E-03 -.124E-03 0.545E-03
0.478E+02 -.925E+02 -.327E+03 -.530E+02 0.110E+03 0.344E+03 0.514E+01 -.174E+02 -.161E+02 -.206E-03 -.193E-05 -.483E-03
-.212E+02 0.978E+02 0.159E+03 0.280E+02 -.119E+03 -.150E+03 -.682E+01 0.217E+02 -.896E+01 0.675E-06 -.968E-04 -.143E-03
0.790E+02 0.878E+02 -.861E+03 -.821E+02 -.712E+02 0.891E+03 0.305E+01 -.166E+02 -.306E+02 0.251E-03 -.453E-03 0.620E-03
-.257E+02 -.454E+02 0.303E+03 0.322E+02 0.585E+02 -.314E+03 -.653E+01 -.131E+02 0.107E+02 -.563E-04 -.180E-03 0.666E-04
-.571E+02 0.109E+03 -.952E+03 0.603E+02 -.116E+03 0.975E+03 -.320E+01 0.694E+01 -.227E+02 -.502E-04 0.152E-03 0.619E-03
0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.205E+02 0.179E-03 -.343E-03 0.692E-04
0.717E+02 -.458E+02 -.700E+02 -.871E+02 0.549E+02 0.793E+02 0.151E+02 -.902E+01 -.974E+01 -.109E-03 0.198E-03 -.528E-03
0.103E+03 -.244E+00 0.455E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.151E+01 -.421E+00 -.312E-05 0.119E-03 0.607E-03
-.656E+02 -.167E+02 -.449E+03 0.832E+02 0.569E+01 0.438E+03 -.176E+02 0.110E+02 0.110E+02 0.555E-04 0.476E-03 0.236E-03
-.457E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.103E-03 0.374E-03 -.564E-03
-.520E+02 -.407E+02 0.581E+02 0.666E+02 0.513E+02 -.690E+02 -.146E+02 -.104E+02 0.109E+02 -.131E-03 0.196E-03 -.301E-03
-.891E+02 0.392E+01 0.447E+03 0.111E+03 -.565E+01 -.447E+03 -.219E+02 0.171E+01 -.173E+00 0.557E-05 0.504E-04 0.649E-03
-.630E+02 0.771E+02 -.698E+03 0.835E+02 -.848E+02 0.715E+03 -.205E+02 0.775E+01 -.170E+02 -.199E-04 -.183E-03 0.501E-03
0.995E+01 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.250E+01 -.601E-04 0.261E-03 0.556E-03
0.498E+02 0.316E+02 -.144E+03 -.620E+02 -.349E+02 0.127E+03 0.123E+02 0.323E+01 0.173E+02 0.115E-03 0.459E-04 -.418E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.374E+01 -.163E-03 0.119E-03 0.458E-03
0.575E+02 0.183E+02 -.403E+03 -.690E+02 -.170E+02 0.419E+03 0.115E+02 -.131E+01 -.162E+02 -.102E-03 0.663E-04 -.315E-03
-.354E+02 0.764E+02 0.130E+03 0.449E+02 -.955E+02 -.117E+03 -.935E+01 0.191E+02 -.132E+02 0.277E-04 0.107E-03 -.143E-03
-.414E+02 -.395E+02 0.345E+03 0.522E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.740E-05 0.574E-04 0.217E-03
-.103E+03 -.618E+02 -.950E+03 0.113E+03 0.690E+02 0.975E+03 -.101E+02 -.710E+01 -.244E+02 0.623E-04 0.276E-03 0.137E-02
0.684E+02 -.481E+02 0.909E+03 -.898E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.648E-04 -.233E-03 -.162E-03
0.536E+02 -.169E+02 -.116E+03 -.667E+02 0.306E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.254E-03 -.254E-03 -.617E-03
0.599E+02 0.410E+02 0.545E+03 -.761E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.122E+02 0.775E-04 -.882E-04 0.666E-03
-.223E+02 0.110E+03 -.349E+03 0.123E+02 -.125E+03 0.330E+03 0.101E+02 0.145E+02 0.188E+02 0.239E-03 -.325E-03 -.125E-03
-.578E+02 0.822E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.294E-03 -.146E-03 -.297E-03
-.786E+02 -.456E+02 0.118E+03 0.966E+02 0.571E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.561E-04 -.149E-03 -.545E-03
-.328E+02 0.437E+02 0.344E+03 0.400E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 0.168E-04 -.133E-03 0.446E-03
-.822E+02 -.105E+03 -.495E+03 0.920E+02 0.129E+03 0.489E+03 -.971E+01 -.237E+02 0.596E+01 -.141E-03 -.144E-04 0.338E-03
0.590E-01 0.701E+02 0.696E+03 0.367E+00 -.869E+02 -.700E+03 -.380E+00 0.168E+02 0.369E+01 0.706E-04 -.131E-03 0.534E-03
0.576E+01 0.624E+02 -.127E+03 -.101E+02 -.786E+02 0.113E+03 0.541E+01 0.159E+02 0.124E+02 -.243E-03 -.194E-03 -.317E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.486E+01 0.510E-04 -.184E-03 0.649E-03
-.958E+01 -.145E+03 -.316E+03 0.212E+01 0.166E+03 0.330E+03 0.747E+01 -.211E+02 -.137E+02 0.268E-03 0.559E-04 -.470E-03
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.207E-04 -.543E-04 -.109E-04
0.125E+02 0.211E+03 -.908E+03 -.182E+02 -.235E+03 0.923E+03 0.568E+01 0.240E+02 -.159E+02 -.148E-03 -.376E-03 0.769E-03
-.144E+02 -.616E+02 0.290E+03 0.178E+02 0.779E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.784E-04 -.123E-03 0.810E-04
0.755E+02 0.116E+03 -.100E+04 -.886E+02 -.118E+03 0.103E+04 0.132E+02 0.219E+01 -.303E+02 0.131E-03 -.474E-03 0.133E-02
0.704E+02 -.467E+02 0.905E+03 -.925E+02 0.409E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.266E-04 -.363E-03 0.130E-03
0.473E+02 -.595E+02 -.110E+03 -.584E+02 0.717E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.200E-03 0.242E-03 -.627E-03
0.622E+02 0.448E+02 0.563E+03 -.781E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.601E-04 0.805E-04 0.743E-03
-.332E+02 0.440E+01 -.494E+03 0.366E+02 -.199E+02 0.483E+03 -.337E+01 0.155E+02 0.109E+02 -.134E-03 0.342E-03 0.457E-03
-.554E+02 0.822E+02 0.856E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.186E-03 0.390E-03 -.350E-03
-.599E+02 -.360E+02 0.812E+02 0.750E+02 0.480E+02 -.943E+02 -.151E+02 -.119E+02 0.130E+02 -.203E-05 0.149E-03 -.223E-03
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.441E-04 0.115E-03 0.497E-03
-.108E+03 0.589E+02 -.650E+03 0.126E+03 -.669E+02 0.658E+03 -.182E+02 0.805E+01 -.790E+01 -.124E-03 -.254E-03 0.100E-03
0.456E+01 0.491E+02 0.702E+03 -.462E+01 -.641E+02 -.705E+03 0.118E+00 0.150E+02 0.391E+01 0.871E-04 0.307E-03 0.426E-03
0.420E+02 0.631E+02 -.178E+03 -.556E+02 -.777E+02 0.162E+03 0.130E+02 0.151E+02 0.172E+02 -.165E-04 0.238E-03 -.470E-03
0.110E+01 -.922E+02 0.655E+03 -.327E+01 0.113E+03 -.651E+03 0.213E+01 -.205E+02 -.387E+01 0.803E-04 0.145E-03 0.519E-03
0.252E+02 0.178E+02 -.388E+03 -.355E+02 -.116E+02 0.401E+03 0.104E+02 -.622E+01 -.123E+02 0.127E-03 -.421E-04 -.277E-03
-.363E+02 0.226E+02 0.127E+03 0.460E+02 -.301E+02 -.113E+03 -.977E+01 0.742E+01 -.144E+02 -.629E-04 0.107E-03 -.137E-04
0.349E+02 -.880E+02 -.618E+03 -.448E+02 0.860E+02 0.595E+03 0.989E+01 0.187E+01 0.238E+02 0.957E-04 0.576E-03 0.116E-02
-.229E+02 -.528E+02 0.302E+03 0.285E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.548E-04 0.103E-03 0.241E-03
0.961E+02 -.140E+03 -.853E+03 -.107E+03 0.153E+03 0.869E+03 0.112E+02 -.127E+02 -.160E+02 -.155E-03 0.595E-03 0.162E-02
0.367E+01 0.101E+03 -.959E+03 -.102E+01 -.107E+03 0.980E+03 -.249E+01 0.581E+01 -.206E+02 -.113E-03 0.239E-04 0.153E-02
0.447E+01 0.880E+01 -.482E+03 -.261E+02 0.137E+02 0.474E+03 0.216E+02 -.227E+02 0.751E+01 0.203E-03 -.284E-03 0.435E-03
-.777E+02 -.161E+03 -.948E+03 0.103E+03 0.153E+03 0.976E+03 -.258E+02 0.748E+01 -.280E+02 -.382E-03 -.264E-03 0.805E-03
-.920E+02 0.820E+01 -.924E+03 0.114E+03 0.228E+02 0.935E+03 -.219E+02 -.310E+02 -.102E+02 -.607E-04 0.236E-03 0.166E-02
0.959E+02 -.157E+03 -.729E+03 -.105E+03 0.183E+03 0.706E+03 0.901E+01 -.265E+02 0.226E+02 0.624E-04 0.386E-03 0.129E-02
-.485E+02 -.282E+01 -.928E+03 0.238E+02 0.245E+01 0.955E+03 0.245E+02 0.655E+00 -.274E+02 -.195E-03 0.241E-03 0.149E-02
0.127E+03 -.115E+03 -.741E+03 -.157E+03 0.132E+03 0.773E+03 0.303E+02 -.168E+02 -.305E+02 -.602E-03 0.311E-03 0.118E-02
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.258E-04 -.858E-04 -.493E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.101E-04 -.170E-04 -.153E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 -.703E-05 -.407E-04 -.222E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.269E-04 0.695E-04 -.227E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.988E-07 -.613E-04 -.318E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.291E-04 -.393E-04 -.942E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.240E-04 -.379E-04 -.361E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.293E-04 0.781E-04 -.164E-03
-.333E+02 0.385E+02 -.271E+02 0.391E+02 -.415E+02 0.227E+02 -.575E+01 0.296E+01 0.439E+01 0.415E-04 -.621E-04 -.235E-04
0.449E+02 0.551E+02 -.967E+02 -.507E+02 -.598E+02 0.934E+02 0.580E+01 0.469E+01 0.328E+01 -.104E-04 -.979E-04 0.421E-04
0.462E+02 -.765E+02 -.146E+03 -.511E+02 0.831E+02 0.146E+03 0.489E+01 -.670E+01 0.446E+00 -.102E-03 -.346E-04 0.146E-03
-.243E+02 0.749E+02 -.163E+03 0.267E+02 -.827E+02 0.163E+03 -.239E+01 0.778E+01 -.508E+00 0.417E-04 0.225E-04 0.258E-03
0.371E+02 -.181E+00 -.194E+03 -.418E+02 -.271E+01 0.200E+03 0.489E+01 0.286E+01 -.600E+01 0.209E-04 0.526E-04 0.284E-03
-.914E+02 -.457E+01 -.156E+03 0.992E+02 0.519E+01 0.157E+03 -.806E+01 -.528E+00 -.798E+00 -.586E-04 0.519E-04 0.187E-03
-.527E+02 0.182E+02 -.142E+03 0.597E+02 -.216E+02 0.144E+03 -.711E+01 0.355E+01 -.183E+01 -.123E-03 0.491E-04 0.156E-03
0.293E+02 -.290E+02 -.676E+02 -.303E+02 0.291E+02 0.590E+02 0.924E+00 -.772E-01 0.840E+01 -.775E-04 0.729E-04 0.301E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.317E+02 0.101E+03 0.373E-12 0.284E-13 -.218E-11 0.135E+03 0.318E+02 -.101E+03 -.544E-03 0.122E-02 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.030029 0.084522 0.025543
3.63426 1.19171 7.19257 -0.076415 -0.055302 -0.095217
2.93546 0.84722 14.24883 -0.025350 0.015617 0.002282
0.97123 3.85722 3.50329 -0.011461 -0.027562 -0.042130
0.90298 3.70573 10.83359 -0.011142 0.527436 -0.529603
3.41744 3.59745 5.35298 -0.004430 0.010651 -0.098039
3.35989 3.37002 12.56614 -0.000326 0.003349 0.019587
1.24822 6.13428 8.94548 -0.100257 -0.197120 0.207131
3.69168 6.06675 7.18110 -0.035868 0.006028 0.019892
3.28042 5.73784 14.51656 0.005049 0.068904 0.005240
1.09875 8.71490 3.43082 -0.002051 -0.012045 -0.057137
0.85291 8.51974 10.85694 0.512536 -0.288643 0.039161
3.49687 8.47842 5.34982 -0.013498 -0.034853 -0.102536
3.37862 8.15303 12.64029 0.011717 -0.055265 0.015775
6.08082 1.67149 9.05690 0.018417 -0.051304 -0.231742
8.46497 0.94761 7.21716 0.065960 -0.031139 -0.132388
7.93074 1.19325 14.45217 -0.004565 -0.015142 -0.044021
5.80672 3.57953 3.47663 0.043430 -0.015579 -0.030702
5.83939 4.12208 10.79654 -0.276100 0.858311 -0.247697
8.24510 3.37049 5.37307 0.016925 0.061836 -0.101798
8.16577 3.44502 12.55411 -0.002030 -0.019209 0.004004
6.15272 6.59847 9.01979 -0.058503 -0.081018 0.096703
8.52731 5.87548 7.14392 0.061960 0.015125 0.004814
7.99873 6.39824 15.23003 0.023704 -0.083218 -0.124429
5.87792 8.45681 3.45466 0.041744 -0.007118 -0.020859
5.74215 8.99612 10.84903 0.347586 -0.643425 0.541212
8.34349 8.26946 5.30158 -0.000949 0.011061 -0.124923
8.19913 8.35276 12.75589 0.006937 -0.050820 -0.011818
9.41346 3.77000 15.24563 0.014007 0.014234 0.056949
5.27778 2.07461 15.18766 -0.007800 -0.015335 -0.018712
5.59509 4.94607 16.28177 0.451161 -0.114505 0.000561
0.68906 0.15158 2.41805 -0.010496 -0.018818 0.026658
0.78567 0.28331 10.26951 -0.096355 -0.032534 0.023155
2.92915 2.34931 6.28508 0.005217 0.003006 0.044144
2.93137 1.81502 12.92793 -0.065985 -0.060028 -0.027733
1.49618 2.62137 2.51760 0.004422 0.040276 0.017072
1.51343 2.69829 9.71899 -0.026971 -0.156561 -0.055158
4.06631 4.77389 6.27283 0.021705 -0.067114 -0.000793
3.50551 4.24238 13.94569 -0.036365 -0.038521 -0.088945
4.52441 3.01355 4.30959 0.028554 -0.022248 0.021119
4.36128 3.65678 11.25752 -0.490939 -0.650459 1.207475
2.16173 4.24702 4.55125 -0.035854 0.020259 0.028127
1.92891 3.96604 12.03204 -0.012423 0.001152 -0.039585
2.59657 0.68791 8.34404 0.014655 -0.004064 -0.001864
1.45879 0.69483 14.91935 -0.023224 -0.027309 -0.042413
0.12807 1.41329 7.87155 -0.025548 0.025545 -0.006406
8.72449 2.25590 15.43123 0.017204 0.030874 0.016489
0.48642 5.07362 2.56712 -0.004439 -0.018701 0.030658
0.68239 5.13945 10.10047 -0.274003 0.148982 -0.446418
2.99592 7.23511 6.28094 -0.014077 0.044812 0.001304
3.76933 6.71094 13.28423 -0.001911 0.036682 -0.056919
1.60715 7.43449 2.49554 0.003304 0.004433 0.028148
1.39514 7.58721 9.65202 -0.052021 0.126590 -0.001642
4.10124 9.67208 6.28252 0.020186 -0.021433 0.033257
3.66051 9.19965 13.84923 -0.017037 0.029838 -0.009997
4.63566 7.89038 4.34491 0.009705 0.003252 0.040702
4.27747 8.48321 11.32740 0.161527 -0.098924 -0.002516
2.26703 9.11407 4.49902 -0.012830 0.024755 0.041913
1.82769 8.37810 12.16799 -0.024611 -0.071172 -0.033684
2.69151 5.62938 8.39388 0.060368 0.018422 -0.059221
0.27148 6.26216 7.65740 -0.010164 0.060049 -0.070580
9.01351 5.24102 15.91994 -0.013897 0.035530 -0.018658
5.42859 9.62889 2.44543 0.011583 -0.014207 0.019730
5.59987 0.78541 10.34024 0.068951 -0.054164 0.247177
7.95691 1.90265 6.00586 -0.025680 0.019459 0.050066
7.65043 1.96043 13.02706 0.028311 0.013525 0.041830
6.33020 2.31104 2.53359 -0.014772 0.026528 0.014872
6.41125 3.16724 9.60722 0.080991 -0.051075 0.202457
8.55761 4.33848 6.64003 -0.012171 -0.084979 -0.024129
8.99256 4.17862 13.72371 0.060888 0.012523 -0.003322
9.49345 3.21236 4.35201 0.046159 -0.033047 0.011160
9.21417 3.18482 11.40914 1.115296 -0.317064 -1.741004
6.97112 3.95283 4.55476 -0.038289 0.012938 0.023508
6.87344 4.24679 12.04934 0.009829 0.016913 0.004154
7.38561 0.95345 8.42688 -0.092077 0.027060 0.090076
6.50785 0.95079 15.24326 -0.038486 -0.058837 -0.057853
4.94423 1.81539 7.91366 0.080302 0.017268 0.096323
3.82140 1.43655 15.50264 0.078455 0.063023 -0.065730
5.39188 4.76836 2.47371 -0.006892 -0.005766 -0.001517
5.71996 5.64559 10.25988 -0.200374 0.059276 -0.330683
8.04192 6.78240 5.88734 -0.032951 0.036894 0.012779
8.20602 7.01019 13.70265 0.082041 -0.023740 0.082905
6.37031 7.17392 2.51569 0.011559 0.021108 0.020721
6.31022 8.09821 9.62411 -0.006174 0.126119 -0.042515
8.65981 9.20799 6.59356 0.012741 -0.018319 0.031855
8.64100 9.54120 13.90879 0.030103 0.058421 0.000818
9.59077 8.13619 4.28109 0.058029 -0.028028 0.028522
9.11864 8.07752 11.38299 -0.650059 0.500763 1.594533
7.07350 8.86620 4.48648 -0.047789 0.038987 0.008916
6.74949 8.83476 12.16159 0.051711 -0.002327 0.036211
7.55532 6.06459 8.42570 -0.024822 -0.007109 0.005557
6.57998 5.60434 15.15322 -0.009576 -0.158340 -0.084059
5.06044 6.64361 7.82687 0.012946 0.021954 -0.036221
4.18071 5.69498 15.92086 -0.212941 0.089927 -0.059139
5.50132 3.31824 16.18554 0.160532 0.073268 -0.101312
5.26962 2.58416 13.61534 -0.039395 -0.143912 -0.015186
8.07514 7.57571 16.36387 -0.032279 -0.064843 -0.031045
1.19039 3.56021 15.76443 0.034055 -0.006674 -0.024072
1.78918 6.30884 14.83273 0.010250 0.011912 0.089864
6.22560 5.14631 17.80190 -0.174815 0.283146 -0.295026
3.92202 6.46037 18.52397 -0.184752 0.207333 0.954174
0.99677 1.09538 2.51430 0.003556 -0.015647 -0.014932
1.93781 2.90544 1.70088 0.007742 -0.015671 -0.007323
0.92650 5.96792 2.56807 0.010460 0.010993 -0.013082
2.03831 7.68318 1.66149 0.000722 -0.016499 0.001223
5.76374 0.82128 2.53251 0.003582 -0.014820 -0.029531
6.70644 2.57656 1.67841 0.000243 -0.011990 -0.000023
5.76637 5.69054 2.53888 0.013901 0.018119 -0.013173
6.75992 7.42664 1.66255 0.004033 -0.020121 0.001426
6.00285 2.19976 13.08531 0.007026 -0.028064 -0.066261
0.77695 0.13281 14.50262 -0.040567 -0.020050 -0.000189
7.49255 8.34909 16.28057 0.001917 -0.021815 -0.006469
1.45640 2.61902 15.81099 0.019297 -0.017410 0.001133
1.22981 5.95201 15.54617 0.177874 -0.029776 0.116522
7.19989 5.20790 17.86392 -0.290427 0.092704 -0.028615
4.77930 6.02920 18.71192 -0.133506 0.148260 -0.061514
3.84884 6.45406 17.55989 -0.104403 0.030830 -0.257379
-----------------------------------------------------------------------------------
total drift: 0.032574 0.078543 -0.002485
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8040391677 eV
energy without entropy= -846.8156350311 energy(sigma->0) = -846.80790446
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.995 0.528 2.147
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.962 0.488 2.070
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.109
13 0.619 0.975 0.508 2.102
14 0.621 0.978 0.510 2.109
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.558 2.227
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 2.030
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.624 0.958 0.476 2.058
30 0.629 0.982 0.498 2.109
31 0.622 0.961 0.483 2.066
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.222
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 4.233
39 1.236 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.004 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.985 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.194
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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.956 0.007 4.203
77 1.231 3.005 0.005 4.241
78 1.245 2.969 0.008 4.222
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 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.986 0.006 4.232
93 1.231 3.007 0.005 4.242
94 1.236 2.975 0.006 4.216
95 1.234 2.997 0.005 4.236
96 1.245 2.984 0.010 4.239
97 1.243 2.955 0.011 4.209
98 1.245 2.959 0.011 4.215
99 1.241 2.966 0.010 4.217
100 1.240 2.957 0.010 4.207
101 1.247 2.949 0.015 4.211
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 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.149 0.006 0.000 0.155
116 0.154 0.006 0.000 0.160
117 0.158 0.006 0.000 0.164
--------------------------------------------------
tot 108.12 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1088.437
User time (sec): 899.002
System time (sec): 189.435
Elapsed time (sec): 1088.859
Maximum memory used (kb): 945072.
Average memory used (kb): N/A
Minor page faults: 316491
Major page faults: 0
Voluntary context switches: 22746