./iterations/neb0_image03_iter16_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 00:39:11
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 0.303 0.088 0.609- 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 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.331 0.591 0.618- 39 1.61 99 1.64 51 1.65 94 1.70
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 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 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 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.545- 82 1.64 90 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.649- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.570 0.511 0.698- 92 1.64 95 1.66 94 1.67 100 1.71
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 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 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 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 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 0.378 0.687 0.564- 14 1.62 10 1.65
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 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
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 0.923 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 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 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 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 0.097 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.63 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 0.837 0.718 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 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.649- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.424 0.589 0.680- 31 1.67 10 1.70
95 0.566 0.342 0.692- 30 1.62 31 1.66
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.63
99 0.172 0.644 0.628- 114 0.97 10 1.64
100 0.651 0.513 0.763- 115 1.00 31 1.71
101 0.396 0.669 0.790- 116 0.93 117 0.97
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.226 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.97
115 0.751 0.528 0.769- 100 1.00
116 0.476 0.622 0.797- 101 0.93
117 0.375 0.680 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
0.302617060 0.088101130 0.608771370
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344118950 0.346298830 0.536243320
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.330500140 0.590814150 0.618226760
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344819130 0.839107900 0.539040590
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814242440 0.121385560 0.616699170
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837423980 0.352706600 0.535826220
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818500480 0.656209630 0.650772140
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840508510 0.855534530 0.544556340
0.964948780 0.386622940 0.650854310
0.543263940 0.214558330 0.649169450
0.570061480 0.511447650 0.698492850
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300898610 0.186427880 0.552113000
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357733690 0.437285290 0.594928080
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197341850 0.406922990 0.513510260
0.266469850 0.070596270 0.356161400
0.151583280 0.070416150 0.637570540
0.013143400 0.145037230 0.335993460
0.896795960 0.229895280 0.658358540
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377982810 0.687184860 0.564038590
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376061060 0.944401520 0.591366630
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185861280 0.863994990 0.519607860
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.922817240 0.536999800 0.679407650
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784522310 0.200376330 0.556047650
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922169060 0.427825780 0.585791790
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704928870 0.435559680 0.514452740
0.757940430 0.097847130 0.359697430
0.668259210 0.097279120 0.650761600
0.507396410 0.186302410 0.337791170
0.392649720 0.149833410 0.662077240
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837000440 0.718354990 0.585062100
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886589460 0.977946870 0.593599860
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692152680 0.906400100 0.519151660
0.775356140 0.622372230 0.359647080
0.669812100 0.578797490 0.649351680
0.519321740 0.681792840 0.334086530
0.424252140 0.589158290 0.679596190
0.566405770 0.342159590 0.692268880
0.540917350 0.266960650 0.581995870
0.828637040 0.778632820 0.698659140
0.121290920 0.366425140 0.673609640
0.172242000 0.643718400 0.628239150
0.651245740 0.513432310 0.763070500
0.395668500 0.668821690 0.789657980
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
0.615142800 0.226415520 0.559112390
0.081870720 0.013525220 0.619301780
0.767384880 0.856694250 0.694615920
0.149237560 0.269881160 0.675356580
0.122688880 0.612117440 0.661828460
0.751398710 0.528451940 0.769143330
0.476069040 0.621789060 0.797362450
0.375454650 0.679859370 0.749523110
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
0.30261706 0.08810113 0.60877137
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34411895 0.34629883 0.53624332
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33050014 0.59081415 0.61822676
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34481913 0.83910790 0.53904059
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81424244 0.12138556 0.61669917
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83742398 0.35270660 0.53582622
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81850048 0.65620963 0.65077214
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84050851 0.85553453 0.54455634
0.96494878 0.38662294 0.65085431
0.54326394 0.21455833 0.64916945
0.57006148 0.51144765 0.69849285
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30089861 0.18642788 0.55211300
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35773369 0.43728529 0.59492808
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19734185 0.40692299 0.51351026
0.26646985 0.07059627 0.35616140
0.15158328 0.07041615 0.63757054
0.01314340 0.14503723 0.33599346
0.89679596 0.22989528 0.65835854
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37798281 0.68718486 0.56403859
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37606106 0.94440152 0.59136663
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18586128 0.86399499 0.51960786
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92281724 0.53699980 0.67940765
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78452231 0.20037633 0.55604765
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92216906 0.42782578 0.58579179
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70492887 0.43555968 0.51445274
0.75794043 0.09784713 0.35969743
0.66825921 0.09727912 0.65076160
0.50739641 0.18630241 0.33779117
0.39264972 0.14983341 0.66207724
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83700044 0.71835499 0.58506210
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88658946 0.97794687 0.59359986
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69215268 0.90640010 0.51915166
0.77535614 0.62237223 0.35964708
0.66981210 0.57879749 0.64935168
0.51932174 0.68179284 0.33408653
0.42425214 0.58915829 0.67959619
0.56640577 0.34215959 0.69226888
0.54091735 0.26696065 0.58199587
0.82863704 0.77863282 0.69865914
0.12129092 0.36642514 0.67360964
0.17224200 0.64371840 0.62823915
0.65124574 0.51343231 0.76307050
0.39566850 0.66882169 0.78965798
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
0.61514280 0.22641552 0.55911239
0.08187072 0.01352522 0.61930178
0.76738488 0.85669425 0.69461592
0.14923756 0.26988116 0.67535658
0.12268888 0.61211744 0.66182846
0.75139871 0.52845194 0.76914333
0.47606904 0.62178906 0.79736245
0.37545465 0.67985937 0.74952311
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94879747 0.85848560 14.26210085
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35320517 3.37444662 12.56293690
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.22049912 5.75708214 14.48361870
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36002794 8.17653589 12.62847045
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93423889 1.18281974 14.44783081
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16012724 3.43688598 12.55316522
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97573060 6.39431662 15.24608145
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19018388 8.33660223 12.75769168
9.40276970 3.76737765 15.24800650
5.29373768 2.09072503 15.20853414
5.55486148 4.98370956 16.36406697
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93205234 1.81661292 12.93472669
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48587155 4.26104780 13.93778468
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92296214 3.96518783 12.03035405
2.59656749 0.68791265 8.34403531
1.47707599 0.68615750 14.93679859
0.12807350 1.41328918 7.87154726
8.73866681 2.24017317 15.42381320
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68318546 6.69614917 13.21411559
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66445931 9.20255062 13.85434817
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81109179 8.41904366 12.17320667
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99222649 5.23269789 15.91694501
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64463644 1.95253108 13.02690641
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98591041 4.16887130 13.72374260
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86905249 4.24423290 12.05243417
7.38561409 0.95345375 8.42687629
6.51173159 0.94791887 15.24583452
4.94423299 1.81539030 7.91366344
3.82610452 1.46002469 15.51093371
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15600013 6.99988090 13.70664766
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63921141 9.52942724 13.90666757
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74455720 8.83225262 12.16251896
7.55531834 6.06459417 8.42569670
6.52686344 5.63998796 15.21280337
5.06043722 6.64360761 7.82687232
4.13404861 5.74094691 15.92136207
5.51923907 3.33411254 16.21825379
5.27087175 2.60135000 13.63481300
8.07450448 7.58724736 16.36796276
1.18189754 3.57056382 15.78111109
1.67838117 6.27259808 14.71818577
6.34594689 5.00304873 17.87697149
3.85552048 6.51721257 18.49985446
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99414829 2.20626528 13.09870616
0.79777449 0.13179407 14.50880393
7.47764383 8.34790291 16.27323950
1.45421854 2.62980839 15.82203784
1.19551971 5.96466821 15.50510538
7.32186948 5.14940481 18.01924381
4.63896907 6.05891157 18.68035232
3.65855026 6.62476726 17.55958757
--------------------------------------------------------------------------------------------------------
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 426156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12090. 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 1354
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) : 0.4229558E+04 (-0.2386134E+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 = 45877.91550212
-Hartree energ DENC = -75988.68360863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62932859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00975639
eigenvalues EBANDS = -1932.37294602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.55794886 eV
energy without entropy = 4229.54819247 energy(sigma->0) = 4229.55469673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4658369E+04 (-0.4561265E+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 = 45877.91550212
-Hartree energ DENC = -75988.68360863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62932859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01554728
eigenvalues EBANDS = -6590.74766774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.81098198 eV
energy without entropy = -428.82652926 energy(sigma->0) = -428.81616440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138001E+03 (-0.5115623E+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 = 45877.91550212
-Hartree energ DENC = -75988.68360863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62932859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05653933
eigenvalues EBANDS = -7104.58877226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.61109445 eV
energy without entropy = -942.66763378 energy(sigma->0) = -942.62994089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230735E+02 (-0.1226045E+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 = 45877.91550212
-Hartree energ DENC = -75988.68360863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62932859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05510159
eigenvalues EBANDS = -7116.89467979
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91843971 eV
energy without entropy = -954.97354131 energy(sigma->0) = -954.93680691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4053514E+00 (-0.4047967E+00)
number of electron 559.9999628 magnetization
augmentation part 51.9050082 magnetization
Broyden mixing:
rms(total) = 0.81134E+01 rms(broyden)= 0.81077E+01
rms(prec ) = 0.84262E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -75988.68360863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62932859
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.05446330
eigenvalues EBANDS = -7117.29939291
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32379113 eV
energy without entropy = -955.37825443 energy(sigma->0) = -955.34194556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1083051E+03 (-0.4720085E+02)
number of electron 559.9999692 magnetization
augmentation part 42.2476030 magnetization
Broyden mixing:
rms(total) = 0.37590E+01 rms(broyden)= 0.37567E+01
rms(prec ) = 0.37917E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77297.05327254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.61436557
PAW double counting = 45818.90011864 -45422.26162836
entropy T*S EENTRO = 0.01159621
eigenvalues EBANDS = -5760.86256618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01871355 eV
energy without entropy = -847.03030976 energy(sigma->0) = -847.02257895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4569116E+00 (-0.1451354E+01)
number of electron 559.9999696 magnetization
augmentation part 41.5679174 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2747
1.2747 1.2747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77502.98792153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.66473130
PAW double counting = 65323.83320375 -64926.84680380
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5565.86928072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56180200 eV
energy without entropy = -846.57339788 energy(sigma->0) = -846.56566729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3242934E+00 (-0.9597574E-01)
number of electron 559.9999694 magnetization
augmentation part 41.7790189 magnetization
Broyden mixing:
rms(total) = 0.59819E+00 rms(broyden)= 0.59818E+00
rms(prec ) = 0.61537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0855 1.0855 2.5026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77598.85439714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.58128930
PAW double counting = 75229.49479477 -74832.55935640
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5473.54410810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23750858 eV
energy without entropy = -846.24910446 energy(sigma->0) = -846.24137387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3807498E-01 (-0.4198981E-01)
number of electron 559.9999695 magnetization
augmentation part 41.7071005 magnetization
Broyden mixing:
rms(total) = 0.86324E-01 rms(broyden)= 0.86277E-01
rms(prec ) = 0.96385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
2.5168 1.0351 1.0351 1.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77723.35371812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49290068
PAW double counting = 83075.16306276 -82678.79902663
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5354.34692128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19943360 eV
energy without entropy = -846.21102947 energy(sigma->0) = -846.20329889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.6544616E-02 (-0.6979973E-02)
number of electron 559.9999695 magnetization
augmentation part 41.6647400 magnetization
Broyden mixing:
rms(total) = 0.59587E-01 rms(broyden)= 0.59559E-01
rms(prec ) = 0.67570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3817
2.5533 1.6278 1.0191 1.0191 0.6891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77745.82346738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02745382
PAW double counting = 82631.93642214 -82235.54322366
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5332.44743211
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20597821 eV
energy without entropy = -846.21757409 energy(sigma->0) = -846.20984351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2630743E-03 (-0.7353372E-03)
number of electron 559.9999695 magnetization
augmentation part 41.6773575 magnetization
Broyden mixing:
rms(total) = 0.33571E-01 rms(broyden)= 0.33567E-01
rms(prec ) = 0.42130E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.5118 2.2093 1.0325 1.0325 0.9975 0.9975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77756.93370920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14486068
PAW double counting = 82427.15838539 -82030.68486150
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5321.53465949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20571514 eV
energy without entropy = -846.21731102 energy(sigma->0) = -846.20958043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.8007931E-03 (-0.5805582E-03)
number of electron 559.9999695 magnetization
augmentation part 41.6773068 magnetization
Broyden mixing:
rms(total) = 0.11536E-01 rms(broyden)= 0.11526E-01
rms(prec ) = 0.20843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
2.9590 2.5118 1.1460 1.1460 0.9160 0.9332 0.9332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77773.29675601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28767096
PAW double counting = 82111.32123072 -81714.78613349
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5305.37679709
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20651593 eV
energy without entropy = -846.21811181 energy(sigma->0) = -846.21038123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2803360E-02 (-0.4226562E-03)
number of electron 559.9999695 magnetization
augmentation part 41.6824359 magnetization
Broyden mixing:
rms(total) = 0.12813E-01 rms(broyden)= 0.12807E-01
rms(prec ) = 0.17033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
3.0957 2.5429 1.1282 1.1282 1.2406 1.0905 0.9210 0.9210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77786.93574283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36756657
PAW double counting = 82000.08547542 -81603.49956694
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5291.87132050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20931929 eV
energy without entropy = -846.22091517 energy(sigma->0) = -846.21318459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3739364E-02 (-0.2698420E-03)
number of electron 559.9999695 magnetization
augmentation part 41.6820281 magnetization
Broyden mixing:
rms(total) = 0.86941E-02 rms(broyden)= 0.86857E-02
rms(prec ) = 0.11586E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
3.3655 2.4752 1.9239 1.1824 1.1824 0.8982 1.0796 1.0314 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77794.80207683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39280247
PAW double counting = 82052.22031755 -81655.63486657
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5284.03350427
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21305866 eV
energy without entropy = -846.22465454 energy(sigma->0) = -846.21692395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4148066E-02 (-0.1080563E-03)
number of electron 559.9999695 magnetization
augmentation part 41.6792713 magnetization
Broyden mixing:
rms(total) = 0.37811E-02 rms(broyden)= 0.37749E-02
rms(prec ) = 0.56048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6988
4.6415 2.7454 2.4571 1.0979 1.0979 1.0747 1.0747 0.8885 0.9552 0.9552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77802.99967309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43439855
PAW double counting = 82133.25996614 -81736.68218349
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5275.87398382
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21720672 eV
energy without entropy = -846.22880260 energy(sigma->0) = -846.22107202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2164098E-02 (-0.3790475E-04)
number of electron 559.9999695 magnetization
augmentation part 41.6788303 magnetization
Broyden mixing:
rms(total) = 0.35961E-02 rms(broyden)= 0.35950E-02
rms(prec ) = 0.42836E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7316
5.3373 2.8150 2.4742 1.0840 1.0840 1.1683 1.1683 1.0563 1.0563 0.9021
0.9021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77807.42271512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43549162
PAW double counting = 82149.69513665 -81753.11887608
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.45267688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21937082 eV
energy without entropy = -846.23096670 energy(sigma->0) = -846.22323612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1011339E-02 (-0.2595257E-04)
number of electron 559.9999695 magnetization
augmentation part 41.6791810 magnetization
Broyden mixing:
rms(total) = 0.25853E-02 rms(broyden)= 0.25830E-02
rms(prec ) = 0.30381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6992
5.5939 2.8136 2.4493 1.4324 1.1374 1.1374 1.0196 1.0196 1.0446 1.0446
0.8489 0.8489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77808.73980041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43139322
PAW double counting = 82140.23966319 -81743.66429644
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5270.13161071
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22038216 eV
energy without entropy = -846.23197804 energy(sigma->0) = -846.22424745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6639587E-03 (-0.3175835E-05)
number of electron 559.9999695 magnetization
augmentation part 41.6792217 magnetization
Broyden mixing:
rms(total) = 0.12313E-02 rms(broyden)= 0.12309E-02
rms(prec ) = 0.16148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8634
6.8359 3.2008 2.4997 2.4997 0.9777 0.9777 1.1548 1.1548 0.8836 0.9918
0.9918 1.0279 1.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77809.39162582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42968477
PAW double counting = 82128.62479902 -81732.05036242
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5269.47781066
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22104612 eV
energy without entropy = -846.23264200 energy(sigma->0) = -846.22491141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.5511692E-03 (-0.4381777E-05)
number of electron 559.9999695 magnetization
augmentation part 41.6795188 magnetization
Broyden mixing:
rms(total) = 0.64961E-03 rms(broyden)= 0.64864E-03
rms(prec ) = 0.79766E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
7.1707 3.3577 2.5344 2.5133 0.9910 0.9910 1.1981 1.1981 1.0219 1.0219
0.8762 0.8762 1.0769 1.0769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77810.10912941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42677785
PAW double counting = 82123.07452131 -81726.50075456
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5268.75728147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22159729 eV
energy without entropy = -846.23319317 energy(sigma->0) = -846.22546258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.9228285E-04 (-0.2466835E-05)
number of electron 559.9999695 magnetization
augmentation part 41.6793218 magnetization
Broyden mixing:
rms(total) = 0.59466E-03 rms(broyden)= 0.59385E-03
rms(prec ) = 0.67593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8200
7.3969 3.5194 2.7995 2.4664 0.9834 0.9834 1.2077 1.2077 1.2783 1.0312
1.0312 0.9285 0.9285 0.8309 0.7076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77810.22140664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42869777
PAW double counting = 82124.63676831 -81728.06276202
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5268.64725598
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22168957 eV
energy without entropy = -846.23328545 energy(sigma->0) = -846.22555487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4434090E-04 (-0.3342159E-06)
number of electron 559.9999695 magnetization
augmentation part 41.6794339 magnetization
Broyden mixing:
rms(total) = 0.51492E-03 rms(broyden)= 0.51489E-03
rms(prec ) = 0.56309E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8352
7.5277 3.7566 2.7886 2.4449 1.7839 0.9597 0.9597 1.1646 1.1646 1.0490
1.0490 0.8849 0.8924 0.8924 1.0224 1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77810.25941383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42857281
PAW double counting = 82124.01421018 -81727.43921613
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5268.61015594
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22173391 eV
energy without entropy = -846.23332979 energy(sigma->0) = -846.22559921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2395759E-04 (-0.2235014E-06)
number of electron 559.9999695 magnetization
augmentation part 41.6794858 magnetization
Broyden mixing:
rms(total) = 0.23629E-03 rms(broyden)= 0.23619E-03
rms(prec ) = 0.26959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9028
7.7757 4.6129 2.9132 2.4888 2.3548 0.9799 0.9799 1.0498 1.0498 1.0971
1.0971 1.0897 1.0897 1.0948 0.9972 0.8389 0.8389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77810.29535114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42886643
PAW double counting = 82125.96877469 -81729.39321804
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5268.57509881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22175787 eV
energy without entropy = -846.23335375 energy(sigma->0) = -846.22562316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.9716750E-05 (-0.1488570E-06)
number of electron 559.9999695 magnetization
augmentation part 41.6794858 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45877.91550212
-Hartree energ DENC = -77810.34387454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43000217
PAW double counting = 82126.65032701 -81730.07464455
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5268.52784667
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22176759 eV
energy without entropy = -846.23336347 energy(sigma->0) = -846.22563288
--------------------------------------------------------------------------------------------------------
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 -90.2981 2 -90.2951 3 -90.2104 4 -89.9545 5 -90.0624
6 -90.2192 7 -90.4194 8 -90.1837 9 -90.2395 10 -90.3895
11 -89.9272 12 -90.4202 13 -90.2068 14 -90.3427 15 -90.4456
16 -90.2752 17 -91.1591 18 -89.9676 19 -90.3848 20 -90.1901
21 -90.4565 22 -90.2351 23 -90.1697 24 -90.6745 25 -89.9468
26 -90.5613 27 -90.1843 28 -91.1743 29 -90.7936 30 -90.5900
31 -90.8699 32 -75.4431 33 -76.2941 34 -76.1484 35 -76.0158
36 -76.4570 37 -76.1177 38 -76.1415 39 -75.8747 40 -76.0599
41 -76.2461 42 -76.0691 43 -75.7470 44 -76.1894 45 -76.3157
46 -76.1888 47 -76.7303 48 -75.4716 49 -75.9787 50 -76.1012
51 -76.1659 52 -76.4257 53 -76.2165 54 -76.1563 55 -76.2180
56 -76.0480 57 -76.3351 58 -76.0490 59 -76.3727 60 -76.1194
61 -76.0719 62 -76.5559 63 -75.4714 64 -76.4927 65 -76.1296
66 -76.9137 67 -76.5073 68 -76.4221 69 -76.1144 70 -76.5943
71 -76.0709 72 -76.3520 73 -76.0548 74 -76.5407 75 -76.2644
76 -76.7615 77 -76.2830 78 -76.3446 79 -75.4965 80 -76.1024
81 -76.0865 82 -76.5153 83 -76.4910 84 -76.2334 85 -76.1562
86 -76.9112 87 -76.0472 88 -76.5103 89 -76.0372 90 -76.4683
91 -76.1741 92 -76.1613 93 -76.1846 94 -76.3904 95 -76.3642
96 -76.4695 97 -76.3247 98 -76.3405 99 -76.1494 100 -76.0996
101 -74.9186 102 -38.9308 103 -40.6672 104 -38.9670 105 -40.6222
106 -38.9434 107 -40.7120 108 -38.9720 109 -40.6933 110 -40.4213
111 -40.3420 112 -40.5802 113 -40.2061 114 -40.2047 115 -40.1809
116 -39.7261 117 -39.0777
E-fermi : -1.4984 XC(G=0): -6.1484 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4108 2.00000
2 -21.8640 2.00000
3 -21.8122 2.00000
4 -21.6901 2.00000
5 -21.6200 2.00000
6 -21.5712 2.00000
7 -21.5474 2.00000
8 -21.4735 2.00000
9 -21.4089 2.00000
10 -21.3965 2.00000
11 -21.3865 2.00000
12 -21.3438 2.00000
13 -21.3066 2.00000
14 -21.1796 2.00000
15 -21.1096 2.00000
16 -21.1075 2.00000
17 -21.0808 2.00000
18 -21.0562 2.00000
19 -21.0122 2.00000
20 -20.9543 2.00000
21 -20.9156 2.00000
22 -20.8768 2.00000
23 -20.8458 2.00000
24 -20.7837 2.00000
25 -20.7557 2.00000
26 -20.6577 2.00000
27 -20.6231 2.00000
28 -20.5608 2.00000
29 -20.5214 2.00000
30 -20.4990 2.00000
31 -20.4163 2.00000
32 -20.3941 2.00000
33 -20.3389 2.00000
34 -20.3337 2.00000
35 -20.2893 2.00000
36 -20.2830 2.00000
37 -20.2422 2.00000
38 -20.1830 2.00000
39 -20.1523 2.00000
40 -20.1398 2.00000
41 -20.1361 2.00000
42 -20.1118 2.00000
43 -20.0768 2.00000
44 -20.0600 2.00000
45 -20.0216 2.00000
46 -19.9948 2.00000
47 -19.9666 2.00000
48 -19.9652 2.00000
49 -19.9502 2.00000
50 -19.9301 2.00000
51 -19.9041 2.00000
52 -19.8880 2.00000
53 -19.8823 2.00000
54 -19.8536 2.00000
55 -19.8467 2.00000
56 -19.8121 2.00000
57 -19.8049 2.00000
58 -19.7802 2.00000
59 -19.7637 2.00000
60 -19.7371 2.00000
61 -19.7305 2.00000
62 -19.7131 2.00000
63 -19.6958 2.00000
64 -19.6816 2.00000
65 -19.6598 2.00000
66 -19.6559 2.00000
67 -19.6247 2.00000
68 -19.5786 2.00000
69 -19.5500 2.00000
70 -19.5072 2.00000
71 -11.7112 2.00000
72 -11.2761 2.00000
73 -11.1600 2.00000
74 -10.9440 2.00000
75 -10.9312 2.00000
76 -10.9008 2.00000
77 -10.8510 2.00000
78 -10.7757 2.00000
79 -10.7709 2.00000
80 -10.7249 2.00000
81 -10.4925 2.00000
82 -10.0829 2.00000
83 -10.0082 2.00000
84 -9.9744 2.00000
85 -9.9551 2.00000
86 -9.9371 2.00000
87 -9.9293 2.00000
88 -9.8607 2.00000
89 -9.8488 2.00000
90 -9.6942 2.00000
91 -9.6552 2.00000
92 -9.4808 2.00000
93 -9.1416 2.00000
94 -9.0452 2.00000
95 -8.9508 2.00000
96 -8.9143 2.00000
97 -8.8558 2.00000
98 -8.8152 2.00000
99 -8.7576 2.00000
100 -8.7305 2.00000
101 -8.6923 2.00000
102 -8.5946 2.00000
103 -8.5400 2.00000
104 -8.5036 2.00000
105 -8.4471 2.00000
106 -8.3846 2.00000
107 -8.3228 2.00000
108 -8.2859 2.00000
109 -8.1886 2.00000
110 -8.1387 2.00000
111 -8.1182 2.00000
112 -8.0838 2.00000
113 -8.0430 2.00000
114 -8.0238 2.00000
115 -7.9991 2.00000
116 -7.9866 2.00000
117 -7.9513 2.00000
118 -7.9444 2.00000
119 -7.9000 2.00000
120 -7.8892 2.00000
121 -7.8826 2.00000
122 -7.8469 2.00000
123 -7.8185 2.00000
124 -7.8007 2.00000
125 -7.7718 2.00000
126 -7.7263 2.00000
127 -7.6878 2.00000
128 -7.6805 2.00000
129 -7.6132 2.00000
130 -7.5968 2.00000
131 -7.5475 2.00000
132 -7.5224 2.00000
133 -7.4770 2.00000
134 -7.4742 2.00000
135 -7.4264 2.00000
136 -7.3982 2.00000
137 -7.3598 2.00000
138 -7.2777 2.00000
139 -7.1887 2.00000
140 -7.0934 2.00000
141 -6.9213 2.00000
142 -6.6062 2.00000
143 -6.2234 2.00000
144 -5.9681 2.00000
145 -5.8456 2.00000
146 -5.7629 2.00000
147 -5.7534 2.00000
148 -5.6919 2.00000
149 -5.6715 2.00000
150 -5.6640 2.00000
151 -5.6012 2.00000
152 -5.5967 2.00000
153 -5.5492 2.00000
154 -5.5006 2.00000
155 -5.4733 2.00000
156 -5.4548 2.00000
157 -5.4445 2.00000
158 -5.4372 2.00000
159 -5.3918 2.00000
160 -5.3735 2.00000
161 -5.3579 2.00000
162 -5.3374 2.00000
163 -5.3286 2.00000
164 -5.2825 2.00000
165 -5.2380 2.00000
166 -5.2179 2.00000
167 -5.1933 2.00000
168 -5.1590 2.00000
169 -5.0828 2.00000
170 -5.0608 2.00000
171 -5.0314 2.00000
172 -5.0212 2.00000
173 -5.0033 2.00000
174 -4.9893 2.00000
175 -4.9604 2.00000
176 -4.9274 2.00000
177 -4.9031 2.00000
178 -4.8934 2.00000
179 -4.8555 2.00000
180 -4.8462 2.00000
181 -4.8218 2.00000
182 -4.8054 2.00000
183 -4.7906 2.00000
184 -4.7407 2.00000
185 -4.7280 2.00000
186 -4.7057 2.00000
187 -4.6944 2.00000
188 -4.6859 2.00000
189 -4.6716 2.00000
190 -4.6279 2.00000
191 -4.6022 2.00000
192 -4.5827 2.00000
193 -4.5644 2.00000
194 -4.5267 2.00000
195 -4.5185 2.00000
196 -4.5094 2.00000
197 -4.4809 2.00000
198 -4.4517 2.00000
199 -4.4255 2.00000
200 -4.3917 2.00000
201 -4.3774 2.00000
202 -4.3566 2.00000
203 -4.3408 2.00000
204 -4.3158 2.00000
205 -4.3069 2.00000
206 -4.2759 2.00000
207 -4.2655 2.00000
208 -4.2343 2.00000
209 -4.2176 2.00000
210 -4.2021 2.00000
211 -4.1499 2.00000
212 -4.1392 2.00000
213 -4.1072 2.00000
214 -4.0778 2.00000
215 -4.0741 2.00000
216 -4.0152 2.00000
217 -4.0002 2.00000
218 -3.9681 2.00000
219 -3.9266 2.00000
220 -3.9095 2.00000
221 -3.9033 2.00000
222 -3.8846 2.00000
223 -3.8607 2.00000
224 -3.8322 2.00000
225 -3.8131 2.00000
226 -3.8033 2.00000
227 -3.7741 2.00000
228 -3.7439 2.00000
229 -3.7371 2.00000
230 -3.7198 2.00000
231 -3.7056 2.00000
232 -3.6944 2.00000
233 -3.6464 2.00000
234 -3.6208 2.00000
235 -3.6087 2.00000
236 -3.5829 2.00000
237 -3.5602 2.00000
238 -3.5408 2.00000
239 -3.5116 2.00000
240 -3.4958 2.00000
241 -3.4726 2.00000
242 -3.4341 2.00000
243 -3.4131 2.00000
244 -3.3914 2.00000
245 -3.3663 2.00000
246 -3.3457 2.00000
247 -3.3292 2.00000
248 -3.3144 2.00000
249 -3.2849 2.00000
250 -3.2621 2.00000
251 -3.2423 2.00000
252 -3.2066 2.00000
253 -3.2011 2.00000
254 -3.1650 2.00000
255 -3.1377 2.00000
256 -3.1247 2.00000
257 -3.1085 2.00000
258 -3.1007 2.00000
259 -3.0768 2.00000
260 -3.0565 2.00000
261 -3.0399 2.00000
262 -3.0160 2.00000
263 -3.0087 2.00000
264 -2.9883 2.00000
265 -2.9710 2.00000
266 -2.9578 2.00000
267 -2.9214 2.00000
268 -2.8621 2.00000
269 -2.8377 2.00000
270 -2.8025 2.00000
271 -2.7373 2.00000
272 -2.7347 2.00000
273 -2.6940 2.00000
274 -2.6629 2.00000
275 -2.6356 2.00000
276 -2.5628 2.00000
277 -2.5030 2.00000
278 -2.4748 2.00000
279 -2.4266 2.00000
280 -1.6670 2.00034
281 2.4857 -0.00000
282 3.1272 -0.00000
283 3.4948 -0.00000
284 3.7540 -0.00000
285 4.3521 0.00000
286 4.4583 0.00000
287 4.4893 0.00000
288 4.5381 0.00000
289 4.5814 0.00000
290 4.7212 0.00000
291 4.7919 0.00000
292 4.8846 0.00000
293 5.1638 0.00000
294 5.1954 0.00000
295 5.2361 0.00000
296 5.2979 0.00000
297 5.3505 0.00000
298 5.3828 0.00000
299 5.4283 0.00000
300 5.4626 0.00000
301 5.5827 0.00000
302 5.6261 0.00000
303 5.7036 0.00000
304 5.7506 0.00000
305 5.8277 0.00000
306 5.8662 0.00000
307 5.9254 0.00000
308 6.0018 0.00000
309 6.0451 0.00000
310 6.1016 0.00000
311 6.1955 0.00000
312 6.2249 0.00000
313 6.2400 0.00000
314 6.2430 0.00000
315 6.3032 0.00000
316 6.3436 0.00000
317 6.3669 0.00000
318 6.3935 0.00000
319 6.4083 0.00000
320 6.4274 0.00000
321 6.5391 0.00000
322 6.5468 0.00000
323 6.5740 0.00000
324 6.6089 0.00000
325 6.6445 0.00000
326 6.6549 0.00000
327 6.6696 0.00000
328 6.7348 0.00000
329 6.7764 0.00000
330 6.7899 0.00000
331 6.8099 0.00000
332 6.8422 0.00000
333 6.8638 0.00000
334 6.8822 0.00000
335 6.8972 0.00000
336 6.9343 0.00000
337 6.9569 0.00000
338 6.9922 0.00000
339 7.0562 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3939 2.00000
2 -21.9005 2.00000
3 -21.7871 2.00000
4 -21.6876 2.00000
5 -21.6157 2.00000
6 -21.5763 2.00000
7 -21.5422 2.00000
8 -21.4711 2.00000
9 -21.4199 2.00000
10 -21.3678 2.00000
11 -21.3183 2.00000
12 -21.3031 2.00000
13 -21.2909 2.00000
14 -21.2637 2.00000
15 -21.2454 2.00000
16 -21.2309 2.00000
17 -21.1650 2.00000
18 -21.1472 2.00000
19 -20.9431 2.00000
20 -20.8914 2.00000
21 -20.8287 2.00000
22 -20.8214 2.00000
23 -20.7868 2.00000
24 -20.7259 2.00000
25 -20.6719 2.00000
26 -20.6638 2.00000
27 -20.6221 2.00000
28 -20.5988 2.00000
29 -20.5711 2.00000
30 -20.4933 2.00000
31 -20.4247 2.00000
32 -20.3992 2.00000
33 -20.3386 2.00000
34 -20.3061 2.00000
35 -20.2430 2.00000
36 -20.2381 2.00000
37 -20.2176 2.00000
38 -20.2040 2.00000
39 -20.1927 2.00000
40 -20.1597 2.00000
41 -20.1281 2.00000
42 -20.0940 2.00000
43 -20.0609 2.00000
44 -20.0221 2.00000
45 -20.0190 2.00000
46 -20.0054 2.00000
47 -19.9753 2.00000
48 -19.9667 2.00000
49 -19.9600 2.00000
50 -19.9458 2.00000
51 -19.9109 2.00000
52 -19.8931 2.00000
53 -19.8810 2.00000
54 -19.8714 2.00000
55 -19.8471 2.00000
56 -19.8197 2.00000
57 -19.8130 2.00000
58 -19.7728 2.00000
59 -19.7594 2.00000
60 -19.7486 2.00000
61 -19.7356 2.00000
62 -19.7298 2.00000
63 -19.7240 2.00000
64 -19.7144 2.00000
65 -19.6699 2.00000
66 -19.6515 2.00000
67 -19.6271 2.00000
68 -19.5691 2.00000
69 -19.5491 2.00000
70 -19.5056 2.00000
71 -11.4944 2.00000
72 -11.3777 2.00000
73 -11.1953 2.00000
74 -11.0541 2.00000
75 -10.9789 2.00000
76 -10.8747 2.00000
77 -10.6936 2.00000
78 -10.6349 2.00000
79 -10.5944 2.00000
80 -10.5778 2.00000
81 -10.5556 2.00000
82 -10.5119 2.00000
83 -10.4301 2.00000
84 -10.3391 2.00000
85 -10.0007 2.00000
86 -9.9388 2.00000
87 -9.8710 2.00000
88 -9.7426 2.00000
89 -9.5844 2.00000
90 -9.2924 2.00000
91 -9.2573 2.00000
92 -9.2169 2.00000
93 -9.1869 2.00000
94 -9.1638 2.00000
95 -9.1504 2.00000
96 -9.1035 2.00000
97 -9.0575 2.00000
98 -8.9285 2.00000
99 -8.7728 2.00000
100 -8.7361 2.00000
101 -8.6645 2.00000
102 -8.6383 2.00000
103 -8.5342 2.00000
104 -8.5189 2.00000
105 -8.4739 2.00000
106 -8.3611 2.00000
107 -8.3336 2.00000
108 -8.2311 2.00000
109 -8.2170 2.00000
110 -8.1420 2.00000
111 -8.0960 2.00000
112 -8.0469 2.00000
113 -8.0319 2.00000
114 -8.0213 2.00000
115 -8.0034 2.00000
116 -7.9502 2.00000
117 -7.9380 2.00000
118 -7.9214 2.00000
119 -7.8994 2.00000
120 -7.8689 2.00000
121 -7.8614 2.00000
122 -7.8266 2.00000
123 -7.7681 2.00000
124 -7.7624 2.00000
125 -7.7395 2.00000
126 -7.7321 2.00000
127 -7.7037 2.00000
128 -7.6878 2.00000
129 -7.6563 2.00000
130 -7.6118 2.00000
131 -7.5625 2.00000
132 -7.5288 2.00000
133 -7.5026 2.00000
134 -7.4609 2.00000
135 -7.4475 2.00000
136 -7.4282 2.00000
137 -7.4109 2.00000
138 -7.3335 2.00000
139 -7.1678 2.00000
140 -7.0603 2.00000
141 -6.9054 2.00000
142 -6.6488 2.00000
143 -6.1458 2.00000
144 -5.9842 2.00000
145 -5.8498 2.00000
146 -5.7879 2.00000
147 -5.7340 2.00000
148 -5.7221 2.00000
149 -5.6985 2.00000
150 -5.6493 2.00000
151 -5.6286 2.00000
152 -5.5966 2.00000
153 -5.5589 2.00000
154 -5.5088 2.00000
155 -5.5037 2.00000
156 -5.4317 2.00000
157 -5.3957 2.00000
158 -5.3767 2.00000
159 -5.3451 2.00000
160 -5.3376 2.00000
161 -5.3212 2.00000
162 -5.2903 2.00000
163 -5.2606 2.00000
164 -5.2395 2.00000
165 -5.2278 2.00000
166 -5.1956 2.00000
167 -5.1714 2.00000
168 -5.1525 2.00000
169 -5.1221 2.00000
170 -5.1120 2.00000
171 -5.0789 2.00000
172 -5.0669 2.00000
173 -5.0442 2.00000
174 -5.0308 2.00000
175 -4.9924 2.00000
176 -4.9840 2.00000
177 -4.9560 2.00000
178 -4.9324 2.00000
179 -4.9197 2.00000
180 -4.8733 2.00000
181 -4.8308 2.00000
182 -4.8078 2.00000
183 -4.7625 2.00000
184 -4.7447 2.00000
185 -4.7281 2.00000
186 -4.6817 2.00000
187 -4.6735 2.00000
188 -4.6508 2.00000
189 -4.6336 2.00000
190 -4.6004 2.00000
191 -4.5869 2.00000
192 -4.5802 2.00000
193 -4.5221 2.00000
194 -4.5206 2.00000
195 -4.5008 2.00000
196 -4.4757 2.00000
197 -4.4537 2.00000
198 -4.4319 2.00000
199 -4.4200 2.00000
200 -4.4085 2.00000
201 -4.3701 2.00000
202 -4.3486 2.00000
203 -4.3339 2.00000
204 -4.2818 2.00000
205 -4.2735 2.00000
206 -4.2527 2.00000
207 -4.2312 2.00000
208 -4.2260 2.00000
209 -4.2156 2.00000
210 -4.1824 2.00000
211 -4.1410 2.00000
212 -4.1340 2.00000
213 -4.1114 2.00000
214 -4.0788 2.00000
215 -4.0604 2.00000
216 -4.0596 2.00000
217 -4.0285 2.00000
218 -4.0040 2.00000
219 -3.9806 2.00000
220 -3.9423 2.00000
221 -3.9081 2.00000
222 -3.8687 2.00000
223 -3.8580 2.00000
224 -3.8445 2.00000
225 -3.8294 2.00000
226 -3.8157 2.00000
227 -3.8014 2.00000
228 -3.7734 2.00000
229 -3.7565 2.00000
230 -3.7298 2.00000
231 -3.7140 2.00000
232 -3.7045 2.00000
233 -3.6668 2.00000
234 -3.6484 2.00000
235 -3.6195 2.00000
236 -3.6027 2.00000
237 -3.5860 2.00000
238 -3.5641 2.00000
239 -3.5367 2.00000
240 -3.4975 2.00000
241 -3.4616 2.00000
242 -3.4156 2.00000
243 -3.3926 2.00000
244 -3.3469 2.00000
245 -3.3457 2.00000
246 -3.3370 2.00000
247 -3.3131 2.00000
248 -3.2979 2.00000
249 -3.2879 2.00000
250 -3.2782 2.00000
251 -3.2473 2.00000
252 -3.2100 2.00000
253 -3.1651 2.00000
254 -3.1433 2.00000
255 -3.1274 2.00000
256 -3.1152 2.00000
257 -3.1103 2.00000
258 -3.0769 2.00000
259 -3.0720 2.00000
260 -3.0616 2.00000
261 -3.0383 2.00000
262 -3.0129 2.00000
263 -2.9962 2.00000
264 -2.9895 2.00000
265 -2.9785 2.00000
266 -2.9274 2.00000
267 -2.9126 2.00000
268 -2.8766 2.00000
269 -2.8686 2.00000
270 -2.7982 2.00000
271 -2.7689 2.00000
272 -2.7413 2.00000
273 -2.6789 2.00000
274 -2.6411 2.00000
275 -2.6336 2.00000
276 -2.5851 2.00000
277 -2.5159 2.00000
278 -2.4792 2.00000
279 -2.4679 2.00000
280 -1.6665 1.99929
281 2.7971 -0.00000
282 3.3330 -0.00000
283 3.6231 -0.00000
284 3.6677 -0.00000
285 3.9173 0.00000
286 4.1449 0.00000
287 4.2662 0.00000
288 4.6520 0.00000
289 4.7401 0.00000
290 4.7586 0.00000
291 4.7856 0.00000
292 4.8182 0.00000
293 4.9193 0.00000
294 5.0917 0.00000
295 5.0986 0.00000
296 5.2162 0.00000
297 5.3301 0.00000
298 5.4226 0.00000
299 5.5551 0.00000
300 5.6240 0.00000
301 5.6721 0.00000
302 5.6924 0.00000
303 5.7554 0.00000
304 5.7909 0.00000
305 5.8237 0.00000
306 5.9044 0.00000
307 5.9777 0.00000
308 6.0277 0.00000
309 6.0693 0.00000
310 6.1214 0.00000
311 6.1391 0.00000
312 6.1807 0.00000
313 6.2549 0.00000
314 6.2890 0.00000
315 6.3161 0.00000
316 6.3638 0.00000
317 6.3743 0.00000
318 6.4437 0.00000
319 6.4567 0.00000
320 6.5286 0.00000
321 6.5477 0.00000
322 6.5686 0.00000
323 6.5957 0.00000
324 6.6140 0.00000
325 6.6583 0.00000
326 6.6842 0.00000
327 6.7271 0.00000
328 6.7472 0.00000
329 6.7714 0.00000
330 6.7957 0.00000
331 6.8263 0.00000
332 6.8535 0.00000
333 6.8686 0.00000
334 6.8825 0.00000
335 6.9043 0.00000
336 6.9387 0.00000
337 6.9531 0.00000
338 6.9721 0.00000
339 7.0350 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.3987 2.00000
2 -21.8577 2.00000
3 -21.7748 2.00000
4 -21.7191 2.00000
5 -21.6648 2.00000
6 -21.5668 2.00000
7 -21.5411 2.00000
8 -21.4698 2.00000
9 -21.4023 2.00000
10 -21.3618 2.00000
11 -21.3500 2.00000
12 -21.2970 2.00000
13 -21.2850 2.00000
14 -21.2557 2.00000
15 -21.2450 2.00000
16 -21.2320 2.00000
17 -21.2075 2.00000
18 -21.0158 2.00000
19 -20.9604 2.00000
20 -20.9085 2.00000
21 -20.8719 2.00000
22 -20.8424 2.00000
23 -20.7824 2.00000
24 -20.7382 2.00000
25 -20.6853 2.00000
26 -20.6735 2.00000
27 -20.6058 2.00000
28 -20.5688 2.00000
29 -20.5578 2.00000
30 -20.5365 2.00000
31 -20.4623 2.00000
32 -20.3866 2.00000
33 -20.3453 2.00000
34 -20.2905 2.00000
35 -20.2378 2.00000
36 -20.2333 2.00000
37 -20.2181 2.00000
38 -20.2131 2.00000
39 -20.1953 2.00000
40 -20.1677 2.00000
41 -20.1063 2.00000
42 -20.0790 2.00000
43 -20.0452 2.00000
44 -20.0234 2.00000
45 -20.0135 2.00000
46 -19.9895 2.00000
47 -19.9805 2.00000
48 -19.9630 2.00000
49 -19.9325 2.00000
50 -19.9066 2.00000
51 -19.9018 2.00000
52 -19.8890 2.00000
53 -19.8828 2.00000
54 -19.8654 2.00000
55 -19.8444 2.00000
56 -19.8384 2.00000
57 -19.8233 2.00000
58 -19.7878 2.00000
59 -19.7762 2.00000
60 -19.7712 2.00000
61 -19.7634 2.00000
62 -19.7469 2.00000
63 -19.6874 2.00000
64 -19.6653 2.00000
65 -19.6511 2.00000
66 -19.6362 2.00000
67 -19.6293 2.00000
68 -19.6218 2.00000
69 -19.5939 2.00000
70 -19.4983 2.00000
71 -11.5242 2.00000
72 -11.4335 2.00000
73 -11.1970 2.00000
74 -11.0499 2.00000
75 -10.8576 2.00000
76 -10.8473 2.00000
77 -10.7174 2.00000
78 -10.6539 2.00000
79 -10.5937 2.00000
80 -10.5198 2.00000
81 -10.5138 2.00000
82 -10.4906 2.00000
83 -10.4564 2.00000
84 -10.4456 2.00000
85 -9.9486 2.00000
86 -9.9452 2.00000
87 -9.9194 2.00000
88 -9.8222 2.00000
89 -9.4031 2.00000
90 -9.3124 2.00000
91 -9.2951 2.00000
92 -9.2497 2.00000
93 -9.2082 2.00000
94 -9.1818 2.00000
95 -9.1241 2.00000
96 -9.1018 2.00000
97 -9.0726 2.00000
98 -8.8596 2.00000
99 -8.8078 2.00000
100 -8.6290 2.00000
101 -8.5704 2.00000
102 -8.5371 2.00000
103 -8.4513 2.00000
104 -8.4341 2.00000
105 -8.4212 2.00000
106 -8.3942 2.00000
107 -8.3720 2.00000
108 -8.3556 2.00000
109 -8.3244 2.00000
110 -8.2957 2.00000
111 -8.1957 2.00000
112 -8.1346 2.00000
113 -8.1165 2.00000
114 -8.0515 2.00000
115 -8.0135 2.00000
116 -7.9890 2.00000
117 -7.9576 2.00000
118 -7.9199 2.00000
119 -7.8648 2.00000
120 -7.8508 2.00000
121 -7.8207 2.00000
122 -7.7969 2.00000
123 -7.7654 2.00000
124 -7.7599 2.00000
125 -7.7428 2.00000
126 -7.7165 2.00000
127 -7.6901 2.00000
128 -7.6790 2.00000
129 -7.6198 2.00000
130 -7.5968 2.00000
131 -7.5763 2.00000
132 -7.5570 2.00000
133 -7.5162 2.00000
134 -7.4970 2.00000
135 -7.4671 2.00000
136 -7.3843 2.00000
137 -7.3614 2.00000
138 -7.3512 2.00000
139 -7.1699 2.00000
140 -7.1038 2.00000
141 -6.9304 2.00000
142 -6.6015 2.00000
143 -6.1709 2.00000
144 -5.9898 2.00000
145 -5.8804 2.00000
146 -5.7706 2.00000
147 -5.7192 2.00000
148 -5.6461 2.00000
149 -5.6359 2.00000
150 -5.5876 2.00000
151 -5.5688 2.00000
152 -5.5548 2.00000
153 -5.5428 2.00000
154 -5.5248 2.00000
155 -5.4963 2.00000
156 -5.4538 2.00000
157 -5.4437 2.00000
158 -5.4041 2.00000
159 -5.3898 2.00000
160 -5.3659 2.00000
161 -5.3394 2.00000
162 -5.3000 2.00000
163 -5.2869 2.00000
164 -5.2251 2.00000
165 -5.1895 2.00000
166 -5.1646 2.00000
167 -5.1529 2.00000
168 -5.1395 2.00000
169 -5.1110 2.00000
170 -5.0898 2.00000
171 -5.0710 2.00000
172 -5.0588 2.00000
173 -5.0244 2.00000
174 -5.0100 2.00000
175 -4.9755 2.00000
176 -4.9515 2.00000
177 -4.9196 2.00000
178 -4.9069 2.00000
179 -4.8893 2.00000
180 -4.8453 2.00000
181 -4.8194 2.00000
182 -4.8043 2.00000
183 -4.7936 2.00000
184 -4.7615 2.00000
185 -4.7576 2.00000
186 -4.7353 2.00000
187 -4.7183 2.00000
188 -4.6833 2.00000
189 -4.6719 2.00000
190 -4.6310 2.00000
191 -4.6231 2.00000
192 -4.5940 2.00000
193 -4.5706 2.00000
194 -4.5483 2.00000
195 -4.5073 2.00000
196 -4.4735 2.00000
197 -4.4622 2.00000
198 -4.4287 2.00000
199 -4.4187 2.00000
200 -4.3718 2.00000
201 -4.3582 2.00000
202 -4.3185 2.00000
203 -4.3090 2.00000
204 -4.2784 2.00000
205 -4.2668 2.00000
206 -4.2463 2.00000
207 -4.2271 2.00000
208 -4.2033 2.00000
209 -4.1898 2.00000
210 -4.1497 2.00000
211 -4.1274 2.00000
212 -4.1164 2.00000
213 -4.1105 2.00000
214 -4.0792 2.00000
215 -4.0612 2.00000
216 -4.0432 2.00000
217 -4.0221 2.00000
218 -4.0074 2.00000
219 -3.9797 2.00000
220 -3.9748 2.00000
221 -3.9578 2.00000
222 -3.9317 2.00000
223 -3.9166 2.00000
224 -3.8769 2.00000
225 -3.8733 2.00000
226 -3.8208 2.00000
227 -3.7867 2.00000
228 -3.7569 2.00000
229 -3.7214 2.00000
230 -3.7100 2.00000
231 -3.6916 2.00000
232 -3.6835 2.00000
233 -3.6692 2.00000
234 -3.6558 2.00000
235 -3.5917 2.00000
236 -3.5876 2.00000
237 -3.5665 2.00000
238 -3.5466 2.00000
239 -3.4759 2.00000
240 -3.4582 2.00000
241 -3.4336 2.00000
242 -3.4202 2.00000
243 -3.4023 2.00000
244 -3.4000 2.00000
245 -3.3791 2.00000
246 -3.3261 2.00000
247 -3.3086 2.00000
248 -3.2855 2.00000
249 -3.2627 2.00000
250 -3.2592 2.00000
251 -3.2351 2.00000
252 -3.2139 2.00000
253 -3.1958 2.00000
254 -3.1793 2.00000
255 -3.1550 2.00000
256 -3.1332 2.00000
257 -3.1190 2.00000
258 -3.1079 2.00000
259 -3.0976 2.00000
260 -3.0738 2.00000
261 -3.0578 2.00000
262 -3.0273 2.00000
263 -2.9890 2.00000
264 -2.9721 2.00000
265 -2.9541 2.00000
266 -2.9291 2.00000
267 -2.9081 2.00000
268 -2.8845 2.00000
269 -2.8778 2.00000
270 -2.8511 2.00000
271 -2.7452 2.00000
272 -2.7284 2.00000
273 -2.6750 2.00000
274 -2.6434 2.00000
275 -2.6244 2.00000
276 -2.6147 2.00000
277 -2.5087 2.00000
278 -2.4812 2.00000
279 -2.4482 2.00000
280 -1.6671 2.00070
281 2.9569 -0.00000
282 3.1284 -0.00000
283 3.6199 -0.00000
284 3.6597 -0.00000
285 3.9549 0.00000
286 4.0956 0.00000
287 4.1498 0.00000
288 4.5887 0.00000
289 4.7459 0.00000
290 4.7723 0.00000
291 4.8072 0.00000
292 4.8220 0.00000
293 5.0622 0.00000
294 5.1389 0.00000
295 5.2438 0.00000
296 5.2926 0.00000
297 5.3967 0.00000
298 5.4078 0.00000
299 5.5134 0.00000
300 5.5764 0.00000
301 5.6518 0.00000
302 5.6643 0.00000
303 5.6895 0.00000
304 5.7401 0.00000
305 5.8704 0.00000
306 5.9129 0.00000
307 5.9301 0.00000
308 5.9389 0.00000
309 6.0210 0.00000
310 6.0501 0.00000
311 6.1311 0.00000
312 6.2252 0.00000
313 6.2431 0.00000
314 6.2994 0.00000
315 6.3200 0.00000
316 6.3901 0.00000
317 6.4128 0.00000
318 6.4591 0.00000
319 6.4735 0.00000
320 6.4909 0.00000
321 6.5276 0.00000
322 6.5394 0.00000
323 6.5931 0.00000
324 6.6095 0.00000
325 6.6516 0.00000
326 6.6563 0.00000
327 6.6958 0.00000
328 6.7236 0.00000
329 6.7615 0.00000
330 6.8040 0.00000
331 6.8298 0.00000
332 6.8408 0.00000
333 6.8724 0.00000
334 6.8912 0.00000
335 6.9450 0.00000
336 6.9583 0.00000
337 6.9884 0.00000
338 7.0401 0.00000
339 7.0884 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3830 2.00000
2 -21.8687 2.00000
3 -21.7401 2.00000
4 -21.7141 2.00000
5 -21.6564 2.00000
6 -21.5823 2.00000
7 -21.5520 2.00000
8 -21.4847 2.00000
9 -21.4689 2.00000
10 -21.4241 2.00000
11 -21.3759 2.00000
12 -21.3386 2.00000
13 -21.2897 2.00000
14 -21.2353 2.00000
15 -21.1856 2.00000
16 -21.1731 2.00000
17 -21.1117 2.00000
18 -21.0455 2.00000
19 -21.0393 2.00000
20 -20.9202 2.00000
21 -20.9003 2.00000
22 -20.8860 2.00000
23 -20.7871 2.00000
24 -20.7243 2.00000
25 -20.6874 2.00000
26 -20.6468 2.00000
27 -20.6029 2.00000
28 -20.5336 2.00000
29 -20.4907 2.00000
30 -20.4498 2.00000
31 -20.4187 2.00000
32 -20.3794 2.00000
33 -20.3621 2.00000
34 -20.3408 2.00000
35 -20.2803 2.00000
36 -20.2250 2.00000
37 -20.1853 2.00000
38 -20.1570 2.00000
39 -20.1241 2.00000
40 -20.1068 2.00000
41 -20.1005 2.00000
42 -20.0926 2.00000
43 -20.0678 2.00000
44 -20.0535 2.00000
45 -20.0301 2.00000
46 -20.0142 2.00000
47 -19.9833 2.00000
48 -19.9728 2.00000
49 -19.9647 2.00000
50 -19.9295 2.00000
51 -19.9108 2.00000
52 -19.8963 2.00000
53 -19.8890 2.00000
54 -19.8701 2.00000
55 -19.8482 2.00000
56 -19.8357 2.00000
57 -19.8234 2.00000
58 -19.7954 2.00000
59 -19.7744 2.00000
60 -19.7636 2.00000
61 -19.7534 2.00000
62 -19.7433 2.00000
63 -19.7389 2.00000
64 -19.7228 2.00000
65 -19.6383 2.00000
66 -19.6377 2.00000
67 -19.6221 2.00000
68 -19.6144 2.00000
69 -19.5920 2.00000
70 -19.4955 2.00000
71 -11.3674 2.00000
72 -11.2096 2.00000
73 -11.1442 2.00000
74 -11.0889 2.00000
75 -11.0575 2.00000
76 -10.8810 2.00000
77 -10.8270 2.00000
78 -10.8017 2.00000
79 -10.7543 2.00000
80 -10.6817 2.00000
81 -10.4866 2.00000
82 -10.4078 2.00000
83 -10.3232 2.00000
84 -10.2771 2.00000
85 -9.9952 2.00000
86 -9.9646 2.00000
87 -9.8287 2.00000
88 -9.7162 2.00000
89 -9.5152 2.00000
90 -9.4427 2.00000
91 -9.3975 2.00000
92 -9.2470 2.00000
93 -9.2248 2.00000
94 -9.1129 2.00000
95 -9.0727 2.00000
96 -8.9630 2.00000
97 -8.8890 2.00000
98 -8.7828 2.00000
99 -8.7782 2.00000
100 -8.7523 2.00000
101 -8.7060 2.00000
102 -8.5970 2.00000
103 -8.5692 2.00000
104 -8.4561 2.00000
105 -8.4465 2.00000
106 -8.4285 2.00000
107 -8.3769 2.00000
108 -8.3551 2.00000
109 -8.3240 2.00000
110 -8.2501 2.00000
111 -8.1999 2.00000
112 -8.1100 2.00000
113 -8.0384 2.00000
114 -7.9805 2.00000
115 -7.9714 2.00000
116 -7.9478 2.00000
117 -7.9304 2.00000
118 -7.9116 2.00000
119 -7.8768 2.00000
120 -7.8522 2.00000
121 -7.8333 2.00000
122 -7.8163 2.00000
123 -7.7973 2.00000
124 -7.7729 2.00000
125 -7.7673 2.00000
126 -7.7068 2.00000
127 -7.6818 2.00000
128 -7.6489 2.00000
129 -7.6369 2.00000
130 -7.6279 2.00000
131 -7.5864 2.00000
132 -7.5615 2.00000
133 -7.5093 2.00000
134 -7.5050 2.00000
135 -7.4471 2.00000
136 -7.4342 2.00000
137 -7.3930 2.00000
138 -7.3806 2.00000
139 -7.1357 2.00000
140 -7.0855 2.00000
141 -6.9223 2.00000
142 -6.6488 2.00000
143 -6.0922 2.00000
144 -5.9757 2.00000
145 -5.8387 2.00000
146 -5.7926 2.00000
147 -5.7330 2.00000
148 -5.6958 2.00000
149 -5.6523 2.00000
150 -5.6146 2.00000
151 -5.5927 2.00000
152 -5.5549 2.00000
153 -5.5337 2.00000
154 -5.4956 2.00000
155 -5.4852 2.00000
156 -5.4405 2.00000
157 -5.4166 2.00000
158 -5.3863 2.00000
159 -5.3546 2.00000
160 -5.3242 2.00000
161 -5.3069 2.00000
162 -5.2954 2.00000
163 -5.2552 2.00000
164 -5.2388 2.00000
165 -5.2208 2.00000
166 -5.2108 2.00000
167 -5.1923 2.00000
168 -5.1537 2.00000
169 -5.1332 2.00000
170 -5.1254 2.00000
171 -5.0937 2.00000
172 -5.0582 2.00000
173 -5.0283 2.00000
174 -5.0030 2.00000
175 -4.9803 2.00000
176 -4.9242 2.00000
177 -4.9103 2.00000
178 -4.8926 2.00000
179 -4.8792 2.00000
180 -4.8488 2.00000
181 -4.8293 2.00000
182 -4.8072 2.00000
183 -4.7826 2.00000
184 -4.7676 2.00000
185 -4.7523 2.00000
186 -4.7430 2.00000
187 -4.7367 2.00000
188 -4.7070 2.00000
189 -4.6703 2.00000
190 -4.6487 2.00000
191 -4.6191 2.00000
192 -4.5797 2.00000
193 -4.5404 2.00000
194 -4.5172 2.00000
195 -4.4738 2.00000
196 -4.4621 2.00000
197 -4.4349 2.00000
198 -4.4123 2.00000
199 -4.3882 2.00000
200 -4.3617 2.00000
201 -4.3312 2.00000
202 -4.3077 2.00000
203 -4.2901 2.00000
204 -4.2641 2.00000
205 -4.2503 2.00000
206 -4.2387 2.00000
207 -4.2144 2.00000
208 -4.1984 2.00000
209 -4.1918 2.00000
210 -4.1732 2.00000
211 -4.1620 2.00000
212 -4.1425 2.00000
213 -4.1290 2.00000
214 -4.1074 2.00000
215 -4.0825 2.00000
216 -4.0411 2.00000
217 -4.0170 2.00000
218 -3.9742 2.00000
219 -3.9637 2.00000
220 -3.9501 2.00000
221 -3.9446 2.00000
222 -3.9166 2.00000
223 -3.8782 2.00000
224 -3.8734 2.00000
225 -3.8614 2.00000
226 -3.8563 2.00000
227 -3.8111 2.00000
228 -3.7933 2.00000
229 -3.7713 2.00000
230 -3.7589 2.00000
231 -3.7190 2.00000
232 -3.7133 2.00000
233 -3.6852 2.00000
234 -3.6622 2.00000
235 -3.6233 2.00000
236 -3.5978 2.00000
237 -3.5746 2.00000
238 -3.5547 2.00000
239 -3.5306 2.00000
240 -3.5063 2.00000
241 -3.4753 2.00000
242 -3.4320 2.00000
243 -3.3999 2.00000
244 -3.3810 2.00000
245 -3.3387 2.00000
246 -3.3263 2.00000
247 -3.3202 2.00000
248 -3.2422 2.00000
249 -3.2313 2.00000
250 -3.2229 2.00000
251 -3.2063 2.00000
252 -3.1984 2.00000
253 -3.1707 2.00000
254 -3.1595 2.00000
255 -3.1332 2.00000
256 -3.1231 2.00000
257 -3.1091 2.00000
258 -3.1003 2.00000
259 -3.0717 2.00000
260 -3.0674 2.00000
261 -3.0536 2.00000
262 -3.0332 2.00000
263 -2.9912 2.00000
264 -2.9662 2.00000
265 -2.9478 2.00000
266 -2.9324 2.00000
267 -2.9184 2.00000
268 -2.8821 2.00000
269 -2.8731 2.00000
270 -2.8636 2.00000
271 -2.7719 2.00000
272 -2.7454 2.00000
273 -2.7202 2.00000
274 -2.6563 2.00000
275 -2.5746 2.00000
276 -2.5588 2.00000
277 -2.5381 2.00000
278 -2.5118 2.00000
279 -2.5012 2.00000
280 -1.6666 1.99967
281 3.1912 -0.00000
282 3.3574 -0.00000
283 3.6745 -0.00000
284 4.0390 0.00000
285 4.0578 0.00000
286 4.0843 0.00000
287 4.1093 0.00000
288 4.1860 0.00000
289 4.4397 0.00000
290 4.4775 0.00000
291 4.6323 0.00000
292 4.6876 0.00000
293 4.8139 0.00000
294 4.9854 0.00000
295 5.1148 0.00000
296 5.2235 0.00000
297 5.3005 0.00000
298 5.3858 0.00000
299 5.4360 0.00000
300 5.5824 0.00000
301 5.6360 0.00000
302 5.6535 0.00000
303 5.6800 0.00000
304 5.7837 0.00000
305 5.9208 0.00000
306 5.9776 0.00000
307 6.0489 0.00000
308 6.0940 0.00000
309 6.1504 0.00000
310 6.2204 0.00000
311 6.2678 0.00000
312 6.3035 0.00000
313 6.3315 0.00000
314 6.3684 0.00000
315 6.3745 0.00000
316 6.4370 0.00000
317 6.4641 0.00000
318 6.5046 0.00000
319 6.5197 0.00000
320 6.5565 0.00000
321 6.5757 0.00000
322 6.5963 0.00000
323 6.6650 0.00000
324 6.7043 0.00000
325 6.7127 0.00000
326 6.7379 0.00000
327 6.7718 0.00000
328 6.7845 0.00000
329 6.8043 0.00000
330 6.8449 0.00000
331 6.8771 0.00000
332 6.8817 0.00000
333 6.9059 0.00000
334 6.9276 0.00000
335 6.9490 0.00000
336 6.9651 0.00000
337 6.9776 0.00000
338 7.0116 0.00000
339 7.0654 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
19.209 26.805 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.805 37.410 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.010 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.010 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.009 -1.965 -0.018 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 57492.32145 57466.47695-69081.07143 -72.52507 371.74457 -134.70708
Hartree 67439.52761 67166.39850-56795.50018 8.24044 428.46203 -98.80334
E(xc) -2610.45396 -2608.98799 -2610.39801 0.63996 -0.18184 -0.30739
Local ************************117973.81519 69.97875 -823.47115 205.21016
n-local -801.21313 -795.92015 -783.99470 -10.96091 -5.48676 0.91607
augment 335.45762 332.16121 329.98441 0.91605 2.03849 1.59316
Kinetic 10528.00020 10476.34221 10439.29331 12.07342 30.68196 21.09578
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.7106279 -25.0847324 -44.2742221 8.3626305 3.7872910 -5.0026470
in kB -14.9166565 -18.0670687 -31.8881382 6.0231147 2.7277647 -3.6031146
external PRESSURE = -21.6239545 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
-----------------------------------------------------------------------------------------------
0.466E+01 0.109E+02 0.735E+02 -.421E+01 -.101E+02 -.733E+02 -.440E+00 -.724E+00 -.624E-01 -.396E-04 -.937E-04 -.226E-03
0.230E+01 0.778E+01 0.231E+03 -.246E+01 -.757E+01 -.231E+03 0.793E-01 -.261E+00 -.317E+00 -.570E-05 -.400E-04 0.194E-03
0.432E+02 0.564E+02 -.456E+03 -.431E+02 -.573E+02 0.456E+03 -.142E+00 0.874E+00 -.319E+00 0.848E-04 -.227E-03 0.335E-03
0.238E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.403E-04 -.603E-04 0.241E-03
0.178E+02 -.133E+00 -.762E+02 -.151E+02 0.141E+01 0.769E+02 -.295E+01 -.782E+00 -.130E+01 -.856E-04 -.424E-04 -.392E-03
0.815E+01 0.280E+00 0.375E+03 -.797E+01 -.102E+00 -.375E+03 -.184E+00 -.169E+00 0.288E+00 -.540E-04 -.476E-04 0.445E-03
-.863E+01 0.483E+01 -.215E+03 0.213E+01 -.224E+01 0.216E+03 0.658E+01 -.256E+01 -.764E+00 0.353E-04 -.852E-04 -.106E-03
-.349E+00 -.604E-01 0.743E+02 0.227E+00 -.164E+00 -.741E+02 0.156E-01 -.605E-02 0.185E-01 -.145E-04 0.700E-04 -.183E-03
-.332E+00 0.563E+01 0.227E+03 0.212E+00 -.527E+01 -.227E+03 0.874E-01 -.345E+00 -.265E+00 0.494E-06 0.165E-04 0.231E-03
0.184E+02 -.726E+02 -.472E+03 -.211E+02 0.704E+02 0.468E+03 0.302E+01 0.203E+01 0.404E+01 0.622E-04 0.288E-03 0.762E-03
0.319E+01 -.145E+02 0.509E+03 -.342E+01 0.171E+02 -.511E+03 0.228E+00 -.262E+01 0.161E+01 0.289E-04 0.179E-03 0.989E-04
0.998E+01 0.389E+01 -.102E+03 -.948E+01 -.420E+01 0.102E+03 -.233E+00 0.174E+00 0.699E+00 -.106E-03 0.348E-04 -.262E-03
0.662E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.736E-01 -.252E-01 0.374E+00 -.664E-04 0.930E-04 0.411E-03
0.120E+01 0.208E+02 -.272E+03 -.723E+00 -.196E+02 0.273E+03 -.403E+00 -.125E+01 -.120E+01 0.529E-05 0.735E-04 -.735E-05
-.387E+01 -.172E+01 0.812E+02 0.393E+01 0.124E+01 -.817E+02 -.398E-01 0.421E+00 0.242E+00 0.558E-04 -.810E-04 -.166E-03
-.648E+01 0.633E+01 0.227E+03 0.648E+01 -.605E+01 -.227E+03 0.788E-01 -.310E+00 0.238E+00 0.113E-05 -.170E-04 0.206E-03
-.468E+02 0.856E+02 -.492E+03 0.438E+02 -.820E+02 0.490E+03 0.292E+01 -.368E+01 0.244E+01 -.244E-04 -.128E-03 0.199E-03
-.592E+01 -.432E+01 0.511E+03 0.553E+01 0.711E+01 -.513E+03 0.437E+00 -.281E+01 0.157E+01 0.153E-04 -.997E-04 0.349E-03
0.144E+01 -.167E+02 -.646E+02 -.209E+01 0.179E+02 0.643E+02 0.351E+00 -.373E+00 0.137E+00 0.110E-03 -.604E-04 -.420E-03
-.126E+01 0.707E+00 0.381E+03 0.130E+01 -.680E+00 -.380E+03 -.187E-01 0.317E-01 -.335E+00 0.230E-04 -.646E-04 0.458E-03
-.110E+02 -.228E+02 -.227E+03 0.137E+02 0.226E+02 0.226E+03 -.263E+01 0.232E+00 0.145E+01 0.720E-05 -.624E-04 -.125E-03
-.264E+01 -.847E+01 0.745E+02 0.246E+01 0.748E+01 -.742E+02 0.123E+00 0.911E+00 -.209E+00 0.523E-04 0.790E-04 -.187E-03
-.497E-02 0.452E+01 0.232E+03 0.370E+00 -.430E+01 -.232E+03 -.305E+00 -.201E+00 0.241E+00 -.175E-04 0.291E-04 0.233E-03
-.376E+02 -.730E+02 -.478E+03 0.329E+02 0.744E+02 0.481E+03 0.435E+01 -.145E+01 -.370E+01 -.649E-04 0.105E-03 0.572E-03
-.667E+01 -.680E+01 0.512E+03 0.614E+01 0.959E+01 -.513E+03 0.571E+00 -.280E+01 0.159E+01 0.346E-05 0.161E-03 0.233E-03
-.303E+01 0.420E+01 -.103E+03 0.208E+01 -.566E+01 0.101E+03 0.129E+01 0.829E+00 0.228E+01 0.951E-04 0.364E-04 -.308E-03
-.265E+01 -.643E+01 0.385E+03 0.244E+01 0.607E+01 -.385E+03 0.211E+00 0.371E+00 -.696E-01 0.173E-04 0.101E-03 0.444E-03
-.245E+02 0.141E+02 -.279E+03 0.220E+02 -.151E+02 0.278E+03 0.258E+01 0.111E+01 0.562E+00 -.248E-04 0.559E-04 -.796E-04
-.253E+02 0.235E+02 -.554E+03 0.289E+02 -.229E+02 0.552E+03 -.342E+01 -.670E+00 0.243E+01 -.292E-04 0.123E-03 0.613E-03
-.476E+01 0.695E+02 -.572E+03 0.227E+01 -.675E+02 0.569E+03 0.239E+01 -.170E+01 0.286E+01 -.131E-04 -.128E-03 0.552E-03
0.342E+02 -.323E+02 -.582E+03 -.290E+02 0.313E+02 0.577E+03 -.389E+01 0.367E+00 0.507E+01 -.187E-03 0.303E-03 0.822E-03
0.767E+02 -.484E+02 0.902E+03 -.965E+02 0.414E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.133E-03 -.325E-03 -.758E-04
0.519E+02 -.252E+02 -.115E+03 -.622E+02 0.374E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.213E-03 -.216E-03 -.422E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.708E+01 -.457E+03 0.240E+02 0.173E+01 -.266E+00 0.649E-06 -.906E-04 0.529E-03
0.868E+02 0.971E+02 -.344E+03 -.958E+02 -.107E+03 0.326E+03 0.895E+01 0.101E+02 0.188E+02 -.572E-04 -.458E-03 0.263E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.145E+02 0.377E-04 -.175E-03 -.229E-03
-.622E+02 -.289E+02 0.697E+02 0.806E+02 0.385E+02 -.787E+02 -.184E+02 -.974E+01 0.894E+01 -.189E-03 -.186E-03 -.493E-03
-.857E+02 0.652E+01 0.447E+03 0.107E+03 -.909E+01 -.447E+03 -.211E+02 0.250E+01 -.794E-01 -.212E-04 -.116E-03 0.581E-03
0.264E+02 -.256E+02 -.623E+03 -.187E+02 0.121E+02 0.638E+03 -.767E+01 0.133E+02 -.154E+02 0.165E-04 0.239E-03 0.610E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.436E+01 -.858E-04 -.406E-05 0.639E-03
0.634E+02 -.870E+01 -.932E+02 -.773E+02 0.573E+01 0.777E+02 0.133E+02 0.230E+01 0.167E+02 0.218E-03 -.426E-04 -.735E-03
0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.444E+01 -.954E-04 -.109E-03 0.536E-03
0.469E+02 -.875E+02 -.326E+03 -.521E+02 0.105E+03 0.343E+03 0.526E+01 -.175E+02 -.164E+02 -.181E-03 -.137E-03 -.477E-03
-.215E+02 0.976E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.679E+01 0.217E+02 -.900E+01 -.134E-05 -.663E-04 -.116E-03
0.796E+02 0.882E+02 -.864E+03 -.826E+02 -.721E+02 0.895E+03 0.296E+01 -.161E+02 -.312E+02 0.225E-03 -.433E-03 0.636E-03
-.256E+02 -.455E+02 0.303E+03 0.321E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.657E-04 -.187E-03 0.116E-03
-.578E+02 0.110E+03 -.948E+03 0.618E+02 -.117E+03 0.970E+03 -.396E+01 0.722E+01 -.225E+02 -.268E-04 0.851E-04 0.654E-03
0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.279E-03 -.313E-03 0.279E-03
0.728E+02 -.455E+02 -.690E+02 -.882E+02 0.547E+02 0.783E+02 0.151E+02 -.898E+01 -.980E+01 -.100E-03 0.170E-03 -.503E-03
0.103E+03 -.254E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.151E+01 -.449E+00 0.351E-04 0.133E-03 0.567E-03
-.654E+02 -.117E+02 -.440E+03 0.809E+02 -.139E+01 0.427E+03 -.153E+02 0.132E+02 0.135E+02 0.124E-04 0.522E-03 0.289E-03
-.458E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.109E-03 0.361E-03 -.392E-03
-.519E+02 -.408E+02 0.583E+02 0.664E+02 0.513E+02 -.693E+02 -.145E+02 -.104E+02 0.110E+02 -.193E-03 0.211E-03 -.232E-03
-.892E+02 0.388E+01 0.446E+03 0.111E+03 -.561E+01 -.446E+03 -.219E+02 0.170E+01 -.207E+00 -.340E-04 0.322E-04 0.603E-03
-.674E+02 0.805E+02 -.701E+03 0.879E+02 -.884E+02 0.718E+03 -.204E+02 0.788E+01 -.169E+02 -.421E-04 -.113E-03 0.541E-03
0.992E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.246E+01 -.965E-04 0.293E-03 0.572E-03
0.471E+02 0.312E+02 -.146E+03 -.585E+02 -.351E+02 0.128E+03 0.116E+02 0.396E+01 0.171E+02 0.144E-03 0.111E-03 -.305E-03
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.377E+01 -.139E-03 0.122E-03 0.423E-03
0.569E+02 0.110E+02 -.405E+03 -.686E+02 -.867E+01 0.423E+03 0.118E+02 -.237E+01 -.171E+02 -.110E-03 0.101E-03 -.221E-03
-.356E+02 0.765E+02 0.131E+03 0.451E+02 -.956E+02 -.117E+03 -.935E+01 0.192E+02 -.132E+02 0.237E-04 0.108E-03 -.150E-03
-.412E+02 -.395E+02 0.345E+03 0.520E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.515E-04 0.447E-04 0.256E-03
-.979E+02 -.622E+02 -.946E+03 0.108E+03 0.692E+02 0.971E+03 -.998E+01 -.684E+01 -.242E+02 0.527E-04 0.234E-03 0.124E-02
0.684E+02 -.480E+02 0.908E+03 -.898E+02 0.414E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.369E-04 -.281E-03 0.485E-04
0.535E+02 -.174E+02 -.117E+03 -.666E+02 0.312E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.251E-03 -.231E-03 -.536E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.105E-03 -.836E-04 0.691E-03
-.196E+02 0.109E+03 -.349E+03 0.924E+01 -.124E+03 0.331E+03 0.104E+02 0.144E+02 0.187E+02 0.233E-03 -.366E-03 -.308E-04
-.578E+02 0.822E+02 0.856E+03 0.545E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.166E+02 0.205E-03 -.208E-03 -.748E-04
-.785E+02 -.456E+02 0.117E+03 0.966E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.780E-04 -.169E-03 -.491E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 -.694E-05 -.110E-03 0.416E-03
-.762E+02 -.104E+03 -.496E+03 0.861E+02 0.128E+03 0.490E+03 -.984E+01 -.237E+02 0.605E+01 -.137E-03 -.113E-03 0.405E-03
0.776E-01 0.701E+02 0.696E+03 0.348E+00 -.869E+02 -.700E+03 -.374E+00 0.168E+02 0.366E+01 0.892E-04 -.905E-04 0.578E-03
0.784E+01 0.625E+02 -.128E+03 -.121E+02 -.785E+02 0.114E+03 0.526E+01 0.157E+02 0.122E+02 -.268E-03 -.187E-03 -.214E-03
0.545E+01 -.823E+02 0.642E+03 -.827E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.490E+01 0.526E-04 -.157E-03 0.676E-03
-.818E+01 -.145E+03 -.320E+03 0.717E+00 0.166E+03 0.334E+03 0.751E+01 -.212E+02 -.140E+02 0.294E-03 -.196E-04 -.413E-03
-.311E+02 0.591E+02 0.147E+03 0.363E+02 -.742E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.361E-04 -.229E-04 0.190E-04
0.153E+02 0.209E+03 -.905E+03 -.212E+02 -.233E+03 0.921E+03 0.584E+01 0.242E+02 -.155E+02 -.117E-03 -.370E-03 0.762E-03
-.145E+02 -.616E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.333E+01 -.163E+02 0.904E+01 0.842E-04 -.148E-03 0.135E-03
0.742E+02 0.112E+03 -.100E+04 -.872E+02 -.114E+03 0.103E+04 0.132E+02 0.126E+01 -.300E+02 0.171E-03 -.469E-03 0.105E-02
0.704E+02 -.468E+02 0.904E+03 -.926E+02 0.409E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.303E-04 -.339E-03 0.364E-03
0.465E+02 -.591E+02 -.111E+03 -.576E+02 0.713E+02 0.126E+03 0.110E+02 -.121E+02 -.154E+02 0.277E-03 0.194E-03 -.649E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.778E-04 0.937E-04 0.752E-03
-.234E+02 0.630E+01 -.494E+03 0.253E+02 -.221E+02 0.484E+03 -.167E+01 0.157E+02 0.105E+02 -.124E-03 0.372E-03 0.493E-03
-.554E+02 0.822E+02 0.856E+03 0.510E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.117E-03 0.363E-03 -.124E-03
-.600E+02 -.361E+02 0.806E+02 0.751E+02 0.481E+02 -.936E+02 -.151E+02 -.119E+02 0.130E+02 0.141E-04 0.159E-03 -.149E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.182E-04 0.110E-03 0.464E-03
-.108E+03 0.582E+02 -.650E+03 0.126E+03 -.663E+02 0.657E+03 -.183E+02 0.812E+01 -.775E+01 -.103E-03 -.202E-03 0.171E-03
0.458E+01 0.491E+02 0.701E+03 -.464E+01 -.641E+02 -.705E+03 0.125E+00 0.150E+02 0.387E+01 0.104E-03 0.339E-03 0.446E-03
0.442E+02 0.632E+02 -.179E+03 -.578E+02 -.772E+02 0.164E+03 0.128E+02 0.144E+02 0.172E+02 -.178E-04 0.228E-03 -.461E-03
0.112E+01 -.922E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.390E+01 0.683E-04 0.139E-03 0.528E-03
0.262E+02 0.173E+02 -.389E+03 -.365E+02 -.109E+02 0.402E+03 0.103E+02 -.640E+01 -.126E+02 0.143E-03 -.630E-05 -.222E-03
-.361E+02 0.228E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.976E+01 0.742E+01 -.144E+02 -.652E-04 0.115E-03 0.349E-05
0.404E+02 -.923E+02 -.628E+03 -.513E+02 0.907E+02 0.605E+03 0.111E+02 0.165E+01 0.232E+02 0.116E-03 0.543E-03 0.118E-02
-.231E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.539E-04 0.889E-04 0.254E-03
0.908E+02 -.140E+03 -.850E+03 -.101E+03 0.153E+03 0.864E+03 0.102E+02 -.129E+02 -.136E+02 -.191E-03 0.650E-03 0.153E-02
0.828E+01 0.956E+02 -.949E+03 -.336E+01 -.101E+03 0.969E+03 -.514E+01 0.522E+01 -.199E+02 -.336E-04 -.390E-04 0.131E-02
0.513E+01 0.295E+01 -.488E+03 -.268E+02 0.201E+02 0.481E+03 0.217E+02 -.232E+02 0.722E+01 0.168E-03 -.300E-03 0.498E-03
-.776E+02 -.159E+03 -.948E+03 0.104E+03 0.152E+03 0.976E+03 -.265E+02 0.681E+01 -.279E+02 -.392E-03 -.213E-03 0.608E-03
-.946E+02 0.821E+01 -.927E+03 0.116E+03 0.230E+02 0.938E+03 -.214E+02 -.312E+02 -.105E+02 -.181E-03 0.170E-03 0.152E-02
0.870E+02 -.151E+03 -.707E+03 -.991E+02 0.173E+03 0.679E+03 0.126E+02 -.225E+02 0.279E+02 0.401E-04 0.418E-03 0.124E-02
-.437E+02 0.718E+01 -.912E+03 0.217E+02 -.162E+02 0.935E+03 0.213E+02 0.975E+01 -.229E+02 -.272E-03 0.126E-03 0.112E-02
0.114E+03 -.112E+03 -.733E+03 -.144E+03 0.130E+03 0.764E+03 0.273E+02 -.161E+02 -.308E+02 -.468E-03 0.248E-03 0.813E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.389E-07 -.556E-04 -.202E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.157E-04 -.450E-04 -.629E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.204E-04 0.198E-05 0.695E-05
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.152E-05 0.589E-04 -.130E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.793E-05 -.309E-04 -.162E-06
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.768E-05 -.587E-04 -.236E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.906E-05 0.106E-04 0.329E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.496E-05 0.653E-04 -.750E-04
-.325E+02 0.388E+02 -.275E+02 0.382E+02 -.419E+02 0.230E+02 -.567E+01 0.305E+01 0.444E+01 -.477E-05 -.343E-04 0.291E-04
0.458E+02 0.546E+02 -.958E+02 -.517E+02 -.593E+02 0.924E+02 0.582E+01 0.466E+01 0.340E+01 -.225E-04 -.866E-04 0.400E-04
0.478E+02 -.753E+02 -.145E+03 -.528E+02 0.819E+02 0.145E+03 0.502E+01 -.660E+01 0.550E+00 -.962E-04 -.204E-04 0.117E-03
-.251E+02 0.748E+02 -.162E+03 0.275E+02 -.825E+02 0.163E+03 -.243E+01 0.774E+01 -.460E+00 0.242E-04 -.123E-04 0.231E-03
0.307E+02 -.413E+01 -.199E+03 -.350E+02 0.160E+01 0.206E+03 0.428E+01 0.249E+01 -.664E+01 0.850E-05 0.427E-04 0.276E-03
-.871E+02 -.104E+02 -.156E+03 0.932E+02 0.116E+02 0.157E+03 -.737E+01 -.102E+01 -.137E+01 0.713E-05 0.388E-04 0.123E-03
-.578E+02 0.273E+02 -.140E+03 0.685E+02 -.334E+02 0.142E+03 -.826E+01 0.481E+01 -.240E+01 -.147E-03 0.642E-04 0.941E-04
0.372E+02 -.373E+02 -.654E+02 -.388E+02 0.381E+02 0.570E+02 0.208E+01 -.113E+01 0.818E+01 -.364E-04 0.379E-04 0.252E-03
-----------------------------------------------------------------------------------------------
-.132E+03 -.454E+02 0.879E+02 0.242E-12 0.789E-12 -.335E-11 0.132E+03 0.454E+02 -.879E+02 -.410E-03 0.516E-03 0.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.005235 0.064081 0.069566
3.63426 1.19171 7.19257 -0.078621 -0.054631 -0.073373
2.94880 0.85849 14.26210 -0.030517 -0.072620 -0.079917
0.97123 3.85722 3.50329 -0.012676 -0.028861 -0.021702
0.90298 3.70573 10.83359 -0.167812 0.491361 -0.637323
3.41744 3.59745 5.35298 -0.004341 0.008330 -0.078526
3.35321 3.37445 12.56294 0.074692 0.024446 0.171914
1.24822 6.13428 8.94548 -0.106884 -0.230707 0.221589
3.69168 6.06675 7.18110 -0.032881 0.006118 0.036190
3.22050 5.75708 14.48362 0.292501 -0.134909 0.195290
1.09875 8.71490 3.43082 -0.003609 -0.010756 -0.036495
0.85291 8.51974 10.85694 0.271708 -0.130456 -0.076122
3.49687 8.47842 5.34982 -0.012569 -0.033142 -0.083339
3.36003 8.17654 12.62847 0.071685 -0.092862 0.096679
6.08082 1.67149 9.05690 0.020558 -0.053839 -0.214085
8.46497 0.94761 7.21716 0.074658 -0.025958 -0.107008
7.93424 1.18282 14.44783 -0.019499 -0.032949 -0.001718
5.80672 3.57953 3.47663 0.043587 -0.016961 -0.011271
5.83939 4.12208 10.79654 -0.296165 0.855912 -0.230488
8.24510 3.37049 5.37307 0.016566 0.057450 -0.081366
8.16013 3.43689 12.55317 0.060341 -0.020873 -0.017839
6.15272 6.59847 9.01979 -0.058780 -0.079546 0.114866
8.52731 5.87548 7.14392 0.059812 0.016039 0.022371
7.97573 6.39432 15.24608 -0.302549 -0.081499 -0.101240
5.87792 8.45681 3.45466 0.041819 -0.006031 -0.001132
5.74215 8.99612 10.84903 0.340825 -0.634662 0.545126
8.34349 8.26946 5.30158 -0.001244 0.011483 -0.103834
8.19018 8.33660 12.75769 0.036748 0.125072 -0.079502
9.40277 3.76738 15.24801 0.133237 -0.094524 0.029315
5.29374 2.09073 15.20853 -0.110206 0.249690 0.107049
5.55486 4.98371 16.36407 1.364499 -0.664657 -0.025678
0.68906 0.15158 2.41805 -0.010701 -0.017087 0.018910
0.78567 0.28331 10.26951 -0.112210 0.010491 -0.072910
2.92915 2.34931 6.28508 0.005042 0.009018 0.033111
2.93205 1.81661 12.93473 -0.021149 0.033214 -0.059465
1.49618 2.62137 2.51760 0.005111 0.038108 0.009368
1.51343 2.69829 9.71899 -0.019373 -0.155287 -0.067737
4.06631 4.77389 6.27283 0.020615 -0.070826 -0.009749
3.48587 4.26105 13.93778 0.049062 -0.202427 -0.059638
4.52441 3.01355 4.30959 0.032648 -0.021532 0.011061
4.36128 3.65678 11.25752 -0.545136 -0.672743 1.230799
2.16173 4.24702 4.55125 -0.041262 0.021243 0.017620
1.92296 3.96519 12.03035 0.052183 0.003905 0.008299
2.59657 0.68791 8.34404 0.027308 -0.004396 -0.017316
1.47708 0.68616 14.93680 -0.048183 0.013830 0.003206
0.12807 1.41329 7.87155 -0.035746 0.028617 -0.027955
8.73867 2.24017 15.42381 -0.003519 0.046527 0.019814
0.48642 5.07362 2.56712 -0.004602 -0.015675 0.022270
0.68239 5.13945 10.10047 -0.271561 0.169219 -0.470066
2.99592 7.23511 6.28094 -0.015265 0.048876 -0.007445
3.68319 6.69615 13.21412 0.179039 0.130516 0.256035
1.60715 7.43449 2.49554 0.004334 0.001349 0.019671
1.39514 7.58721 9.65202 -0.021768 0.133751 0.055259
4.10124 9.67208 6.28252 0.019839 -0.027597 0.022346
3.66446 9.20255 13.85435 -0.005278 -0.045758 -0.047337
4.63566 7.89038 4.34491 0.013628 0.003128 0.030593
4.27747 8.48321 11.32740 0.129561 -0.010984 -0.085873
2.26703 9.11407 4.49902 -0.018167 0.024639 0.031169
1.81109 8.41904 12.17321 0.081526 -0.059831 0.012677
2.69151 5.62938 8.39388 0.062570 0.022035 -0.067453
0.27148 6.26216 7.65740 -0.009659 0.065190 -0.075366
8.99223 5.23270 15.91695 -0.068185 0.125506 0.036235
5.42859 9.62889 2.44543 0.010621 -0.012673 0.012099
5.59987 0.78541 10.34024 0.068645 -0.047091 0.235615
7.95691 1.90265 6.00586 -0.027892 0.025506 0.038133
7.64464 1.95253 13.02691 0.035987 0.031156 -0.019775
6.33020 2.31104 2.53359 -0.014694 0.024677 0.008158
6.41125 3.16724 9.60722 0.081212 -0.050502 0.196928
8.55761 4.33848 6.64003 -0.012657 -0.087485 -0.033194
8.98591 4.16887 13.72374 0.041234 0.036325 0.018610
9.49345 3.21236 4.35201 0.051483 -0.031073 0.000416
9.21417 3.18482 11.40914 1.036328 -0.321735 -1.706351
6.97112 3.95283 4.55476 -0.043831 0.014026 0.013123
6.86905 4.24423 12.05243 0.038587 0.000727 -0.012489
7.38561 0.95345 8.42688 -0.091236 0.026520 0.080000
6.51173 0.94792 15.24583 -0.101281 0.035713 -0.017261
4.94423 1.81539 7.91366 0.075553 0.017395 0.086558
3.82610 1.46002 15.51093 0.197893 0.012154 -0.000666
5.39188 4.76836 2.47371 -0.007946 -0.002647 -0.009338
5.71996 5.64559 10.25988 -0.192036 0.059000 -0.337056
8.04192 6.78240 5.88734 -0.033560 0.040638 0.003378
8.15600 6.99988 13.70665 0.161183 -0.122078 0.172855
6.37031 7.17392 2.51569 0.011695 0.018415 0.013022
6.31022 8.09821 9.62411 -0.013822 0.120360 -0.051216
8.65981 9.20799 6.59356 0.011176 -0.025688 0.019362
8.63921 9.52943 13.90667 0.038228 0.017721 -0.017260
9.59077 8.13619 4.28109 0.063483 -0.027172 0.017693
9.11864 8.07752 11.38299 -0.761064 0.393791 1.676557
7.07350 8.86620 4.48648 -0.053434 0.039040 -0.001701
6.74456 8.83225 12.16252 0.065684 -0.011169 0.010623
7.55532 6.06459 8.42570 -0.020320 -0.008125 -0.004747
6.52686 5.63999 15.21280 0.198133 0.054869 0.034538
5.06044 6.64361 7.82687 0.006866 0.020980 -0.045912
4.13405 5.74095 15.92136 -0.270218 -0.128527 -0.077330
5.51924 3.33411 16.21825 -0.217508 0.248551 -0.269679
5.27087 2.60135 13.63481 0.002311 -0.135865 0.007230
8.07450 7.58725 16.36796 0.039216 -0.138479 -0.071643
1.18190 3.57056 15.78111 -0.049026 -0.049125 -0.049415
1.67838 6.27260 14.71819 0.599695 -0.015985 0.350752
6.34595 5.00305 17.87697 -0.661968 0.759480 -0.589567
3.85552 6.51721 18.49985 -2.905844 1.774409 0.712307
0.99677 1.09538 2.51430 0.003065 -0.016092 -0.013077
1.93781 2.90544 1.70088 0.007467 -0.015705 -0.004096
0.92650 5.96792 2.56807 0.009624 0.010037 -0.010723
2.03831 7.68318 1.66149 0.000326 -0.015588 0.005092
5.76374 0.82128 2.53251 0.003433 -0.014855 -0.027876
6.70644 2.57656 1.67841 0.000186 -0.011927 0.002135
5.76637 5.69054 2.53888 0.013660 0.017418 -0.011065
6.75992 7.42664 1.66255 0.004144 -0.019585 0.004478
5.99415 2.20627 13.09871 -0.004736 -0.009121 -0.053024
0.79777 0.13179 14.50880 -0.081255 -0.041710 -0.024337
7.47764 8.34790 16.27324 -0.000628 0.026236 0.000417
1.45422 2.62981 15.82204 0.005671 0.032002 0.001056
1.19552 5.96467 15.50511 -0.001873 -0.038476 0.155774
7.32187 5.14940 18.01924 -1.266615 0.108107 -0.618808
4.63897 6.05891 18.68035 2.375557 -1.274801 0.042337
3.65855 6.62477 17.55959 0.474274 -0.326532 -0.159766
-----------------------------------------------------------------------------------
total drift: 0.069020 0.071572 0.020465
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2217675872 eV
energy without entropy= -846.2333634677 energy(sigma->0) = -846.22563288
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 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 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.942 0.468 2.027
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.983 0.513 2.119
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 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.461 2.016
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.623 0.957 0.475 2.055
30 0.627 0.973 0.490 2.090
31 0.607 0.905 0.437 1.949
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.002 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.240 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.983 0.006 4.225
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 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.950 0.006 4.197
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 4.259
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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.970 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 1.229 2.973 0.005 4.207
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 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.979 0.006 4.226
93 1.231 3.007 0.005 4.242
94 1.234 2.949 0.005 4.188
95 1.234 2.984 0.005 4.222
96 1.246 2.981 0.010 4.237
97 1.244 2.953 0.011 4.208
98 1.246 2.956 0.011 4.212
99 1.246 2.953 0.010 4.209
100 1.233 2.933 0.008 4.175
101 1.240 2.989 0.016 4.244
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 0.153 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 0.155
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.142 0.005 0.000 0.147
116 0.169 0.007 0.001 0.177
117 0.155 0.006 0.000 0.162
--------------------------------------------------
tot 108.10 239.20 16.04 363.35
total amount of memory used by VASP MPI-rank0 426156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12090. 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): 949.416
User time (sec): 774.700
System time (sec): 174.717
Elapsed time (sec): 950.391
Maximum memory used (kb): 942180.
Average memory used (kb): N/A
Minor page faults: 293813
Major page faults: 0
Voluntary context switches: 21596