./iterations/neb0_image03_iter62_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 17:02:03
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 55 1.62 57 1.62 51 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 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.656 0.650- 92 1.63 97 1.64 82 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.857 0.545- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.574 0.508 0.694- 92 1.63 95 1.63 94 1.64 100 1.65
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 0.299 0.186 0.551- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.149 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
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 0.388 0.689 0.567- 14 1.63 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.858 0.519- 14 1.63 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.202 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 0.924 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.650- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.844 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.677 0.573 0.645- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.64 10 1.67
95 0.567 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.263 0.581- 110 0.98 30 1.65
97 0.828 0.776 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.649 0.634- 114 0.98 10 1.63
100 0.636 0.535 0.758- 115 0.98 31 1.65
101 0.401 0.660 0.792- 117 0.96 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.225 0.558- 96 0.98
111 0.079 0.013 0.619- 45 0.98
112 0.769 0.856 0.695- 97 0.97
113 0.150 0.269 0.675- 98 0.98
114 0.131 0.610 0.665- 99 0.98
115 0.736 0.538 0.762- 100 0.98
116 0.493 0.622 0.800- 101 0.98
117 0.396 0.659 0.751- 101 0.96
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
0.300568520 0.087020950 0.608085220
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344279000 0.345190710 0.536163390
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336068650 0.589611620 0.619080750
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346630850 0.836786560 0.539452110
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813801270 0.122814980 0.616983900
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838207550 0.353908300 0.535938060
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821341710 0.655601050 0.649640500
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841757420 0.856944500 0.544553130
0.966402690 0.387185840 0.650910820
0.541861400 0.212725910 0.647963040
0.574451900 0.508046050 0.693706560
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.299495290 0.185675730 0.551495520
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358812730 0.435842180 0.594708940
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197909710 0.407069140 0.513380120
0.266469850 0.070596270 0.356161400
0.148947550 0.070985080 0.636491450
0.013143400 0.145037230 0.335993460
0.895251170 0.231999390 0.658853030
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387605950 0.688836150 0.566574180
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375195010 0.944390980 0.590988100
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187443510 0.857553170 0.519216820
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925311430 0.538071050 0.679535550
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785313760 0.201824620 0.556268660
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923926060 0.428945790 0.585753650
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705419720 0.436189290 0.514369790
0.757940430 0.097847130 0.359697430
0.667475190 0.097078240 0.650359070
0.507396410 0.186302410 0.337791170
0.392149220 0.148215260 0.661314190
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.844099070 0.719615680 0.585057000
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886878220 0.979708090 0.593699480
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692954730 0.906687360 0.519257450
0.775356140 0.622372230 0.359647080
0.676725010 0.572536470 0.645477650
0.519321740 0.681792840 0.334086530
0.428868390 0.585403470 0.678976470
0.567305080 0.340668030 0.690234040
0.539902630 0.262745110 0.580676600
0.828102620 0.776090360 0.698198110
0.122874580 0.365222570 0.672627420
0.183570790 0.649075250 0.633819700
0.636320220 0.534543420 0.758323370
0.401420330 0.659593200 0.792457320
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
0.616011810 0.224971410 0.558053610
0.078581220 0.013202640 0.618954130
0.769287410 0.856237290 0.694895520
0.149727300 0.268510390 0.674776250
0.130521800 0.609759100 0.665137060
0.736043330 0.537994500 0.761971700
0.493218680 0.622026510 0.800059080
0.395873010 0.659494130 0.751369550
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
0.30056852 0.08702095 0.60808522
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34427900 0.34519071 0.53616339
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33606865 0.58961162 0.61908075
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34663085 0.83678656 0.53945211
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81380127 0.12281498 0.61698390
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83820755 0.35390830 0.53593806
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82134171 0.65560105 0.64964050
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84175742 0.85694450 0.54455313
0.96640269 0.38718584 0.65091082
0.54186140 0.21272591 0.64796304
0.57445190 0.50804605 0.69370656
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29949529 0.18567573 0.55149552
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35881273 0.43584218 0.59470894
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19790971 0.40706914 0.51338012
0.26646985 0.07059627 0.35616140
0.14894755 0.07098508 0.63649145
0.01314340 0.14503723 0.33599346
0.89525117 0.23199939 0.65885303
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38760595 0.68883615 0.56657418
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37519501 0.94439098 0.59098810
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18744351 0.85755317 0.51921682
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92531143 0.53807105 0.67953555
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78531376 0.20182462 0.55626866
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92392606 0.42894579 0.58575365
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70541972 0.43618929 0.51436979
0.75794043 0.09784713 0.35969743
0.66747519 0.09707824 0.65035907
0.50739641 0.18630241 0.33779117
0.39214922 0.14821526 0.66131419
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84409907 0.71961568 0.58505700
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88687822 0.97970809 0.59369948
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69295473 0.90668736 0.51925745
0.77535614 0.62237223 0.35964708
0.67672501 0.57253647 0.64547765
0.51932174 0.68179284 0.33408653
0.42886839 0.58540347 0.67897647
0.56730508 0.34066803 0.69023404
0.53990263 0.26274511 0.58067660
0.82810262 0.77609036 0.69819811
0.12287458 0.36522257 0.67262742
0.18357079 0.64907525 0.63381970
0.63632022 0.53454342 0.75832337
0.40142033 0.65959320 0.79245732
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
0.61601181 0.22497141 0.55805361
0.07858122 0.01320264 0.61895413
0.76928741 0.85623729 0.69489552
0.14972730 0.26851039 0.67477625
0.13052180 0.60975910 0.66513706
0.73604333 0.53799450 0.76197170
0.49321868 0.62202651 0.80005908
0.39587301 0.65949413 0.75136955
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92883584 0.84795998 14.24602595
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35476475 3.36364874 12.56106433
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27476047 5.74536430 14.50362571
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37768192 8.15391601 12.63811141
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92993999 1.19674847 14.45450137
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16776259 3.44859573 12.55578537
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00341645 6.38838642 15.21956975
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20235366 8.35034143 12.75761647
9.41693706 3.77286272 15.24933040
5.28007088 2.07286934 15.18027075
5.59764314 4.95056329 16.25193530
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.91837794 1.80928373 12.92026056
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49638606 4.24698567 13.93265074
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92849555 3.96661196 12.02730517
2.59656749 0.68791265 8.34403531
1.45139259 0.69170133 14.91151801
0.12807350 1.41328918 7.87154726
8.72361388 2.26067630 15.43539795
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77695641 6.71223987 13.27351859
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65602024 9.20244791 13.84548009
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82650954 8.35627251 12.16404551
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01653067 5.24313649 15.91994141
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65234858 1.96664368 13.03208416
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.00303118 4.17978504 13.72284907
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87383549 4.25036802 12.05049084
7.38561409 0.95345375 8.42687629
6.50409184 0.94596144 15.23640418
4.94423299 1.81539030 7.91366344
3.82122749 1.44425692 15.49305722
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.22517145 7.01216546 13.70652818
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64202518 9.54658914 13.90900143
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75237263 8.83505178 12.16499738
7.55531834 6.06459417 8.42569670
6.59422505 5.57897858 15.12204383
5.06043722 6.64360761 7.82687232
4.17903083 5.70435874 15.90684347
5.52800224 3.31957830 16.17058221
5.26098400 2.56027243 13.60390557
8.06929692 7.56247282 16.35716190
1.19732923 3.55884559 15.75809995
1.78877252 6.32479694 14.84892511
6.20050785 5.20876214 17.76575725
3.91156815 6.42728721 18.56543651
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
6.00261620 2.19219341 13.07390140
0.76572055 0.12865075 14.50065929
7.49618270 8.34345015 16.27978988
1.45899072 2.61645116 15.80844206
1.27184619 5.94168779 15.58261820
7.17224174 5.24239057 17.85122916
4.80608065 6.06122536 18.74352811
3.85751329 6.42632184 17.60284538
--------------------------------------------------------------------------------------------------------
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 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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 1352
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) : 0.4236387E+04 (-0.2386783E+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 = 46160.72176671
-Hartree energ DENC = -76263.56100631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17181273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01656246
eigenvalues EBANDS = -1934.02174851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.38730349 eV
energy without entropy = 4236.37074102 energy(sigma->0) = 4236.38178267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667670E+04 (-0.4568432E+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 = 46160.72176671
-Hartree energ DENC = -76263.56100631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17181273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02151085
eigenvalues EBANDS = -6601.69678040
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.28278002 eV
energy without entropy = -431.30429087 energy(sigma->0) = -431.28995030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5119440E+03 (-0.5097557E+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 = 46160.72176671
-Hartree energ DENC = -76263.56100631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17181273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01287920
eigenvalues EBANDS = -7113.63218224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.22681352 eV
energy without entropy = -943.23969271 energy(sigma->0) = -943.23110658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215914E+02 (-0.1211389E+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 = 46160.72176671
-Hartree energ DENC = -76263.56100631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17181273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01270318
eigenvalues EBANDS = -7125.79114328
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.38595057 eV
energy without entropy = -955.39865375 energy(sigma->0) = -955.39018496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3994048E+00 (-0.3988815E+00)
number of electron 559.9999855 magnetization
augmentation part 51.8929104 magnetization
Broyden mixing:
rms(total) = 0.81272E+01 rms(broyden)= 0.81216E+01
rms(prec ) = 0.84387E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -76263.56100631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.17181273
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01266448
eigenvalues EBANDS = -7126.19050942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.78535542 eV
energy without entropy = -955.79801989 energy(sigma->0) = -955.78957691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080736E+03 (-0.4704485E+02)
number of electron 559.9999883 magnetization
augmentation part 42.2565353 magnetization
Broyden mixing:
rms(total) = 0.37651E+01 rms(broyden)= 0.37628E+01
rms(prec ) = 0.37977E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -77566.19930654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.10717328
PAW double counting = 45927.60781566 -45530.98630561
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.69165891
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.71174860 eV
energy without entropy = -847.72334442 energy(sigma->0) = -847.71561388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4646696E+00 (-0.1448848E+01)
number of electron 559.9999885 magnetization
augmentation part 41.5737895 magnetization
Broyden mixing:
rms(total) = 0.14615E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.14895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
1.2788 1.2788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -77773.22807686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.29047993
PAW double counting = 65628.05760567 -65231.12279382
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.69482746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.24707898 eV
energy without entropy = -847.25867484 energy(sigma->0) = -847.25094427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3331168E+00 (-0.9672839E-01)
number of electron 559.9999884 magnetization
augmentation part 41.7875330 magnetization
Broyden mixing:
rms(total) = 0.59330E+00 rms(broyden)= 0.59328E+00
rms(prec ) = 0.61053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0864 1.0864 2.4980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -77868.23365290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.23744060
PAW double counting = 75668.25887380 -75271.38566276
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.24149451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91396220 eV
energy without entropy = -846.92555806 energy(sigma->0) = -846.91782749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4596800E-01 (-0.4067700E-01)
number of electron 559.9999885 magnetization
augmentation part 41.7126267 magnetization
Broyden mixing:
rms(total) = 0.85434E-01 rms(broyden)= 0.85388E-01
rms(prec ) = 0.95990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
2.5215 1.0378 1.0378 1.4065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -77990.54095505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13931851
PAW double counting = 83509.37292885 -83113.07679957
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5371.21302051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.86799420 eV
energy without entropy = -846.87959007 energy(sigma->0) = -846.87185949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6710651E-02 (-0.7403779E-02)
number of electron 559.9999885 magnetization
augmentation part 41.6690293 magnetization
Broyden mixing:
rms(total) = 0.59740E-01 rms(broyden)= 0.59710E-01
rms(prec ) = 0.67853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3814
2.5542 1.6553 1.0264 1.0264 0.6449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78013.32324382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70099224
PAW double counting = 83086.66164131 -82690.32986838
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5349.03475977
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87470485 eV
energy without entropy = -846.88630072 energy(sigma->0) = -846.87857014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.7606420E-04 (-0.6702540E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6827407 magnetization
Broyden mixing:
rms(total) = 0.34221E-01 rms(broyden)= 0.34218E-01
rms(prec ) = 0.42942E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5079 2.2269 1.0346 1.0346 1.0092 1.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78023.39498262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79904396
PAW double counting = 82878.54858889 -82482.13693608
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5339.14087652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87462878 eV
energy without entropy = -846.88622465 energy(sigma->0) = -846.87849407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1455805E-02 (-0.7005195E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6830016 magnetization
Broyden mixing:
rms(total) = 0.11919E-01 rms(broyden)= 0.11907E-01
rms(prec ) = 0.20979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4980
2.9365 2.5222 1.1435 1.1435 0.9015 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78039.77541714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.93942654
PAW double counting = 82555.48962352 -82159.01279199
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5322.96745909
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87608459 eV
energy without entropy = -846.88768046 energy(sigma->0) = -846.87994988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3688227E-02 (-0.4466295E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6882314 magnetization
Broyden mixing:
rms(total) = 0.13575E-01 rms(broyden)= 0.13569E-01
rms(prec ) = 0.17697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
3.1147 2.5423 1.1292 1.1292 1.1450 1.1450 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78051.99682428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00733442
PAW double counting = 82450.92877453 -82054.40207524
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.86751582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87977282 eV
energy without entropy = -846.89136869 energy(sigma->0) = -846.88363811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4366499E-02 (-0.2964652E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6881112 magnetization
Broyden mixing:
rms(total) = 0.94794E-02 rms(broyden)= 0.94712E-02
rms(prec ) = 0.12319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
3.4445 2.4813 2.0539 1.1232 1.1232 0.9069 1.0373 1.0118 1.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78059.11697095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03151018
PAW double counting = 82499.11627425 -82102.58759387
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.77789249
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88413932 eV
energy without entropy = -846.89573519 energy(sigma->0) = -846.88800461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4669442E-02 (-0.1090889E-03)
number of electron 559.9999885 magnetization
augmentation part 41.6857383 magnetization
Broyden mixing:
rms(total) = 0.33476E-02 rms(broyden)= 0.33416E-02
rms(prec ) = 0.54162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
4.7671 2.7549 2.4984 1.0865 1.0865 1.0718 1.0718 0.9044 0.9044 0.8753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78066.88383031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06557934
PAW double counting = 82588.63714132 -82192.11647608
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.04175659
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.88880876 eV
energy without entropy = -846.90040463 energy(sigma->0) = -846.89267405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2555000E-02 (-0.4613684E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6845556 magnetization
Broyden mixing:
rms(total) = 0.37023E-02 rms(broyden)= 0.37008E-02
rms(prec ) = 0.43857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7156
5.3240 2.8283 2.4699 1.0417 1.0417 1.2393 1.0095 1.0095 1.1029 0.8633
0.9408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78071.42667343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07130239
PAW double counting = 82616.08880443 -82219.57260958
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.50272113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89136376 eV
energy without entropy = -846.90295963 energy(sigma->0) = -846.89522905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1089746E-02 (-0.2123725E-04)
number of electron 559.9999885 magnetization
augmentation part 41.6845602 magnetization
Broyden mixing:
rms(total) = 0.25206E-02 rms(broyden)= 0.25188E-02
rms(prec ) = 0.29962E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7030
5.6028 2.8122 2.4592 1.3746 1.1921 1.1921 1.0093 1.0093 1.0480 1.0480
0.8444 0.8444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78072.58360043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06596204
PAW double counting = 82598.90177677 -82202.38640941
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.34071604
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89245350 eV
energy without entropy = -846.90404937 energy(sigma->0) = -846.89631879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.6770766E-03 (-0.3107701E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6848923 magnetization
Broyden mixing:
rms(total) = 0.13579E-02 rms(broyden)= 0.13576E-02
rms(prec ) = 0.17498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
6.7572 3.1484 2.4944 2.4944 0.9724 0.9724 1.1774 1.1774 1.0202 1.0202
0.9702 0.9702 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78073.24135107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06262591
PAW double counting = 82588.53544605 -82192.02028376
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.68010128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89313058 eV
energy without entropy = -846.90472645 energy(sigma->0) = -846.89699587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5743521E-03 (-0.3987824E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6852125 magnetization
Broyden mixing:
rms(total) = 0.68627E-03 rms(broyden)= 0.68550E-03
rms(prec ) = 0.85446E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8491
7.0405 3.4065 2.6059 2.4750 0.9882 0.9882 1.1929 1.1929 1.0272 1.0272
1.1024 1.1024 0.8694 0.8694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78073.98713308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05999654
PAW double counting = 82582.10909672 -82185.59475811
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.93144057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89370493 eV
energy without entropy = -846.90530080 energy(sigma->0) = -846.89757022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1111157E-03 (-0.3141707E-05)
number of electron 559.9999885 magnetization
augmentation part 41.6849701 magnetization
Broyden mixing:
rms(total) = 0.64908E-03 rms(broyden)= 0.64798E-03
rms(prec ) = 0.73112E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8157
7.3084 3.5825 2.8084 2.4795 1.2302 1.2302 0.9829 0.9829 1.2344 0.9183
0.9183 1.0115 1.0115 0.8257 0.7104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78074.16905995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06259714
PAW double counting = 82583.57492566 -82187.06065546
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.75215701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89381605 eV
energy without entropy = -846.90541192 energy(sigma->0) = -846.89768134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4100490E-04 (-0.3314791E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6850943 magnetization
Broyden mixing:
rms(total) = 0.57071E-03 rms(broyden)= 0.57067E-03
rms(prec ) = 0.61928E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
7.3789 3.7858 2.8167 2.4521 1.7561 1.2058 1.2058 0.9692 0.9692 1.0538
1.0538 0.8722 0.8722 0.8564 0.9709 0.9709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78074.23361388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06257616
PAW double counting = 82582.55815833 -82186.04282139
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.68868985
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89385705 eV
energy without entropy = -846.90545292 energy(sigma->0) = -846.89772234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2137788E-04 (-0.2163719E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6851284 magnetization
Broyden mixing:
rms(total) = 0.25421E-03 rms(broyden)= 0.25410E-03
rms(prec ) = 0.28983E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8970
7.7445 4.6532 2.9450 2.4959 2.2809 0.9871 0.9871 1.1566 1.1566 0.9934
0.9934 1.1050 1.0245 1.0245 0.9981 0.8514 0.8514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78074.28664720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06315158
PAW double counting = 82584.93852694 -82188.42260057
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.63684276
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89387843 eV
energy without entropy = -846.90547430 energy(sigma->0) = -846.89774372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8768096E-05 (-0.1552897E-06)
number of electron 559.9999885 magnetization
augmentation part 41.6851284 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46160.72176671
-Hartree energ DENC = -78074.35236853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.06399242
PAW double counting = 82585.56357624 -82189.04740331
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.57221759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89388720 eV
energy without entropy = -846.90548307 energy(sigma->0) = -846.89775249
--------------------------------------------------------------------------------------------------------
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 -90.3486 2 -90.3209 3 -90.2616 4 -89.9566 5 -90.1027
6 -90.2318 7 -90.4567 8 -90.2004 9 -90.2589 10 -90.3011
11 -89.9288 12 -90.4855 13 -90.2189 14 -90.3907 15 -90.4834
16 -90.3031 17 -91.2314 18 -89.9706 19 -90.4293 20 -90.2035
21 -90.5115 22 -90.2674 23 -90.1892 24 -90.7042 25 -89.9496
26 -90.6193 27 -90.1971 28 -91.2351 29 -90.8420 30 -90.6457
31 -90.5939 32 -75.4405 33 -76.3819 34 -76.1676 35 -76.0561
36 -76.4535 37 -76.1583 38 -76.1577 39 -75.9782 40 -76.0676
41 -76.2791 42 -76.0766 43 -75.7726 44 -76.2237 45 -76.3647
46 -76.2268 47 -76.8054 48 -75.4686 49 -76.0082 50 -76.1165
51 -76.2167 52 -76.4208 53 -76.2114 54 -76.1750 55 -76.2417
56 -76.0552 57 -76.3663 58 -76.0565 59 -76.3906 60 -76.1400
61 -76.0896 62 -76.5804 63 -75.4699 64 -76.5416 65 -76.1494
66 -76.9789 67 -76.5061 68 -76.4605 69 -76.1322 70 -76.6480
71 -76.0787 72 -76.4058 73 -76.0632 74 -76.5852 75 -76.2985
76 -76.8247 77 -76.3136 78 -76.4088 79 -75.4943 80 -76.1379
81 -76.1020 82 -76.5892 83 -76.4883 84 -76.2750 85 -76.1768
86 -76.9775 87 -76.0541 88 -76.5743 89 -76.0454 90 -76.5247
91 -76.2011 92 -76.3313 93 -76.2097 94 -76.4137 95 -76.5849
96 -76.5653 97 -76.3761 98 -76.4137 99 -76.0726 100 -76.3871
101 -74.4465 102 -38.9280 103 -40.6603 104 -38.9633 105 -40.6135
106 -38.9419 107 -40.7087 108 -38.9694 109 -40.6879 110 -40.5046
111 -40.3592 112 -40.6202 113 -40.2887 114 -40.1138 115 -40.5943
116 -38.3836 117 -38.6748
E-fermi : -1.0427 XC(G=0): -6.1403 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4911 2.00000
2 -21.9071 2.00000
3 -21.8957 2.00000
4 -21.7898 2.00000
5 -21.6688 2.00000
6 -21.6418 2.00000
7 -21.5967 2.00000
8 -21.5060 2.00000
9 -21.4913 2.00000
10 -21.4275 2.00000
11 -21.3967 2.00000
12 -21.3802 2.00000
13 -21.3089 2.00000
14 -21.2698 2.00000
15 -21.1604 2.00000
16 -21.1296 2.00000
17 -21.1116 2.00000
18 -21.1065 2.00000
19 -21.0673 2.00000
20 -21.0460 2.00000
21 -20.9778 2.00000
22 -20.9126 2.00000
23 -20.8901 2.00000
24 -20.8159 2.00000
25 -20.7852 2.00000
26 -20.7538 2.00000
27 -20.6719 2.00000
28 -20.6031 2.00000
29 -20.5764 2.00000
30 -20.5348 2.00000
31 -20.4564 2.00000
32 -20.4370 2.00000
33 -20.4358 2.00000
34 -20.4041 2.00000
35 -20.3779 2.00000
36 -20.3449 2.00000
37 -20.3360 2.00000
38 -20.2911 2.00000
39 -20.2406 2.00000
40 -20.2033 2.00000
41 -20.1583 2.00000
42 -20.1518 2.00000
43 -20.1440 2.00000
44 -20.1086 2.00000
45 -20.0934 2.00000
46 -20.0588 2.00000
47 -20.0326 2.00000
48 -20.0105 2.00000
49 -19.9831 2.00000
50 -19.9747 2.00000
51 -19.9602 2.00000
52 -19.9225 2.00000
53 -19.9061 2.00000
54 -19.8850 2.00000
55 -19.8782 2.00000
56 -19.8296 2.00000
57 -19.8226 2.00000
58 -19.7939 2.00000
59 -19.7831 2.00000
60 -19.7686 2.00000
61 -19.7512 2.00000
62 -19.7295 2.00000
63 -19.7010 2.00000
64 -19.6883 2.00000
65 -19.6674 2.00000
66 -19.6566 2.00000
67 -19.5783 2.00000
68 -19.5634 2.00000
69 -19.5483 2.00000
70 -19.1799 2.00000
71 -11.7496 2.00000
72 -11.3279 2.00000
73 -11.2059 2.00000
74 -11.0162 2.00000
75 -10.9666 2.00000
76 -10.9410 2.00000
77 -10.9160 2.00000
78 -10.8063 2.00000
79 -10.7828 2.00000
80 -10.7685 2.00000
81 -10.5275 2.00000
82 -10.1568 2.00000
83 -10.0136 2.00000
84 -10.0127 2.00000
85 -9.9823 2.00000
86 -9.9760 2.00000
87 -9.9615 2.00000
88 -9.9141 2.00000
89 -9.8872 2.00000
90 -9.7534 2.00000
91 -9.6661 2.00000
92 -9.5472 2.00000
93 -9.1957 2.00000
94 -9.1162 2.00000
95 -8.9856 2.00000
96 -8.9444 2.00000
97 -8.8931 2.00000
98 -8.8528 2.00000
99 -8.8134 2.00000
100 -8.7695 2.00000
101 -8.7344 2.00000
102 -8.6773 2.00000
103 -8.6088 2.00000
104 -8.5550 2.00000
105 -8.5000 2.00000
106 -8.4191 2.00000
107 -8.3622 2.00000
108 -8.3077 2.00000
109 -8.2049 2.00000
110 -8.1551 2.00000
111 -8.1321 2.00000
112 -8.0642 2.00000
113 -8.0345 2.00000
114 -8.0125 2.00000
115 -8.0012 2.00000
116 -7.9838 2.00000
117 -7.9630 2.00000
118 -7.9425 2.00000
119 -7.9136 2.00000
120 -7.8965 2.00000
121 -7.8917 2.00000
122 -7.8672 2.00000
123 -7.8390 2.00000
124 -7.8026 2.00000
125 -7.7543 2.00000
126 -7.7201 2.00000
127 -7.7026 2.00000
128 -7.6753 2.00000
129 -7.6284 2.00000
130 -7.5784 2.00000
131 -7.5623 2.00000
132 -7.5299 2.00000
133 -7.4986 2.00000
134 -7.4898 2.00000
135 -7.4339 2.00000
136 -7.3991 2.00000
137 -7.2888 2.00000
138 -7.2584 2.00000
139 -7.1930 2.00000
140 -7.1564 2.00000
141 -6.9877 2.00000
142 -6.6964 2.00000
143 -6.3105 2.00000
144 -6.0519 2.00000
145 -5.9808 2.00000
146 -5.8447 2.00000
147 -5.7803 2.00000
148 -5.7567 2.00000
149 -5.7198 2.00000
150 -5.6762 2.00000
151 -5.6626 2.00000
152 -5.6419 2.00000
153 -5.5901 2.00000
154 -5.5622 2.00000
155 -5.5234 2.00000
156 -5.5002 2.00000
157 -5.4860 2.00000
158 -5.4673 2.00000
159 -5.4350 2.00000
160 -5.4177 2.00000
161 -5.4038 2.00000
162 -5.3823 2.00000
163 -5.3702 2.00000
164 -5.3434 2.00000
165 -5.2804 2.00000
166 -5.2591 2.00000
167 -5.2292 2.00000
168 -5.2071 2.00000
169 -5.1282 2.00000
170 -5.0911 2.00000
171 -5.0722 2.00000
172 -5.0621 2.00000
173 -5.0434 2.00000
174 -5.0259 2.00000
175 -4.9990 2.00000
176 -4.9620 2.00000
177 -4.9403 2.00000
178 -4.9228 2.00000
179 -4.8968 2.00000
180 -4.8753 2.00000
181 -4.8509 2.00000
182 -4.8418 2.00000
183 -4.8244 2.00000
184 -4.8184 2.00000
185 -4.7664 2.00000
186 -4.7565 2.00000
187 -4.7305 2.00000
188 -4.7253 2.00000
189 -4.7080 2.00000
190 -4.6998 2.00000
191 -4.6657 2.00000
192 -4.6350 2.00000
193 -4.6098 2.00000
194 -4.6028 2.00000
195 -4.5579 2.00000
196 -4.5247 2.00000
197 -4.5174 2.00000
198 -4.4880 2.00000
199 -4.4688 2.00000
200 -4.4556 2.00000
201 -4.4236 2.00000
202 -4.4146 2.00000
203 -4.3671 2.00000
204 -4.3584 2.00000
205 -4.3398 2.00000
206 -4.3176 2.00000
207 -4.3067 2.00000
208 -4.2758 2.00000
209 -4.2716 2.00000
210 -4.2363 2.00000
211 -4.2149 2.00000
212 -4.1698 2.00000
213 -4.1475 2.00000
214 -4.1227 2.00000
215 -4.0922 2.00000
216 -4.0748 2.00000
217 -4.0462 2.00000
218 -3.9948 2.00000
219 -3.9869 2.00000
220 -3.9627 2.00000
221 -3.9293 2.00000
222 -3.9202 2.00000
223 -3.8855 2.00000
224 -3.8727 2.00000
225 -3.8656 2.00000
226 -3.8519 2.00000
227 -3.8316 2.00000
228 -3.8081 2.00000
229 -3.7693 2.00000
230 -3.7567 2.00000
231 -3.7278 2.00000
232 -3.7135 2.00000
233 -3.6967 2.00000
234 -3.6797 2.00000
235 -3.6345 2.00000
236 -3.6236 2.00000
237 -3.5916 2.00000
238 -3.5728 2.00000
239 -3.5644 2.00000
240 -3.5128 2.00000
241 -3.4913 2.00000
242 -3.4845 2.00000
243 -3.4470 2.00000
244 -3.4437 2.00000
245 -3.4127 2.00000
246 -3.4116 2.00000
247 -3.3686 2.00000
248 -3.3438 2.00000
249 -3.3208 2.00000
250 -3.3119 2.00000
251 -3.2664 2.00000
252 -3.2596 2.00000
253 -3.2535 2.00000
254 -3.2142 2.00000
255 -3.2032 2.00000
256 -3.1795 2.00000
257 -3.1533 2.00000
258 -3.1327 2.00000
259 -3.1105 2.00000
260 -3.0967 2.00000
261 -3.0720 2.00000
262 -3.0540 2.00000
263 -3.0385 2.00000
264 -3.0220 2.00000
265 -3.0084 2.00000
266 -2.9825 2.00000
267 -2.9628 2.00000
268 -2.8941 2.00000
269 -2.8613 2.00000
270 -2.8386 2.00000
271 -2.8256 2.00000
272 -2.7541 2.00000
273 -2.7106 2.00000
274 -2.6945 2.00000
275 -2.6724 2.00000
276 -2.5629 2.00000
277 -2.5077 2.00000
278 -2.5041 2.00000
279 -2.4287 2.00000
280 -1.2110 1.99999
281 2.5169 -0.00000
282 3.1301 -0.00000
283 3.6181 -0.00000
284 4.0303 -0.00000
285 4.3331 0.00000
286 4.4693 0.00000
287 4.5028 0.00000
288 4.5476 0.00000
289 4.6104 0.00000
290 4.8288 0.00000
291 4.8567 0.00000
292 5.1151 0.00000
293 5.1453 0.00000
294 5.1765 0.00000
295 5.2279 0.00000
296 5.2738 0.00000
297 5.3307 0.00000
298 5.3870 0.00000
299 5.4501 0.00000
300 5.5061 0.00000
301 5.6033 0.00000
302 5.6241 0.00000
303 5.7135 0.00000
304 5.7444 0.00000
305 5.8534 0.00000
306 5.8943 0.00000
307 5.9535 0.00000
308 6.0122 0.00000
309 6.0776 0.00000
310 6.1219 0.00000
311 6.1911 0.00000
312 6.2117 0.00000
313 6.2325 0.00000
314 6.2471 0.00000
315 6.3107 0.00000
316 6.3376 0.00000
317 6.3565 0.00000
318 6.4053 0.00000
319 6.4302 0.00000
320 6.5018 0.00000
321 6.5045 0.00000
322 6.5589 0.00000
323 6.5742 0.00000
324 6.6061 0.00000
325 6.6189 0.00000
326 6.6483 0.00000
327 6.6736 0.00000
328 6.7368 0.00000
329 6.7575 0.00000
330 6.7925 0.00000
331 6.7972 0.00000
332 6.8282 0.00000
333 6.8469 0.00000
334 6.8725 0.00000
335 6.8968 0.00000
336 6.9266 0.00000
337 6.9666 0.00000
338 7.0106 0.00000
339 7.0504 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4741 2.00000
2 -21.9826 2.00000
3 -21.8291 2.00000
4 -21.7570 2.00000
5 -21.7229 2.00000
6 -21.6286 2.00000
7 -21.5670 2.00000
8 -21.5319 2.00000
9 -21.4563 2.00000
10 -21.4061 2.00000
11 -21.3735 2.00000
12 -21.3406 2.00000
13 -21.3220 2.00000
14 -21.2966 2.00000
15 -21.2711 2.00000
16 -21.2584 2.00000
17 -21.2237 2.00000
18 -21.2025 2.00000
19 -21.0030 2.00000
20 -20.9885 2.00000
21 -20.8849 2.00000
22 -20.8350 2.00000
23 -20.8310 2.00000
24 -20.7911 2.00000
25 -20.7290 2.00000
26 -20.7004 2.00000
27 -20.6788 2.00000
28 -20.6312 2.00000
29 -20.6155 2.00000
30 -20.5528 2.00000
31 -20.4963 2.00000
32 -20.4554 2.00000
33 -20.4309 2.00000
34 -20.3986 2.00000
35 -20.3410 2.00000
36 -20.3343 2.00000
37 -20.2823 2.00000
38 -20.2465 2.00000
39 -20.2326 2.00000
40 -20.2103 2.00000
41 -20.1942 2.00000
42 -20.1663 2.00000
43 -20.1214 2.00000
44 -20.1049 2.00000
45 -20.0614 2.00000
46 -20.0436 2.00000
47 -20.0362 2.00000
48 -20.0154 2.00000
49 -19.9952 2.00000
50 -19.9923 2.00000
51 -19.9612 2.00000
52 -19.9409 2.00000
53 -19.9078 2.00000
54 -19.8948 2.00000
55 -19.8771 2.00000
56 -19.8409 2.00000
57 -19.8316 2.00000
58 -19.7854 2.00000
59 -19.7728 2.00000
60 -19.7672 2.00000
61 -19.7608 2.00000
62 -19.7470 2.00000
63 -19.7369 2.00000
64 -19.7298 2.00000
65 -19.6722 2.00000
66 -19.6528 2.00000
67 -19.5685 2.00000
68 -19.5634 2.00000
69 -19.5474 2.00000
70 -19.1801 2.00000
71 -11.5372 2.00000
72 -11.4169 2.00000
73 -11.2520 2.00000
74 -11.1089 2.00000
75 -11.0163 2.00000
76 -10.9410 2.00000
77 -10.7260 2.00000
78 -10.6826 2.00000
79 -10.6350 2.00000
80 -10.6026 2.00000
81 -10.5899 2.00000
82 -10.5333 2.00000
83 -10.4386 2.00000
84 -10.3844 2.00000
85 -10.0834 2.00000
86 -9.9695 2.00000
87 -9.8982 2.00000
88 -9.8111 2.00000
89 -9.6526 2.00000
90 -9.3588 2.00000
91 -9.3046 2.00000
92 -9.2397 2.00000
93 -9.2011 2.00000
94 -9.1893 2.00000
95 -9.1807 2.00000
96 -9.1353 2.00000
97 -9.1044 2.00000
98 -8.9863 2.00000
99 -8.7977 2.00000
100 -8.7759 2.00000
101 -8.7504 2.00000
102 -8.6876 2.00000
103 -8.6720 2.00000
104 -8.5705 2.00000
105 -8.5063 2.00000
106 -8.3909 2.00000
107 -8.3006 2.00000
108 -8.2821 2.00000
109 -8.1856 2.00000
110 -8.1440 2.00000
111 -8.1055 2.00000
112 -8.0573 2.00000
113 -8.0356 2.00000
114 -8.0257 2.00000
115 -8.0130 2.00000
116 -7.9861 2.00000
117 -7.9439 2.00000
118 -7.9313 2.00000
119 -7.8899 2.00000
120 -7.8705 2.00000
121 -7.8527 2.00000
122 -7.8359 2.00000
123 -7.8054 2.00000
124 -7.7652 2.00000
125 -7.7539 2.00000
126 -7.7448 2.00000
127 -7.7207 2.00000
128 -7.6885 2.00000
129 -7.6700 2.00000
130 -7.5944 2.00000
131 -7.5846 2.00000
132 -7.5617 2.00000
133 -7.5270 2.00000
134 -7.4772 2.00000
135 -7.4449 2.00000
136 -7.4283 2.00000
137 -7.3437 2.00000
138 -7.2267 2.00000
139 -7.1858 2.00000
140 -7.1326 2.00000
141 -6.9746 2.00000
142 -6.7384 2.00000
143 -6.2336 2.00000
144 -6.0779 2.00000
145 -5.9761 2.00000
146 -5.8657 2.00000
147 -5.7973 2.00000
148 -5.7312 2.00000
149 -5.7115 2.00000
150 -5.7076 2.00000
151 -5.6804 2.00000
152 -5.6436 2.00000
153 -5.5973 2.00000
154 -5.5665 2.00000
155 -5.5378 2.00000
156 -5.4972 2.00000
157 -5.4656 2.00000
158 -5.4078 2.00000
159 -5.3818 2.00000
160 -5.3744 2.00000
161 -5.3559 2.00000
162 -5.3434 2.00000
163 -5.3186 2.00000
164 -5.2760 2.00000
165 -5.2664 2.00000
166 -5.2359 2.00000
167 -5.2119 2.00000
168 -5.1929 2.00000
169 -5.1674 2.00000
170 -5.1462 2.00000
171 -5.1412 2.00000
172 -5.0908 2.00000
173 -5.0756 2.00000
174 -5.0699 2.00000
175 -5.0304 2.00000
176 -5.0198 2.00000
177 -4.9987 2.00000
178 -4.9826 2.00000
179 -4.9414 2.00000
180 -4.8994 2.00000
181 -4.8643 2.00000
182 -4.8524 2.00000
183 -4.8347 2.00000
184 -4.7920 2.00000
185 -4.7829 2.00000
186 -4.7582 2.00000
187 -4.7097 2.00000
188 -4.6999 2.00000
189 -4.6791 2.00000
190 -4.6512 2.00000
191 -4.6403 2.00000
192 -4.6025 2.00000
193 -4.5601 2.00000
194 -4.5358 2.00000
195 -4.5299 2.00000
196 -4.5179 2.00000
197 -4.5005 2.00000
198 -4.4921 2.00000
199 -4.4715 2.00000
200 -4.4448 2.00000
201 -4.4112 2.00000
202 -4.3802 2.00000
203 -4.3690 2.00000
204 -4.3612 2.00000
205 -4.3291 2.00000
206 -4.3175 2.00000
207 -4.2967 2.00000
208 -4.2594 2.00000
209 -4.2566 2.00000
210 -4.2390 2.00000
211 -4.1819 2.00000
212 -4.1808 2.00000
213 -4.1583 2.00000
214 -4.1286 2.00000
215 -4.1075 2.00000
216 -4.0892 2.00000
217 -4.0824 2.00000
218 -4.0733 2.00000
219 -3.9958 2.00000
220 -3.9744 2.00000
221 -3.9285 2.00000
222 -3.8954 2.00000
223 -3.8894 2.00000
224 -3.8724 2.00000
225 -3.8534 2.00000
226 -3.8372 2.00000
227 -3.8340 2.00000
228 -3.8292 2.00000
229 -3.8128 2.00000
230 -3.7591 2.00000
231 -3.7553 2.00000
232 -3.7295 2.00000
233 -3.7051 2.00000
234 -3.6932 2.00000
235 -3.6810 2.00000
236 -3.6386 2.00000
237 -3.6190 2.00000
238 -3.5839 2.00000
239 -3.5572 2.00000
240 -3.5429 2.00000
241 -3.5117 2.00000
242 -3.4561 2.00000
243 -3.4551 2.00000
244 -3.4111 2.00000
245 -3.4005 2.00000
246 -3.3699 2.00000
247 -3.3556 2.00000
248 -3.3266 2.00000
249 -3.3055 2.00000
250 -3.3004 2.00000
251 -3.2893 2.00000
252 -3.2734 2.00000
253 -3.2402 2.00000
254 -3.2145 2.00000
255 -3.1961 2.00000
256 -3.1551 2.00000
257 -3.1345 2.00000
258 -3.1146 2.00000
259 -3.0979 2.00000
260 -3.0902 2.00000
261 -3.0853 2.00000
262 -3.0622 2.00000
263 -3.0377 2.00000
264 -3.0069 2.00000
265 -2.9980 2.00000
266 -2.9813 2.00000
267 -2.9379 2.00000
268 -2.8988 2.00000
269 -2.8952 2.00000
270 -2.8626 2.00000
271 -2.8289 2.00000
272 -2.7752 2.00000
273 -2.7170 2.00000
274 -2.6755 2.00000
275 -2.6355 2.00000
276 -2.5889 2.00000
277 -2.5175 2.00000
278 -2.5110 2.00000
279 -2.4693 2.00000
280 -1.2108 1.99935
281 2.7928 -0.00000
282 3.5652 -0.00000
283 3.6604 -0.00000
284 3.7299 -0.00000
285 3.9712 -0.00000
286 4.1836 -0.00000
287 4.3441 0.00000
288 4.7014 0.00000
289 4.7551 0.00000
290 4.7598 0.00000
291 4.8319 0.00000
292 4.8706 0.00000
293 4.9130 0.00000
294 5.1060 0.00000
295 5.1811 0.00000
296 5.3118 0.00000
297 5.3699 0.00000
298 5.4600 0.00000
299 5.5298 0.00000
300 5.6093 0.00000
301 5.6675 0.00000
302 5.7342 0.00000
303 5.7611 0.00000
304 5.7966 0.00000
305 5.8272 0.00000
306 5.9031 0.00000
307 5.9827 0.00000
308 6.0355 0.00000
309 6.0613 0.00000
310 6.1214 0.00000
311 6.1377 0.00000
312 6.1687 0.00000
313 6.2298 0.00000
314 6.2982 0.00000
315 6.3228 0.00000
316 6.3746 0.00000
317 6.3990 0.00000
318 6.4318 0.00000
319 6.5226 0.00000
320 6.5332 0.00000
321 6.5453 0.00000
322 6.5784 0.00000
323 6.6133 0.00000
324 6.6388 0.00000
325 6.6569 0.00000
326 6.6855 0.00000
327 6.7214 0.00000
328 6.7497 0.00000
329 6.7717 0.00000
330 6.8079 0.00000
331 6.8117 0.00000
332 6.8361 0.00000
333 6.8601 0.00000
334 6.8835 0.00000
335 6.9064 0.00000
336 6.9316 0.00000
337 6.9351 0.00000
338 6.9779 0.00000
339 7.0224 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4787 2.00000
2 -21.9252 2.00000
3 -21.8636 2.00000
4 -21.7827 2.00000
5 -21.7488 2.00000
6 -21.5938 2.00000
7 -21.5697 2.00000
8 -21.5151 2.00000
9 -21.4838 2.00000
10 -21.3936 2.00000
11 -21.3823 2.00000
12 -21.3569 2.00000
13 -21.3249 2.00000
14 -21.3059 2.00000
15 -21.2719 2.00000
16 -21.2323 2.00000
17 -21.2081 2.00000
18 -21.1240 2.00000
19 -21.0402 2.00000
20 -20.9994 2.00000
21 -20.9177 2.00000
22 -20.8918 2.00000
23 -20.8136 2.00000
24 -20.7900 2.00000
25 -20.7513 2.00000
26 -20.7134 2.00000
27 -20.6646 2.00000
28 -20.6116 2.00000
29 -20.5900 2.00000
30 -20.5536 2.00000
31 -20.5050 2.00000
32 -20.4572 2.00000
33 -20.4465 2.00000
34 -20.3946 2.00000
35 -20.3635 2.00000
36 -20.3110 2.00000
37 -20.2652 2.00000
38 -20.2521 2.00000
39 -20.2403 2.00000
40 -20.2182 2.00000
41 -20.2080 2.00000
42 -20.1582 2.00000
43 -20.1120 2.00000
44 -20.0804 2.00000
45 -20.0688 2.00000
46 -20.0472 2.00000
47 -20.0273 2.00000
48 -19.9961 2.00000
49 -19.9773 2.00000
50 -19.9692 2.00000
51 -19.9251 2.00000
52 -19.9193 2.00000
53 -19.9054 2.00000
54 -19.8913 2.00000
55 -19.8700 2.00000
56 -19.8664 2.00000
57 -19.8466 2.00000
58 -19.8141 2.00000
59 -19.8018 2.00000
60 -19.7973 2.00000
61 -19.7858 2.00000
62 -19.7661 2.00000
63 -19.6957 2.00000
64 -19.6724 2.00000
65 -19.6525 2.00000
66 -19.6311 2.00000
67 -19.6212 2.00000
68 -19.5934 2.00000
69 -19.5515 2.00000
70 -19.1800 2.00000
71 -11.5726 2.00000
72 -11.4667 2.00000
73 -11.2474 2.00000
74 -11.0773 2.00000
75 -10.9224 2.00000
76 -10.9045 2.00000
77 -10.7903 2.00000
78 -10.6966 2.00000
79 -10.6265 2.00000
80 -10.5522 2.00000
81 -10.5369 2.00000
82 -10.5208 2.00000
83 -10.4996 2.00000
84 -10.4745 2.00000
85 -10.0148 2.00000
86 -9.9510 2.00000
87 -9.9227 2.00000
88 -9.8954 2.00000
89 -9.4724 2.00000
90 -9.3682 2.00000
91 -9.3542 2.00000
92 -9.2981 2.00000
93 -9.2403 2.00000
94 -9.2142 2.00000
95 -9.1453 2.00000
96 -9.1329 2.00000
97 -9.1139 2.00000
98 -8.9121 2.00000
99 -8.8865 2.00000
100 -8.7556 2.00000
101 -8.6280 2.00000
102 -8.5847 2.00000
103 -8.5129 2.00000
104 -8.4790 2.00000
105 -8.4336 2.00000
106 -8.4045 2.00000
107 -8.3994 2.00000
108 -8.3789 2.00000
109 -8.3288 2.00000
110 -8.2823 2.00000
111 -8.1967 2.00000
112 -8.1724 2.00000
113 -8.0934 2.00000
114 -8.0414 2.00000
115 -8.0157 2.00000
116 -7.9749 2.00000
117 -7.9455 2.00000
118 -7.9019 2.00000
119 -7.8691 2.00000
120 -7.8541 2.00000
121 -7.8455 2.00000
122 -7.8101 2.00000
123 -7.7895 2.00000
124 -7.7720 2.00000
125 -7.7503 2.00000
126 -7.7427 2.00000
127 -7.7059 2.00000
128 -7.6741 2.00000
129 -7.6431 2.00000
130 -7.6296 2.00000
131 -7.6057 2.00000
132 -7.5478 2.00000
133 -7.5297 2.00000
134 -7.5087 2.00000
135 -7.4115 2.00000
136 -7.3905 2.00000
137 -7.3658 2.00000
138 -7.2497 2.00000
139 -7.1942 2.00000
140 -7.1580 2.00000
141 -6.9956 2.00000
142 -6.6885 2.00000
143 -6.2629 2.00000
144 -6.0630 2.00000
145 -6.0076 2.00000
146 -5.8929 2.00000
147 -5.7888 2.00000
148 -5.7056 2.00000
149 -5.6738 2.00000
150 -5.6346 2.00000
151 -5.6265 2.00000
152 -5.6053 2.00000
153 -5.5647 2.00000
154 -5.5570 2.00000
155 -5.5339 2.00000
156 -5.5045 2.00000
157 -5.4745 2.00000
158 -5.4411 2.00000
159 -5.4233 2.00000
160 -5.4070 2.00000
161 -5.3834 2.00000
162 -5.3475 2.00000
163 -5.3217 2.00000
164 -5.2749 2.00000
165 -5.2351 2.00000
166 -5.2077 2.00000
167 -5.1968 2.00000
168 -5.1751 2.00000
169 -5.1620 2.00000
170 -5.1259 2.00000
171 -5.1034 2.00000
172 -5.0871 2.00000
173 -5.0615 2.00000
174 -5.0374 2.00000
175 -5.0202 2.00000
176 -4.9887 2.00000
177 -4.9594 2.00000
178 -4.9483 2.00000
179 -4.9337 2.00000
180 -4.8756 2.00000
181 -4.8649 2.00000
182 -4.8330 2.00000
183 -4.8234 2.00000
184 -4.8025 2.00000
185 -4.7841 2.00000
186 -4.7703 2.00000
187 -4.7499 2.00000
188 -4.7297 2.00000
189 -4.7046 2.00000
190 -4.6780 2.00000
191 -4.6647 2.00000
192 -4.6559 2.00000
193 -4.6213 2.00000
194 -4.5939 2.00000
195 -4.5777 2.00000
196 -4.5421 2.00000
197 -4.5173 2.00000
198 -4.4971 2.00000
199 -4.4646 2.00000
200 -4.4278 2.00000
201 -4.4040 2.00000
202 -4.3831 2.00000
203 -4.3603 2.00000
204 -4.3485 2.00000
205 -4.3170 2.00000
206 -4.2904 2.00000
207 -4.2606 2.00000
208 -4.2389 2.00000
209 -4.2232 2.00000
210 -4.1868 2.00000
211 -4.1633 2.00000
212 -4.1506 2.00000
213 -4.1450 2.00000
214 -4.1252 2.00000
215 -4.0953 2.00000
216 -4.0735 2.00000
217 -4.0502 2.00000
218 -4.0298 2.00000
219 -4.0183 2.00000
220 -4.0036 2.00000
221 -3.9979 2.00000
222 -3.9523 2.00000
223 -3.9472 2.00000
224 -3.9351 2.00000
225 -3.9142 2.00000
226 -3.8781 2.00000
227 -3.8335 2.00000
228 -3.8201 2.00000
229 -3.7749 2.00000
230 -3.7448 2.00000
231 -3.7290 2.00000
232 -3.7074 2.00000
233 -3.7024 2.00000
234 -3.6747 2.00000
235 -3.6421 2.00000
236 -3.6183 2.00000
237 -3.6182 2.00000
238 -3.6066 2.00000
239 -3.5351 2.00000
240 -3.4941 2.00000
241 -3.4861 2.00000
242 -3.4625 2.00000
243 -3.4434 2.00000
244 -3.4312 2.00000
245 -3.4254 2.00000
246 -3.3548 2.00000
247 -3.3495 2.00000
248 -3.3307 2.00000
249 -3.3215 2.00000
250 -3.2982 2.00000
251 -3.2699 2.00000
252 -3.2572 2.00000
253 -3.2416 2.00000
254 -3.2242 2.00000
255 -3.2000 2.00000
256 -3.1957 2.00000
257 -3.1648 2.00000
258 -3.1492 2.00000
259 -3.1253 2.00000
260 -3.1113 2.00000
261 -3.0896 2.00000
262 -3.0567 2.00000
263 -3.0223 2.00000
264 -3.0039 2.00000
265 -2.9871 2.00000
266 -2.9635 2.00000
267 -2.9343 2.00000
268 -2.9266 2.00000
269 -2.8989 2.00000
270 -2.8901 2.00000
271 -2.8418 2.00000
272 -2.7603 2.00000
273 -2.6967 2.00000
274 -2.6894 2.00000
275 -2.6257 2.00000
276 -2.6155 2.00000
277 -2.5355 2.00000
278 -2.4838 2.00000
279 -2.4512 2.00000
280 -1.2114 2.00078
281 2.9886 -0.00000
282 3.2718 -0.00000
283 3.6235 -0.00000
284 3.6700 -0.00000
285 4.0612 -0.00000
286 4.0967 -0.00000
287 4.4164 0.00000
288 4.6603 0.00000
289 4.7460 0.00000
290 4.7788 0.00000
291 4.8291 0.00000
292 4.8393 0.00000
293 5.0468 0.00000
294 5.1770 0.00000
295 5.2852 0.00000
296 5.3143 0.00000
297 5.3856 0.00000
298 5.4826 0.00000
299 5.5369 0.00000
300 5.5880 0.00000
301 5.6419 0.00000
302 5.6467 0.00000
303 5.7159 0.00000
304 5.7831 0.00000
305 5.8800 0.00000
306 5.9039 0.00000
307 5.9202 0.00000
308 5.9721 0.00000
309 6.0221 0.00000
310 6.0866 0.00000
311 6.1696 0.00000
312 6.2290 0.00000
313 6.2590 0.00000
314 6.2930 0.00000
315 6.3824 0.00000
316 6.3919 0.00000
317 6.4203 0.00000
318 6.4432 0.00000
319 6.4599 0.00000
320 6.4962 0.00000
321 6.5212 0.00000
322 6.5268 0.00000
323 6.5972 0.00000
324 6.6277 0.00000
325 6.6525 0.00000
326 6.6848 0.00000
327 6.7124 0.00000
328 6.7400 0.00000
329 6.7465 0.00000
330 6.7863 0.00000
331 6.7965 0.00000
332 6.8337 0.00000
333 6.8447 0.00000
334 6.8962 0.00000
335 6.9179 0.00000
336 6.9623 0.00000
337 6.9704 0.00000
338 7.0384 0.00000
339 7.0514 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4627 2.00000
2 -21.9551 2.00000
3 -21.8493 2.00000
4 -21.7538 2.00000
5 -21.6927 2.00000
6 -21.6700 2.00000
7 -21.5872 2.00000
8 -21.5206 2.00000
9 -21.4918 2.00000
10 -21.4547 2.00000
11 -21.4072 2.00000
12 -21.3830 2.00000
13 -21.3183 2.00000
14 -21.2990 2.00000
15 -21.2388 2.00000
16 -21.1968 2.00000
17 -21.1593 2.00000
18 -21.1167 2.00000
19 -21.0923 2.00000
20 -20.9855 2.00000
21 -20.9609 2.00000
22 -20.9306 2.00000
23 -20.8261 2.00000
24 -20.7930 2.00000
25 -20.7362 2.00000
26 -20.6929 2.00000
27 -20.6590 2.00000
28 -20.5805 2.00000
29 -20.5372 2.00000
30 -20.5076 2.00000
31 -20.4821 2.00000
32 -20.4370 2.00000
33 -20.4316 2.00000
34 -20.4026 2.00000
35 -20.3880 2.00000
36 -20.3432 2.00000
37 -20.2735 2.00000
38 -20.2269 2.00000
39 -20.2088 2.00000
40 -20.1618 2.00000
41 -20.1290 2.00000
42 -20.1236 2.00000
43 -20.1067 2.00000
44 -20.0972 2.00000
45 -20.0852 2.00000
46 -20.0731 2.00000
47 -20.0514 2.00000
48 -20.0325 2.00000
49 -20.0002 2.00000
50 -19.9744 2.00000
51 -19.9658 2.00000
52 -19.9367 2.00000
53 -19.9067 2.00000
54 -19.8925 2.00000
55 -19.8738 2.00000
56 -19.8597 2.00000
57 -19.8506 2.00000
58 -19.8159 2.00000
59 -19.8081 2.00000
60 -19.7913 2.00000
61 -19.7693 2.00000
62 -19.7555 2.00000
63 -19.7506 2.00000
64 -19.7339 2.00000
65 -19.6383 2.00000
66 -19.6219 2.00000
67 -19.6152 2.00000
68 -19.5918 2.00000
69 -19.5502 2.00000
70 -19.1800 2.00000
71 -11.4302 2.00000
72 -11.2442 2.00000
73 -11.1858 2.00000
74 -11.1281 2.00000
75 -11.0958 2.00000
76 -10.9208 2.00000
77 -10.8744 2.00000
78 -10.8536 2.00000
79 -10.7899 2.00000
80 -10.7186 2.00000
81 -10.5303 2.00000
82 -10.4480 2.00000
83 -10.3524 2.00000
84 -10.3108 2.00000
85 -10.0386 2.00000
86 -10.0085 2.00000
87 -9.8775 2.00000
88 -9.7511 2.00000
89 -9.5592 2.00000
90 -9.4924 2.00000
91 -9.4604 2.00000
92 -9.3004 2.00000
93 -9.2650 2.00000
94 -9.1515 2.00000
95 -9.1176 2.00000
96 -9.0101 2.00000
97 -8.9368 2.00000
98 -8.8453 2.00000
99 -8.8146 2.00000
100 -8.7856 2.00000
101 -8.7322 2.00000
102 -8.7069 2.00000
103 -8.6753 2.00000
104 -8.5103 2.00000
105 -8.4504 2.00000
106 -8.4284 2.00000
107 -8.3766 2.00000
108 -8.3568 2.00000
109 -8.3262 2.00000
110 -8.2589 2.00000
111 -8.1579 2.00000
112 -8.1319 2.00000
113 -8.0079 2.00000
114 -8.0045 2.00000
115 -7.9942 2.00000
116 -7.9684 2.00000
117 -7.9452 2.00000
118 -7.9260 2.00000
119 -7.9009 2.00000
120 -7.8691 2.00000
121 -7.8429 2.00000
122 -7.8307 2.00000
123 -7.7976 2.00000
124 -7.7893 2.00000
125 -7.7613 2.00000
126 -7.7232 2.00000
127 -7.7002 2.00000
128 -7.6688 2.00000
129 -7.6583 2.00000
130 -7.6409 2.00000
131 -7.6126 2.00000
132 -7.5414 2.00000
133 -7.5195 2.00000
134 -7.5101 2.00000
135 -7.4719 2.00000
136 -7.4046 2.00000
137 -7.3913 2.00000
138 -7.2094 2.00000
139 -7.1765 2.00000
140 -7.1561 2.00000
141 -6.9896 2.00000
142 -6.7365 2.00000
143 -6.1848 2.00000
144 -6.0738 2.00000
145 -5.9765 2.00000
146 -5.8706 2.00000
147 -5.7796 2.00000
148 -5.7690 2.00000
149 -5.6939 2.00000
150 -5.6350 2.00000
151 -5.6170 2.00000
152 -5.5915 2.00000
153 -5.5873 2.00000
154 -5.5367 2.00000
155 -5.5298 2.00000
156 -5.5213 2.00000
157 -5.4685 2.00000
158 -5.4365 2.00000
159 -5.3967 2.00000
160 -5.3593 2.00000
161 -5.3325 2.00000
162 -5.3256 2.00000
163 -5.2995 2.00000
164 -5.2730 2.00000
165 -5.2619 2.00000
166 -5.2496 2.00000
167 -5.2232 2.00000
168 -5.2052 2.00000
169 -5.1864 2.00000
170 -5.1552 2.00000
171 -5.1335 2.00000
172 -5.1056 2.00000
173 -5.0683 2.00000
174 -5.0366 2.00000
175 -5.0199 2.00000
176 -4.9583 2.00000
177 -4.9449 2.00000
178 -4.9328 2.00000
179 -4.9001 2.00000
180 -4.8733 2.00000
181 -4.8696 2.00000
182 -4.8417 2.00000
183 -4.8377 2.00000
184 -4.8240 2.00000
185 -4.7889 2.00000
186 -4.7768 2.00000
187 -4.7608 2.00000
188 -4.7461 2.00000
189 -4.7034 2.00000
190 -4.6751 2.00000
191 -4.6722 2.00000
192 -4.6392 2.00000
193 -4.6058 2.00000
194 -4.5779 2.00000
195 -4.5445 2.00000
196 -4.4945 2.00000
197 -4.4764 2.00000
198 -4.4653 2.00000
199 -4.4368 2.00000
200 -4.4232 2.00000
201 -4.3931 2.00000
202 -4.3742 2.00000
203 -4.3653 2.00000
204 -4.3327 2.00000
205 -4.2964 2.00000
206 -4.2872 2.00000
207 -4.2506 2.00000
208 -4.2332 2.00000
209 -4.2253 2.00000
210 -4.2126 2.00000
211 -4.2088 2.00000
212 -4.1749 2.00000
213 -4.1632 2.00000
214 -4.1603 2.00000
215 -4.1278 2.00000
216 -4.0811 2.00000
217 -4.0506 2.00000
218 -4.0220 2.00000
219 -3.9968 2.00000
220 -3.9854 2.00000
221 -3.9736 2.00000
222 -3.9518 2.00000
223 -3.9252 2.00000
224 -3.9192 2.00000
225 -3.8865 2.00000
226 -3.8783 2.00000
227 -3.8327 2.00000
228 -3.8308 2.00000
229 -3.7972 2.00000
230 -3.7924 2.00000
231 -3.7448 2.00000
232 -3.7333 2.00000
233 -3.7209 2.00000
234 -3.6953 2.00000
235 -3.6831 2.00000
236 -3.6469 2.00000
237 -3.6328 2.00000
238 -3.5917 2.00000
239 -3.5751 2.00000
240 -3.5406 2.00000
241 -3.5275 2.00000
242 -3.4987 2.00000
243 -3.4399 2.00000
244 -3.4093 2.00000
245 -3.3969 2.00000
246 -3.3510 2.00000
247 -3.3391 2.00000
248 -3.3092 2.00000
249 -3.2922 2.00000
250 -3.2644 2.00000
251 -3.2597 2.00000
252 -3.2509 2.00000
253 -3.2223 2.00000
254 -3.2042 2.00000
255 -3.1887 2.00000
256 -3.1666 2.00000
257 -3.1624 2.00000
258 -3.1282 2.00000
259 -3.1276 2.00000
260 -3.0900 2.00000
261 -3.0767 2.00000
262 -3.0519 2.00000
263 -3.0177 2.00000
264 -3.0115 2.00000
265 -2.9992 2.00000
266 -2.9517 2.00000
267 -2.9440 2.00000
268 -2.9160 2.00000
269 -2.9008 2.00000
270 -2.8922 2.00000
271 -2.8601 2.00000
272 -2.7862 2.00000
273 -2.7361 2.00000
274 -2.7107 2.00000
275 -2.5756 2.00000
276 -2.5601 2.00000
277 -2.5417 2.00000
278 -2.5374 2.00000
279 -2.5044 2.00000
280 -1.2110 1.99988
281 3.1951 -0.00000
282 3.5070 -0.00000
283 4.0199 -0.00000
284 4.0544 -0.00000
285 4.0900 -0.00000
286 4.1111 -0.00000
287 4.1409 -0.00000
288 4.1945 -0.00000
289 4.4030 0.00000
290 4.4810 0.00000
291 4.6415 0.00000
292 4.7084 0.00000
293 4.8400 0.00000
294 4.9892 0.00000
295 5.0978 0.00000
296 5.2220 0.00000
297 5.3209 0.00000
298 5.3829 0.00000
299 5.5000 0.00000
300 5.6177 0.00000
301 5.6567 0.00000
302 5.6722 0.00000
303 5.7161 0.00000
304 5.8512 0.00000
305 5.9680 0.00000
306 5.9943 0.00000
307 6.0836 0.00000
308 6.1195 0.00000
309 6.1332 0.00000
310 6.2253 0.00000
311 6.2629 0.00000
312 6.2857 0.00000
313 6.3455 0.00000
314 6.3730 0.00000
315 6.3960 0.00000
316 6.4443 0.00000
317 6.4701 0.00000
318 6.4963 0.00000
319 6.5358 0.00000
320 6.5576 0.00000
321 6.5658 0.00000
322 6.6330 0.00000
323 6.6568 0.00000
324 6.6898 0.00000
325 6.7184 0.00000
326 6.7493 0.00000
327 6.7619 0.00000
328 6.7660 0.00000
329 6.8185 0.00000
330 6.8421 0.00000
331 6.8726 0.00000
332 6.8876 0.00000
333 6.9044 0.00000
334 6.9222 0.00000
335 6.9471 0.00000
336 6.9540 0.00000
337 6.9760 0.00000
338 6.9963 0.00000
339 7.0294 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.990 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.006 7.990 -0.000 0.000 14.911 -0.001 0.000
-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.019 0.075 -0.081 -0.009 -0.033
-7.077 3.881 -0.116 -0.013 -0.041 0.046 0.006 0.019
0.198 -0.116 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57785.60834 57691.53056-69316.60571 -69.12871 436.58993 -189.38750
Hartree 67702.45484 67378.69580-57006.67891 0.78659 468.83893 -124.71377
E(xc) -2611.12674 -2609.75809 -2611.25141 0.65487 -0.11444 -0.47213
Local ************************118418.28438 79.10388 -925.52941 280.19316
n-local -799.96247 -794.53160 -781.93123 -10.72587 -4.85723 0.82135
augment 335.18281 332.13362 329.93267 0.56151 1.75043 2.01471
Kinetic 10528.84813 10479.88640 10444.84225 6.59005 26.65023 28.47857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.5545297 -23.3935768 -39.8107624 7.8423122 3.3284399 -3.0655979
in kB -12.6435032 -16.8490281 -28.6733687 5.6483598 2.3972810 -2.2079713
external PRESSURE = -19.3886333 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
-----------------------------------------------------------------------------------------------
0.478E+01 0.112E+02 0.737E+02 -.428E+01 -.104E+02 -.736E+02 -.467E+00 -.775E+00 -.171E-01 -.487E-04 -.111E-03 -.250E-03
0.238E+01 0.783E+01 0.232E+03 -.253E+01 -.762E+01 -.231E+03 0.755E-01 -.262E+00 -.298E+00 0.968E-05 -.340E-04 0.191E-03
0.465E+02 0.563E+02 -.457E+03 -.462E+02 -.575E+02 0.456E+03 -.325E+00 0.119E+01 0.792E-01 0.698E-04 -.234E-03 0.430E-03
0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.210E-04 -.312E-04 0.157E-03
0.176E+02 -.755E+00 -.767E+02 -.148E+02 0.206E+01 0.773E+02 -.290E+01 -.782E+00 -.121E+01 -.820E-04 -.230E-04 -.401E-03
0.817E+01 0.285E+00 0.375E+03 -.799E+01 -.100E+00 -.376E+03 -.184E+00 -.172E+00 0.300E+00 -.270E-04 -.629E-04 0.445E-03
-.588E+01 0.401E+01 -.214E+03 -.602E+00 -.135E+01 0.215E+03 0.652E+01 -.263E+01 -.874E+00 -.807E-06 0.399E-05 -.115E-03
-.448E+00 0.179E-01 0.745E+02 0.330E+00 -.170E+00 -.743E+02 0.170E-01 -.352E-01 0.226E-01 -.140E-04 0.909E-04 -.191E-03
-.274E+00 0.559E+01 0.228E+03 0.142E+00 -.524E+01 -.228E+03 0.925E-01 -.344E+00 -.256E+00 0.712E-05 0.181E-04 0.224E-03
0.276E+02 -.663E+02 -.457E+03 -.299E+02 0.652E+02 0.455E+03 0.236E+01 0.110E+01 0.173E+01 -.132E-06 0.292E-03 0.679E-03
0.321E+01 -.145E+02 0.509E+03 -.344E+01 0.172E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.407E-04 0.209E-03 0.326E-04
0.910E+01 -.650E-01 -.105E+03 -.865E+01 -.795E+00 0.104E+03 0.252E-01 0.511E+00 0.117E+01 -.870E-04 0.435E-04 -.326E-03
0.664E+01 -.219E+01 0.374E+03 -.658E+01 0.217E+01 -.374E+03 -.723E-01 -.223E-01 0.386E+00 -.405E-04 0.825E-04 0.435E-03
0.587E+01 0.248E+02 -.270E+03 -.514E+01 -.231E+02 0.272E+03 -.699E+00 -.179E+01 -.147E+01 0.550E-04 0.438E-06 -.376E-04
-.398E+01 -.158E+01 0.819E+02 0.404E+01 0.112E+01 -.824E+02 -.413E-01 0.415E+00 0.257E+00 0.573E-04 -.107E-03 -.242E-03
-.656E+01 0.636E+01 0.227E+03 0.655E+01 -.608E+01 -.228E+03 0.834E-01 -.306E+00 0.255E+00 -.494E-05 -.149E-04 0.198E-03
-.483E+02 0.861E+02 -.496E+03 0.452E+02 -.825E+02 0.493E+03 0.316E+01 -.361E+01 0.255E+01 -.199E-04 -.157E-03 0.217E-03
-.594E+01 -.429E+01 0.511E+03 0.555E+01 0.710E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 -.273E-05 -.695E-04 0.226E-03
0.146E+01 -.165E+02 -.637E+02 -.216E+01 0.177E+02 0.632E+02 0.427E+00 -.389E+00 0.258E+00 0.853E-04 0.106E-04 -.441E-03
-.128E+01 0.721E+00 0.381E+03 0.132E+01 -.685E+00 -.381E+03 -.189E-01 0.275E-01 -.324E+00 0.458E-04 -.888E-04 0.440E-03
-.124E+02 -.244E+02 -.228E+03 0.150E+02 0.239E+02 0.226E+03 -.266E+01 0.529E+00 0.166E+01 0.367E-04 0.654E-05 -.157E-03
-.259E+01 -.864E+01 0.751E+02 0.241E+01 0.763E+01 -.748E+02 0.123E+00 0.921E+00 -.194E+00 0.321E-04 0.806E-04 -.171E-03
-.561E-01 0.449E+01 0.233E+03 0.437E+00 -.427E+01 -.233E+03 -.313E+00 -.202E+00 0.250E+00 -.100E-04 0.216E-04 0.224E-03
-.394E+02 -.765E+02 -.479E+03 0.351E+02 0.778E+02 0.482E+03 0.431E+01 -.137E+01 -.318E+01 -.626E-04 0.173E-03 0.624E-03
-.669E+01 -.681E+01 0.512E+03 0.616E+01 0.960E+01 -.514E+03 0.571E+00 -.280E+01 0.160E+01 -.103E-04 0.194E-03 0.132E-03
-.384E+01 0.461E+01 -.103E+03 0.270E+01 -.609E+01 0.101E+03 0.154E+01 0.828E+00 0.253E+01 0.672E-04 -.194E-04 -.336E-03
-.267E+01 -.643E+01 0.385E+03 0.246E+01 0.607E+01 -.385E+03 0.211E+00 0.372E+00 -.556E-01 0.441E-04 0.102E-03 0.434E-03
-.228E+02 0.119E+02 -.280E+03 0.205E+02 -.131E+02 0.279E+03 0.229E+01 0.126E+01 0.919E+00 -.393E-04 -.748E-05 -.897E-04
-.272E+02 0.225E+02 -.557E+03 0.308E+02 -.220E+02 0.555E+03 -.359E+01 -.521E+00 0.234E+01 0.508E-04 0.184E-03 0.661E-03
-.219E+01 0.712E+02 -.572E+03 0.549E-01 -.697E+02 0.570E+03 0.215E+01 -.159E+01 0.271E+01 -.929E-04 -.107E-03 0.717E-03
0.205E+02 -.164E+02 -.561E+03 -.174E+02 0.173E+02 0.560E+03 -.286E+01 -.927E+00 0.129E+01 -.749E-04 0.251E-03 0.102E-02
0.767E+02 -.484E+02 0.903E+03 -.965E+02 0.415E+02 -.929E+03 0.198E+02 0.691E+01 0.256E+02 0.400E-04 -.267E-03 -.262E-03
0.510E+02 -.240E+02 -.116E+03 -.614E+02 0.362E+02 0.129E+03 0.104E+02 -.122E+02 -.126E+02 -.245E-03 -.213E-03 -.459E-03
0.108E+03 0.538E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.172E+01 -.230E+00 -.654E-05 -.945E-04 0.552E-03
0.899E+02 0.977E+02 -.341E+03 -.990E+02 -.108E+03 0.322E+03 0.909E+01 0.101E+02 0.189E+02 -.784E-04 -.447E-03 0.186E-03
-.378E+02 0.794E+02 0.863E+03 0.312E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.443E-04 -.112E-03 -.415E-03
-.618E+02 -.289E+02 0.704E+02 0.802E+02 0.385E+02 -.795E+02 -.184E+02 -.979E+01 0.895E+01 -.171E-03 -.185E-03 -.561E-03
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.250E+01 -.540E-01 0.774E-05 -.121E-03 0.604E-03
0.358E+02 -.271E+02 -.617E+03 -.290E+02 0.140E+02 0.632E+03 -.685E+01 0.131E+02 -.151E+02 -.107E-04 0.282E-03 0.623E-03
0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.439E+01 -.581E-04 -.179E-04 0.592E-03
0.645E+02 -.106E+02 -.910E+02 -.784E+02 0.789E+01 0.755E+02 0.134E+02 0.206E+01 0.167E+02 0.219E-03 -.346E-05 -.793E-03
0.167E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.176E+01 -.212E+02 -.441E+01 -.107E-03 -.129E-03 0.521E-03
0.472E+02 -.929E+02 -.327E+03 -.521E+02 0.111E+03 0.343E+03 0.495E+01 -.177E+02 -.161E+02 -.189E-03 -.459E-04 -.461E-03
-.212E+02 0.979E+02 0.160E+03 0.280E+02 -.120E+03 -.151E+03 -.682E+01 0.217E+02 -.895E+01 0.691E-05 -.892E-04 -.137E-03
0.775E+02 0.875E+02 -.861E+03 -.807E+02 -.710E+02 0.891E+03 0.316E+01 -.165E+02 -.302E+02 0.249E-03 -.442E-03 0.666E-03
-.256E+02 -.453E+02 0.303E+03 0.321E+02 0.585E+02 -.314E+03 -.653E+01 -.132E+02 0.107E+02 -.672E-04 -.193E-03 0.791E-04
-.565E+02 0.109E+03 -.955E+03 0.596E+02 -.116E+03 0.978E+03 -.310E+01 0.691E+01 -.226E+02 -.193E-04 0.143E-03 0.668E-03
0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.203E-03 -.345E-03 0.617E-04
0.721E+02 -.457E+02 -.692E+02 -.875E+02 0.549E+02 0.785E+02 0.151E+02 -.902E+01 -.977E+01 -.110E-03 0.198E-03 -.517E-03
0.103E+03 -.268E+00 0.456E+03 -.127E+03 -.120E+01 -.455E+03 0.241E+02 0.151E+01 -.427E+00 0.225E-04 0.127E-03 0.597E-03
-.667E+02 -.155E+02 -.449E+03 0.849E+02 0.431E+01 0.438E+03 -.183E+02 0.112E+02 0.113E+02 0.488E-04 0.491E-03 0.283E-03
-.457E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.158E+02 0.120E-03 0.352E-03 -.568E-03
-.518E+02 -.411E+02 0.593E+02 0.664E+02 0.516E+02 -.701E+02 -.146E+02 -.104E+02 0.108E+02 -.149E-03 0.201E-03 -.271E-03
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.171E+01 -.173E+00 -.635E-05 0.524E-04 0.644E-03
-.628E+02 0.772E+02 -.699E+03 0.833E+02 -.848E+02 0.716E+03 -.205E+02 0.759E+01 -.169E+02 -.258E-04 -.177E-03 0.512E-03
0.993E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.249E+01 -.710E-04 0.278E-03 0.546E-03
0.489E+02 0.307E+02 -.144E+03 -.610E+02 -.341E+02 0.126E+03 0.123E+02 0.336E+01 0.172E+02 0.117E-03 0.642E-04 -.367E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.374E+01 -.148E-03 0.118E-03 0.444E-03
0.572E+02 0.194E+02 -.403E+03 -.689E+02 -.192E+02 0.419E+03 0.117E+02 -.177E+00 -.161E+02 -.950E-04 0.870E-04 -.277E-03
-.355E+02 0.764E+02 0.131E+03 0.449E+02 -.955E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.295E-04 0.116E-03 -.150E-03
-.413E+02 -.395E+02 0.345E+03 0.521E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.281E-04 0.565E-04 0.231E-03
-.104E+03 -.610E+02 -.953E+03 0.114E+03 0.683E+02 0.978E+03 -.102E+02 -.745E+01 -.246E+02 0.770E-04 0.279E-03 0.139E-02
0.683E+02 -.481E+02 0.909E+03 -.897E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.580E-04 -.244E-03 -.159E-03
0.532E+02 -.166E+02 -.116E+03 -.663E+02 0.304E+02 0.130E+03 0.132E+02 -.138E+02 -.144E+02 0.254E-03 -.252E-03 -.593E-03
0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.122E+02 0.848E-04 -.863E-04 0.676E-03
-.224E+02 0.110E+03 -.351E+03 0.124E+02 -.124E+03 0.332E+03 0.100E+02 0.144E+02 0.187E+02 0.244E-03 -.345E-03 -.925E-04
-.579E+02 0.822E+02 0.857E+03 0.545E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.269E-03 -.165E-03 -.264E-03
-.788E+02 -.456E+02 0.118E+03 0.968E+02 0.570E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.572E-04 -.164E-03 -.529E-03
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 0.226E-05 -.131E-03 0.429E-03
-.836E+02 -.104E+03 -.495E+03 0.938E+02 0.128E+03 0.489E+03 -.101E+02 -.235E+02 0.606E+01 -.145E-03 -.281E-04 0.399E-03
0.779E-01 0.701E+02 0.697E+03 0.349E+00 -.869E+02 -.700E+03 -.380E+00 0.168E+02 0.369E+01 0.677E-04 -.119E-03 0.536E-03
0.670E+01 0.630E+02 -.127E+03 -.111E+02 -.793E+02 0.113E+03 0.545E+01 0.160E+02 0.124E+02 -.241E-03 -.208E-03 -.294E-03
0.542E+01 -.823E+02 0.643E+03 -.824E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.487E+01 0.527E-04 -.188E-03 0.646E-03
-.918E+01 -.144E+03 -.316E+03 0.170E+01 0.165E+03 0.330E+03 0.750E+01 -.211E+02 -.137E+02 0.257E-03 0.479E-04 -.445E-03
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.136E+03 -.526E+01 0.152E+02 -.118E+02 -.204E-04 -.555E-04 -.728E-06
0.130E+02 0.212E+03 -.909E+03 -.188E+02 -.236E+03 0.924E+03 0.585E+01 0.244E+02 -.155E+02 -.149E-03 -.389E-03 0.782E-03
-.145E+02 -.615E+02 0.291E+03 0.179E+02 0.778E+02 -.300E+03 -.332E+01 -.163E+02 0.908E+01 0.786E-04 -.142E-03 0.930E-04
0.760E+02 0.114E+03 -.100E+04 -.892E+02 -.116E+03 0.103E+04 0.131E+02 0.197E+01 -.300E+02 0.123E-03 -.474E-03 0.133E-02
0.703E+02 -.467E+02 0.905E+03 -.925E+02 0.408E+02 -.929E+03 0.222E+02 0.588E+01 0.240E+02 -.492E-04 -.359E-03 0.109E-03
0.471E+02 -.595E+02 -.110E+03 -.582E+02 0.717E+02 0.125E+03 0.109E+02 -.121E+02 -.154E+02 0.225E-03 0.239E-03 -.624E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.654E-04 0.885E-04 0.753E-03
-.349E+02 0.228E+01 -.495E+03 0.391E+02 -.174E+02 0.484E+03 -.419E+01 0.151E+02 0.107E+02 -.142E-03 0.347E-03 0.507E-03
-.555E+02 0.822E+02 0.857E+03 0.511E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.159E-03 0.363E-03 -.344E-03
-.601E+02 -.362E+02 0.812E+02 0.751E+02 0.482E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 0.627E-05 0.159E-03 -.202E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.304E-04 0.123E-03 0.490E-03
-.107E+03 0.591E+02 -.651E+03 0.125E+03 -.670E+02 0.658E+03 -.180E+02 0.797E+01 -.765E+01 -.115E-03 -.252E-03 0.135E-03
0.458E+01 0.491E+02 0.702E+03 -.464E+01 -.641E+02 -.706E+03 0.118E+00 0.150E+02 0.390E+01 0.823E-04 0.325E-03 0.428E-03
0.429E+02 0.623E+02 -.177E+03 -.565E+02 -.768E+02 0.162E+03 0.130E+02 0.150E+02 0.172E+02 -.334E-04 0.244E-03 -.459E-03
0.110E+01 -.922E+02 0.655E+03 -.327E+01 0.113E+03 -.651E+03 0.213E+01 -.205E+02 -.387E+01 0.800E-04 0.145E-03 0.519E-03
0.256E+02 0.179E+02 -.389E+03 -.361E+02 -.116E+02 0.401E+03 0.104E+02 -.639E+01 -.123E+02 0.129E-03 -.327E-04 -.243E-03
-.362E+02 0.226E+02 0.128E+03 0.459E+02 -.300E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.663E-04 0.118E-03 -.147E-04
0.362E+02 -.854E+02 -.614E+03 -.453E+02 0.825E+02 0.590E+03 0.908E+01 0.281E+01 0.243E+02 0.106E-03 0.587E-03 0.120E-02
-.230E+02 -.528E+02 0.302E+03 0.286E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.568E-04 0.104E-03 0.248E-03
0.947E+02 -.141E+03 -.855E+03 -.106E+03 0.154E+03 0.871E+03 0.113E+02 -.131E+02 -.165E+02 -.156E-03 0.578E-03 0.158E-02
0.203E+01 0.999E+02 -.961E+03 0.174E+01 -.106E+03 0.982E+03 -.369E+01 0.578E+01 -.205E+02 -.114E-03 0.285E-04 0.150E-02
0.636E+01 0.109E+02 -.480E+03 -.285E+02 0.105E+02 0.472E+03 0.221E+02 -.214E+02 0.771E+01 0.190E-03 -.311E-03 0.455E-03
-.758E+02 -.162E+03 -.949E+03 0.101E+03 0.154E+03 0.977E+03 -.254E+02 0.794E+01 -.278E+02 -.343E-03 -.267E-03 0.779E-03
-.926E+02 0.856E+01 -.925E+03 0.115E+03 0.224E+02 0.935E+03 -.221E+02 -.309E+02 -.976E+01 -.870E-04 0.212E-03 0.169E-02
0.951E+02 -.158E+03 -.733E+03 -.106E+03 0.186E+03 0.710E+03 0.105E+02 -.275E+02 0.223E+02 0.959E-04 0.354E-03 0.134E-02
-.468E+02 -.102E+02 -.929E+03 0.215E+02 0.126E+02 0.955E+03 0.252E+02 -.212E+01 -.266E+02 -.179E-03 0.253E-03 0.141E-02
0.130E+03 -.107E+03 -.735E+03 -.162E+03 0.121E+03 0.767E+03 0.319E+02 -.138E+02 -.310E+02 -.623E-03 0.294E-03 0.107E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.192E-04 -.757E-04 -.493E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.553E-05 -.209E-04 -.139E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.761E-06 -.341E-04 -.266E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.245E-04 0.623E-04 -.218E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.350E-05 -.473E-04 -.309E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.170E-04 -.448E-04 -.732E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.235E-04 -.281E-04 -.740E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.184E-04 0.700E-04 -.147E-03
-.339E+02 0.375E+02 -.267E+02 0.397E+02 -.403E+02 0.223E+02 -.581E+01 0.284E+01 0.439E+01 0.341E-04 -.608E-04 -.140E-04
0.445E+02 0.550E+02 -.975E+02 -.504E+02 -.597E+02 0.942E+02 0.580E+01 0.468E+01 0.322E+01 -.159E-04 -.994E-04 0.462E-04
0.455E+02 -.773E+02 -.147E+03 -.503E+02 0.840E+02 0.146E+03 0.481E+01 -.676E+01 0.394E+00 -.968E-04 -.339E-04 0.141E-03
-.241E+02 0.751E+02 -.163E+03 0.264E+02 -.829E+02 0.164E+03 -.236E+01 0.779E+01 -.537E+00 0.395E-04 0.978E-05 0.262E-03
0.346E+02 0.211E+01 -.197E+03 -.390E+02 -.514E+01 0.203E+03 0.451E+01 0.306E+01 -.614E+01 0.113E-04 0.422E-04 0.308E-03
-.914E+02 -.266E+01 -.158E+03 0.993E+02 0.307E+01 0.159E+03 -.811E+01 -.325E+00 -.997E+00 -.548E-04 0.519E-04 0.176E-03
-.554E+02 0.125E+02 -.140E+03 0.623E+02 -.152E+02 0.142E+03 -.726E+01 0.296E+01 -.167E+01 -.138E-03 0.520E-04 0.138E-03
0.280E+02 -.280E+02 -.659E+02 -.289E+02 0.282E+02 0.569E+02 0.754E+00 -.987E-01 0.850E+01 -.817E-04 0.700E-04 0.302E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.326E+02 0.986E+02 0.739E-12 -.306E-12 -.128E-11 0.135E+03 0.327E+02 -.986E+02 -.486E-03 0.973E-03 0.242E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.035340 0.099884 0.018792
3.63426 1.19171 7.19257 -0.077658 -0.055214 -0.096648
2.92884 0.84796 14.24603 -0.013399 0.017553 -0.022141
0.97123 3.85722 3.50329 -0.011088 -0.027212 -0.040898
0.90298 3.70573 10.83359 -0.098338 0.520254 -0.622288
3.41744 3.59745 5.35298 -0.004344 0.012328 -0.096537
3.35476 3.36365 12.56106 0.044938 0.022390 -0.001901
1.24822 6.13428 8.94548 -0.102140 -0.187515 0.220804
3.69168 6.06675 7.18110 -0.039971 0.005277 0.024623
3.27476 5.74536 14.50363 0.064563 0.016761 0.080016
1.09875 8.71490 3.43082 -0.001773 -0.012392 -0.055741
0.85291 8.51974 10.85694 0.482019 -0.349463 -0.013455
3.49687 8.47842 5.34982 -0.014319 -0.036502 -0.100857
3.37768 8.15392 12.63811 0.034195 -0.041788 -0.024305
6.08082 1.67149 9.05690 0.022097 -0.047021 -0.236966
8.46497 0.94761 7.21716 0.066181 -0.031705 -0.133752
7.92994 1.19675 14.45450 0.052842 -0.028609 -0.028440
5.80672 3.57953 3.47663 0.043321 -0.015054 -0.028919
5.83939 4.12208 10.79654 -0.269785 0.865832 -0.215481
8.24510 3.37049 5.37307 0.017652 0.063473 -0.099993
8.16776 3.44860 12.55579 0.020273 0.034879 0.009448
6.15272 6.59847 9.01979 -0.059453 -0.090395 0.095716
8.52731 5.87548 7.14392 0.067735 0.016236 0.008095
8.00342 6.38839 15.21957 0.031014 -0.021247 -0.035902
5.87792 8.45681 3.45466 0.041662 -0.007127 -0.018788
5.74215 8.99612 10.84903 0.398029 -0.656403 0.607969
8.34349 8.26946 5.30158 -0.000408 0.009576 -0.123356
8.20235 8.35034 12.75762 0.013974 0.071420 -0.020023
9.41694 3.77286 15.24933 0.017014 -0.006177 -0.031068
5.28007 2.07287 15.18027 0.007125 -0.022873 -0.021209
5.59764 4.95056 16.25194 0.224094 -0.047300 -0.019034
0.68906 0.15158 2.41805 -0.010542 -0.018504 0.026280
0.78567 0.28331 10.26951 -0.083808 -0.048057 0.054592
2.92915 2.34931 6.28508 0.005691 0.002351 0.044504
2.91838 1.80928 12.92026 -0.049632 0.009078 -0.026783
1.49618 2.62137 2.51760 0.004492 0.040131 0.016899
1.51343 2.69829 9.71899 -0.027026 -0.172061 -0.066852
4.06631 4.77389 6.27283 0.022454 -0.068133 -0.002147
3.49639 4.24699 13.93265 0.013061 -0.020097 0.021073
4.52441 3.01355 4.30959 0.029153 -0.022379 0.020564
4.36128 3.65678 11.25752 -0.491440 -0.672634 1.187017
2.16173 4.24702 4.55125 -0.035972 0.020087 0.027584
1.92850 3.96661 12.02731 0.008932 0.011951 0.005575
2.59657 0.68791 8.34404 0.014403 -0.004923 -0.000279
1.45139 0.69170 14.91152 -0.014189 -0.018589 0.002077
0.12807 1.41329 7.87155 -0.025365 0.023105 -0.003976
8.72361 2.26068 15.43540 -0.017297 -0.007344 0.010102
0.48642 5.07362 2.56712 -0.004519 -0.018500 0.030523
0.68239 5.13945 10.10047 -0.280340 0.154845 -0.458782
2.99592 7.23511 6.28094 -0.013193 0.046394 -0.000411
3.77696 6.71224 13.27352 -0.070077 0.001120 0.010639
1.60715 7.43449 2.49554 0.003380 0.004659 0.028048
1.39514 7.58721 9.65202 -0.060625 0.126056 -0.036757
4.10124 9.67208 6.28252 0.020638 -0.020542 0.033745
3.65602 9.20245 13.84548 -0.017332 -0.012534 0.000424
4.63566 7.89038 4.34491 0.010555 0.003698 0.039862
4.27747 8.48321 11.32740 0.198340 -0.054364 -0.047343
2.26703 9.11407 4.49902 -0.012859 0.025223 0.041463
1.82651 8.35627 12.16405 -0.026518 0.016173 0.014971
2.69151 5.62938 8.39388 0.064892 0.017564 -0.063642
0.27148 6.26216 7.65740 -0.014786 0.058671 -0.076605
9.01653 5.24314 15.91994 0.037299 -0.080792 0.036296
5.42859 9.62889 2.44543 0.011825 -0.013850 0.019083
5.59987 0.78541 10.34024 0.072255 -0.058667 0.256210
7.95691 1.90265 6.00586 -0.025581 0.019066 0.050594
7.65235 1.96664 13.03208 -0.000216 0.011554 0.014819
6.33020 2.31104 2.53359 -0.014477 0.026242 0.014304
6.41125 3.16724 9.60722 0.084776 -0.051388 0.207563
8.55761 4.33848 6.64003 -0.013063 -0.086580 -0.025561
9.00303 4.17979 13.72285 0.033963 -0.004942 0.005602
9.49345 3.21236 4.35201 0.046363 -0.033144 0.010770
9.21417 3.18482 11.40914 1.092102 -0.317728 -1.739895
6.97112 3.95283 4.55476 -0.038673 0.012835 0.022747
6.87384 4.25037 12.05049 0.025325 -0.016933 0.004977
7.38561 0.95345 8.42688 -0.093500 0.026991 0.091559
6.50409 0.94596 15.23640 0.025471 -0.072556 -0.009755
4.94423 1.81539 7.91366 0.081633 0.016792 0.098694
3.82123 1.44426 15.49306 -0.029797 0.040654 0.002582
5.39188 4.76836 2.47371 -0.006492 -0.005515 -0.002024
5.71996 5.64559 10.25988 -0.201234 0.062209 -0.335828
8.04192 6.78240 5.88734 -0.033653 0.038072 0.011555
8.22517 7.01217 13.70653 0.051378 -0.004449 -0.081693
6.37031 7.17392 2.51569 0.011900 0.021038 0.020059
6.31022 8.09821 9.62411 -0.005481 0.134284 -0.030979
8.65981 9.20799 6.59356 0.012533 -0.017367 0.032163
8.64203 9.54659 13.90900 0.032950 -0.002805 -0.017975
9.59077 8.13619 4.28109 0.058348 -0.027542 0.028007
9.11864 8.07752 11.38299 -0.644219 0.510646 1.580532
7.07350 8.86620 4.48648 -0.048194 0.039390 0.008279
6.75237 8.83505 12.16500 -0.011712 -0.018676 -0.028295
7.55532 6.06459 8.42570 -0.026687 -0.005756 0.006029
6.59423 5.57898 15.12204 -0.031272 -0.065092 -0.160311
5.06044 6.64361 7.82687 0.014986 0.023867 -0.035739
4.17903 5.70436 15.90684 -0.070179 0.001385 -0.057668
5.52800 3.31958 16.17058 0.085758 0.077907 -0.080452
5.26098 2.56027 13.60391 -0.078966 -0.045733 -0.090007
8.06930 7.56247 16.35716 -0.070063 -0.038218 0.006949
1.19733 3.55885 15.75810 0.012241 0.000958 -0.004452
1.78877 6.32480 14.84893 0.089354 -0.106163 0.067161
6.20051 5.20876 17.76576 -0.090214 0.199145 -0.133786
3.91157 6.42729 18.56544 0.054980 0.095621 1.048571
0.99677 1.09538 2.51430 0.003768 -0.015391 -0.014644
1.93781 2.90544 1.70088 0.007954 -0.015389 -0.007183
0.92650 5.96792 2.56807 0.010670 0.011039 -0.012851
2.03831 7.68318 1.66149 0.000909 -0.016555 0.001360
5.76374 0.82128 2.53251 0.003672 -0.014693 -0.029145
6.70644 2.57656 1.67841 0.000320 -0.011769 0.000583
5.76637 5.69054 2.53888 0.013880 0.018016 -0.012787
6.75992 7.42664 1.66255 0.004152 -0.019979 0.002143
6.00262 2.19219 13.07390 0.006357 -0.021090 -0.048704
0.76572 0.12865 14.50066 -0.009388 -0.004241 0.000624
7.49618 8.34345 16.27979 0.003447 -0.047298 -0.027792
1.45899 2.61645 15.80844 0.016577 -0.002665 0.003341
1.27185 5.94169 15.58262 0.139380 0.041100 0.051315
7.17224 5.24239 17.85123 -0.189233 0.074868 -0.028139
4.80608 6.06123 18.74353 -0.363296 0.188948 -0.059647
3.85751 6.42632 17.60285 -0.182800 0.076027 -0.439287
-----------------------------------------------------------------------------------
total drift: 0.016505 0.063844 -0.021945
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8938871986 eV
energy without entropy= -846.9054830684 energy(sigma->0) = -846.89775249
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.989 0.505 2.126
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.621 0.961 0.485 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.513 2.116
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.986 0.519 2.127
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.948 0.472 2.039
25 0.629 0.982 0.500 2.112
26 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.958 0.475 2.057
30 0.630 0.984 0.500 2.114
31 0.623 0.966 0.487 2.076
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.221
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.991 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.949 0.006 4.196
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.993 0.007 4.242
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.241 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.978 0.005 4.212
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 1.233 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.987 0.006 4.234
93 1.231 3.007 0.005 4.242
94 1.236 2.971 0.006 4.213
95 1.234 2.995 0.005 4.234
96 1.244 2.986 0.010 4.241
97 1.243 2.956 0.011 4.210
98 1.245 2.959 0.011 4.215
99 1.242 2.961 0.010 4.214
100 1.240 2.962 0.010 4.212
101 1.248 2.946 0.015 4.209
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.153 0.006 0.000 0.159
117 0.159 0.006 0.000 0.166
--------------------------------------------------
tot 108.13 239.36 16.13 363.61
total amount of memory used by VASP MPI-rank0 426154. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12088. 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): 1070.319
User time (sec): 885.214
System time (sec): 185.105
Elapsed time (sec): 1070.854
Maximum memory used (kb): 944724.
Average memory used (kb): N/A
Minor page faults: 293509
Major page faults: 0
Voluntary context switches: 22281