iterations/neb0_image03_iter56_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 14:58:10
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.301 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.536- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.336 0.589 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 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 1.63 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 1.68 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.66
31 0.575 0.507 0.694- 95 1.63 92 1.63 100 1.64 94 1.66
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.359 0.435 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 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 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.388 0.689 0.567- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.188 0.858 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.680- 29 1.67 24 1.68
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 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.667 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 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.843 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 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.676 0.574 0.646- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.679- 31 1.66 10 1.66
95 0.566 0.341 0.690- 30 1.61 31 1.63
96 0.540 0.264 0.581- 110 0.98 30 1.65
97 0.828 0.777 0.698- 112 0.97 24 1.63
98 0.123 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.649 0.634- 114 0.97 10 1.63
100 0.637 0.532 0.759- 115 0.97 31 1.64
101 0.403 0.661 0.792- 116 0.98 117 0.99
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 0.268 0.675- 98 0.98
114 0.128 0.610 0.664- 99 0.97
115 0.737 0.536 0.762- 100 0.97
116 0.492 0.620 0.799- 101 0.98
117 0.396 0.660 0.750- 101 0.99
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
0.300869940 0.086954800 0.608159560
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344777690 0.345537610 0.536226090
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336333930 0.589283340 0.619329830
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346909990 0.836519740 0.539486030
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813670200 0.122636280 0.616898820
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838090140 0.353744650 0.535883930
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821129290 0.656157290 0.649838890
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841530890 0.856946630 0.544563850
0.966247860 0.387320340 0.650835210
0.541646510 0.212783270 0.648133000
0.575410300 0.507228350 0.694352250
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300172800 0.185947020 0.551661820
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359404210 0.435342970 0.594958310
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197931160 0.407062910 0.513496540
0.266469850 0.070596270 0.356161400
0.149149390 0.071207800 0.636632320
0.013143400 0.145037230 0.335993460
0.895316820 0.231782760 0.658819520
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387870580 0.689044340 0.566934870
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375511470 0.944213430 0.591066860
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187556450 0.858361860 0.519252700
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925190470 0.538266670 0.679518760
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785279720 0.201560230 0.556163970
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.923416050 0.428862560 0.585748260
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705419210 0.436029340 0.514335410
0.757940430 0.097847130 0.359697430
0.667390130 0.097488380 0.650479490
0.507396410 0.186302410 0.337791170
0.392404860 0.147700910 0.661436980
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.843401190 0.719512120 0.585093200
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886890960 0.979514410 0.593705310
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692873170 0.906748270 0.519195400
0.775356140 0.622372230 0.359647080
0.676017850 0.573539150 0.646126500
0.519321740 0.681792840 0.334086530
0.428517710 0.584944600 0.679080690
0.565828600 0.340658700 0.690475910
0.540475260 0.263745980 0.580985430
0.828461890 0.776742270 0.698270050
0.122576990 0.365229780 0.672730560
0.183921100 0.648613080 0.633772430
0.636971870 0.531987230 0.758890000
0.402588150 0.661265960 0.792179970
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
0.616085520 0.225338250 0.558252070
0.079026760 0.013386640 0.618976480
0.769234270 0.856460580 0.694939600
0.149649460 0.268497560 0.674816910
0.128479960 0.610141930 0.664417820
0.736522580 0.536442220 0.761929660
0.492485180 0.620144220 0.799390030
0.396444090 0.659903700 0.749850730
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
0.30086994 0.08695480 0.60815956
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34477769 0.34553761 0.53622609
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33633393 0.58928334 0.61932983
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34690999 0.83651974 0.53948603
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81367020 0.12263628 0.61689882
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83809014 0.35374465 0.53588393
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82112929 0.65615729 0.64983889
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84153089 0.85694663 0.54456385
0.96624786 0.38732034 0.65083521
0.54164651 0.21278327 0.64813300
0.57541030 0.50722835 0.69435225
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30017280 0.18594702 0.55166182
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35940421 0.43534297 0.59495831
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19793116 0.40706291 0.51349654
0.26646985 0.07059627 0.35616140
0.14914939 0.07120780 0.63663232
0.01314340 0.14503723 0.33599346
0.89531682 0.23178276 0.65881952
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38787058 0.68904434 0.56693487
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37551147 0.94421343 0.59106686
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18755645 0.85836186 0.51925270
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92519047 0.53826667 0.67951876
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78527972 0.20156023 0.55616397
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92341605 0.42886256 0.58574826
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70541921 0.43602934 0.51433541
0.75794043 0.09784713 0.35969743
0.66739013 0.09748838 0.65047949
0.50739641 0.18630241 0.33779117
0.39240486 0.14770091 0.66143698
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84340119 0.71951212 0.58509320
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88689096 0.97951441 0.59370531
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69287317 0.90674827 0.51919540
0.77535614 0.62237223 0.35964708
0.67601785 0.57353915 0.64612650
0.51932174 0.68179284 0.33408653
0.42851771 0.58494460 0.67908069
0.56582860 0.34065870 0.69047591
0.54047526 0.26374598 0.58098543
0.82846189 0.77674227 0.69827005
0.12257699 0.36522978 0.67273056
0.18392110 0.64861308 0.63377243
0.63697187 0.53198723 0.75889000
0.40258815 0.66126596 0.79217997
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
0.61608552 0.22533825 0.55825207
0.07902676 0.01338664 0.61897648
0.76923427 0.85646058 0.69493960
0.14964946 0.26849756 0.67481691
0.12847996 0.61014193 0.66441782
0.73652258 0.53644222 0.76192966
0.49248518 0.62014422 0.79939003
0.39644409 0.65990370 0.74985073
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93177297 0.84731540 14.24776756
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35962414 3.36702904 12.56253324
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.27734544 5.74216544 14.50946107
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.38040195 8.15131603 12.63890608
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.92866280 1.19500716 14.45250815
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16661851 3.44700107 12.55451723
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00134656 6.39380660 15.22421757
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20014628 8.35036219 12.75786762
9.41542835 3.77417334 15.24755903
5.27797692 2.07342827 15.18425252
5.60698209 4.94259536 16.26706232
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92497982 1.81192727 12.92415659
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50214963 4.24212121 13.93849290
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92870456 3.96655126 12.03003262
2.59656749 0.68791265 8.34403531
1.45335938 0.69387159 14.91481827
0.12807350 1.41328918 7.87154726
8.72425360 2.25856538 15.43461289
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77953505 6.71426854 13.28196872
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65910393 9.20071781 13.84732525
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82761007 8.36415264 12.16488609
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.01535200 5.24504268 15.91954806
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65201688 1.96406738 13.02963152
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99806148 4.17897402 13.72272280
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87383052 4.24880942 12.04968540
7.38561409 0.95345375 8.42687629
6.50326299 0.94995797 15.23922534
4.94423299 1.81539030 7.91366344
3.82371853 1.43924493 15.49593391
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.21837108 7.01115634 13.70737626
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64214932 9.54470186 13.90913802
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75157789 8.83564530 12.16354369
7.55531834 6.06459417 8.42569670
6.58733426 5.58874901 15.13724488
5.06043722 6.64360761 7.82687232
4.17561369 5.69988736 15.90928510
5.51361494 3.31948738 16.17624867
5.26656389 2.57002523 13.61114074
8.07279776 7.56882524 16.35884728
1.19442942 3.55891585 15.76051629
1.79218605 6.32029341 14.84781768
6.20685773 5.18385381 17.77903208
3.92294776 6.44358712 18.55893884
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
6.00333445 2.19576802 13.07855086
0.77006204 0.13044370 14.50118290
7.49566488 8.34562596 16.28082257
1.45823223 2.61632614 15.80939463
1.25194984 5.94541821 15.56576807
7.17691171 5.22726465 17.85024426
4.79893319 6.04288373 18.72785382
3.86307808 6.43031282 17.56726295
--------------------------------------------------------------------------------------------------------
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 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236100E+04 (-0.2386723E+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 = 46106.11970382
-Hartree energ DENC = -76209.80707361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14869511
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01658091
eigenvalues EBANDS = -1933.43752640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.10029623 eV
energy without entropy = 4236.08371532 energy(sigma->0) = 4236.09476926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4666232E+04 (-0.4566552E+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 = 46106.11970382
-Hartree energ DENC = -76209.80707361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14869511
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02446830
eigenvalues EBANDS = -6599.67728480
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.13157478 eV
energy without entropy = -430.15604307 energy(sigma->0) = -430.13973087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129466E+03 (-0.5107367E+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 = 46106.11970382
-Hartree energ DENC = -76209.80707361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14869511
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171621
eigenvalues EBANDS = -7112.61117497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.07821704 eV
energy without entropy = -943.08993324 energy(sigma->0) = -943.08212244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1223295E+02 (-0.1218722E+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 = 46106.11970382
-Hartree energ DENC = -76209.80707361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14869511
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01169056
eigenvalues EBANDS = -7124.84409450
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31116221 eV
energy without entropy = -955.32285277 energy(sigma->0) = -955.31505907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4021277E+00 (-0.4015890E+00)
number of electron 559.9999886 magnetization
augmentation part 51.8881722 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84378E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -76209.80707361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.14869511
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01168646
eigenvalues EBANDS = -7125.24621812
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.71328993 eV
energy without entropy = -955.72497639 energy(sigma->0) = -955.71718542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080416E+03 (-0.4703819E+02)
number of electron 559.9999910 magnetization
augmentation part 42.2511512 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1353
1.1353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77511.56540110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06991384
PAW double counting = 45926.08034189 -45529.45143907
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.65354560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.67165941 eV
energy without entropy = -847.68325524 energy(sigma->0) = -847.67552469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4627233E+00 (-0.1445735E+01)
number of electron 559.9999911 magnetization
augmentation part 41.5694924 magnetization
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14609E+01
rms(prec ) = 0.14891E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
1.2789 1.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77718.08599433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23763505
PAW double counting = 65621.87473809 -65224.92808950
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5580.15569609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20893612 eV
energy without entropy = -847.22053197 energy(sigma->0) = -847.21280140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3343552E+00 (-0.9637677E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7830403 magnetization
Broyden mixing:
rms(total) = 0.59331E+00 rms(broyden)= 0.59329E+00
rms(prec ) = 0.61055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0861 1.0861 2.4973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77812.97977067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18926229
PAW double counting = 75662.78826287 -75265.90091306
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.81989301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.87458090 eV
energy without entropy = -846.88617676 energy(sigma->0) = -846.87844619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4547916E-01 (-0.4075072E-01)
number of electron 559.9999911 magnetization
augmentation part 41.7086387 magnetization
Broyden mixing:
rms(total) = 0.85507E-01 rms(broyden)= 0.85461E-01
rms(prec ) = 0.96074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4988
2.5220 1.0371 1.0371 1.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77934.76177351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07648423
PAW double counting = 83499.87665960 -83103.56705749
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5372.30188524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82910174 eV
energy without entropy = -846.84069760 energy(sigma->0) = -846.83296702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6889173E-02 (-0.7510929E-02)
number of electron 559.9999911 magnetization
augmentation part 41.6649722 magnetization
Broyden mixing:
rms(total) = 0.60260E-01 rms(broyden)= 0.60231E-01
rms(prec ) = 0.68346E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3760
2.5534 1.6346 1.0243 1.0243 0.6432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77957.41686368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64219723
PAW double counting = 83087.02466684 -82690.68036977
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5350.25409221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83599091 eV
energy without entropy = -846.84758677 energy(sigma->0) = -846.83985620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.6855549E-04 (-0.6714702E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6784927 magnetization
Broyden mixing:
rms(total) = 0.34867E-01 rms(broyden)= 0.34864E-01
rms(prec ) = 0.43544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.5065 2.2234 1.0349 1.0349 1.0091 1.0091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77967.23950478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73773947
PAW double counting = 82882.36927448 -82485.94606932
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.60583288
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83592235 eV
energy without entropy = -846.84751822 energy(sigma->0) = -846.83978764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1406215E-02 (-0.7107092E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6786552 magnetization
Broyden mixing:
rms(total) = 0.11997E-01 rms(broyden)= 0.11985E-01
rms(prec ) = 0.21060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
2.9318 2.5237 1.1423 1.1423 0.9034 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77983.69294395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88127597
PAW double counting = 82552.11396720 -82155.62423257
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5324.36386590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.83732857 eV
energy without entropy = -846.84892443 energy(sigma->0) = -846.84119386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3658941E-02 (-0.4557125E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6838566 magnetization
Broyden mixing:
rms(total) = 0.13650E-01 rms(broyden)= 0.13644E-01
rms(prec ) = 0.17763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
3.1214 2.5435 1.1196 1.1196 1.1467 1.1467 0.8960 0.8960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -77995.83713093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94897853
PAW double counting = 82445.86776615 -82049.32761753
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5312.34145441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84098751 eV
energy without entropy = -846.85258337 energy(sigma->0) = -846.84485280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4382485E-02 (-0.3012498E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6839049 magnetization
Broyden mixing:
rms(total) = 0.96174E-02 rms(broyden)= 0.96091E-02
rms(prec ) = 0.12435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
3.4014 2.4838 2.0204 1.1242 1.1242 0.9090 1.0388 1.0116 1.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78002.88805135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97275614
PAW double counting = 82492.13145979 -82095.58877505
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5305.32123020
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.84537000 eV
energy without entropy = -846.85696586 energy(sigma->0) = -846.84923528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4681009E-02 (-0.1095657E-03)
number of electron 559.9999911 magnetization
augmentation part 41.6813118 magnetization
Broyden mixing:
rms(total) = 0.33933E-02 rms(broyden)= 0.33873E-02
rms(prec ) = 0.54916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6990
4.7495 2.7436 2.5049 1.0933 1.0933 1.0673 1.0673 0.9073 0.9073 0.8564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78010.47820224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00692551
PAW double counting = 82584.04513009 -82187.51153047
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5297.76084457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85005100 eV
energy without entropy = -846.86164687 energy(sigma->0) = -846.85391629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2618137E-02 (-0.4747031E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6802225 magnetization
Broyden mixing:
rms(total) = 0.38299E-02 rms(broyden)= 0.38284E-02
rms(prec ) = 0.45048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7124
5.3054 2.8296 2.4720 1.0425 1.0425 1.2151 1.0057 1.0057 1.1220 0.8614
0.9347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78015.12737618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01301975
PAW double counting = 82611.91170376 -82215.38216976
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5293.11631738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85266914 eV
energy without entropy = -846.86426501 energy(sigma->0) = -846.85653443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.1062495E-02 (-0.2244323E-04)
number of electron 559.9999911 magnetization
augmentation part 41.6802078 magnetization
Broyden mixing:
rms(total) = 0.25776E-02 rms(broyden)= 0.25757E-02
rms(prec ) = 0.30562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
5.5657 2.8112 2.4633 1.3320 1.0186 1.0186 1.1564 1.1564 1.0462 1.0462
0.8286 0.8286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78016.24432987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00741825
PAW double counting = 82595.02672362 -82198.49803103
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.99398329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85373164 eV
energy without entropy = -846.86532750 energy(sigma->0) = -846.85759693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6677575E-03 (-0.3223315E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6805515 magnetization
Broyden mixing:
rms(total) = 0.14205E-02 rms(broyden)= 0.14202E-02
rms(prec ) = 0.18217E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8365
6.6709 3.1121 2.4805 2.4805 0.9677 0.9677 1.1747 1.1747 0.8635 0.9775
0.9775 1.0137 1.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78016.89327474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00413352
PAW double counting = 82584.40951408 -82187.88096120
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.34228173
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85439939 eV
energy without entropy = -846.86599526 energy(sigma->0) = -846.85826468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.6116412E-03 (-0.3989624E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6808783 magnetization
Broyden mixing:
rms(total) = 0.72505E-03 rms(broyden)= 0.72435E-03
rms(prec ) = 0.89740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8436
7.0142 3.3913 2.5869 2.4782 0.9872 0.9872 1.1911 1.1911 1.0255 1.0255
1.1013 1.1013 0.8648 0.8648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78017.66228265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00113885
PAW double counting = 82577.07128951 -82180.54355089
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.57007653
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85501104 eV
energy without entropy = -846.86660690 energy(sigma->0) = -846.85887632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1191654E-03 (-0.3337483E-05)
number of electron 559.9999911 magnetization
augmentation part 41.6806677 magnetization
Broyden mixing:
rms(total) = 0.64049E-03 rms(broyden)= 0.63928E-03
rms(prec ) = 0.72530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8086
7.2832 3.5642 2.7914 2.4826 1.2218 1.2218 0.9819 0.9819 1.2012 1.0712
0.9340 0.9340 0.9192 0.8642 0.6767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78017.86651492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00371200
PAW double counting = 82578.65637517 -82182.12874230
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.36843083
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85513020 eV
energy without entropy = -846.86672607 energy(sigma->0) = -846.85899549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4241301E-04 (-0.3441638E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6807782 magnetization
Broyden mixing:
rms(total) = 0.57626E-03 rms(broyden)= 0.57622E-03
rms(prec ) = 0.62607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8150
7.3633 3.7538 2.8137 2.4525 1.6843 0.9698 0.9698 1.2001 1.2001 0.9734
0.9734 1.0510 1.0510 0.8520 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78017.93374789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00381984
PAW double counting = 82577.61296897 -82181.08431060
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.30237361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85517261 eV
energy without entropy = -846.86676848 energy(sigma->0) = -846.85903790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2200603E-04 (-0.2050359E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6808103 magnetization
Broyden mixing:
rms(total) = 0.27259E-03 rms(broyden)= 0.27249E-03
rms(prec ) = 0.30890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8931
7.7726 4.6289 2.9393 2.4945 2.2583 0.9857 0.9857 1.1566 1.1566 0.9852
0.9852 1.0164 1.0164 1.0935 1.0037 0.8519 0.8519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78017.98768961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00437752
PAW double counting = 82579.90642655 -82183.37717131
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.24960845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85519462 eV
energy without entropy = -846.86679049 energy(sigma->0) = -846.85905991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9773154E-05 (-0.1651423E-06)
number of electron 559.9999911 magnetization
augmentation part 41.6808103 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46106.11970382
-Hartree energ DENC = -78018.05610910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00524772
PAW double counting = 82580.70039830 -82184.17084001
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.18237199
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.85520439 eV
energy without entropy = -846.86680026 energy(sigma->0) = -846.85906968
--------------------------------------------------------------------------------------------------------
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 -90.3505 2 -90.3240 3 -90.2541 4 -89.9573 5 -90.1122
6 -90.2341 7 -90.4505 8 -90.2072 9 -90.2636 10 -90.2729
11 -89.9293 12 -90.4855 13 -90.2211 14 -90.3924 15 -90.4890
16 -90.3063 17 -91.2415 18 -89.9711 19 -90.4417 20 -90.2058
21 -90.5216 22 -90.2748 23 -90.1937 24 -90.7339 25 -89.9499
26 -90.6244 27 -90.1992 28 -91.2524 29 -90.8573 30 -90.6417
31 -90.6188 32 -75.4403 33 -76.3790 34 -76.1704 35 -76.0411
36 -76.4534 37 -76.1633 38 -76.1612 39 -75.9624 40 -76.0690
41 -76.3014 42 -76.0782 43 -75.7632 44 -76.2265 45 -76.3612
46 -76.2295 47 -76.7948 48 -75.4687 49 -76.0167 50 -76.1200
51 -76.2096 52 -76.4204 53 -76.2191 54 -76.1778 55 -76.2208
56 -76.0565 57 -76.3740 58 -76.0578 59 -76.3784 60 -76.1462
61 -76.0949 62 -76.6120 63 -75.4694 64 -76.5467 65 -76.1521
66 -76.9886 67 -76.5057 68 -76.4688 69 -76.1357 70 -76.6695
71 -76.0801 72 -76.4166 73 -76.0648 74 -76.6023 75 -76.3030
76 -76.8290 77 -76.3180 78 -76.4086 79 -75.4940 80 -76.1492
81 -76.1052 82 -76.6089 83 -76.4875 84 -76.2811 85 -76.1797
86 -76.9933 87 -76.0554 88 -76.5795 89 -76.0468 90 -76.5435
91 -76.2072 92 -76.3688 93 -76.2155 94 -76.3685 95 -76.6116
96 -76.5618 97 -76.4057 98 -76.4074 99 -76.0577 100 -76.4478
101 -74.3961 102 -38.9277 103 -40.6598 104 -38.9631 105 -40.6126
106 -38.9414 107 -40.7079 108 -38.9689 109 -40.6866 110 -40.5067
111 -40.3611 112 -40.6558 113 -40.2727 114 -40.1328 115 -40.6765
116 -38.4105 117 -38.2815
E-fermi : -0.9864 XC(G=0): -6.1408 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4997 2.00000
2 -21.9147 2.00000
3 -21.9019 2.00000
4 -21.8093 2.00000
5 -21.6800 2.00000
6 -21.6465 2.00000
7 -21.6000 2.00000
8 -21.5105 2.00000
9 -21.4971 2.00000
10 -21.4307 2.00000
11 -21.3980 2.00000
12 -21.3818 2.00000
13 -21.3089 2.00000
14 -21.2764 2.00000
15 -21.1609 2.00000
16 -21.1360 2.00000
17 -21.1121 2.00000
18 -21.1065 2.00000
19 -21.0836 2.00000
20 -21.0519 2.00000
21 -20.9818 2.00000
22 -20.9242 2.00000
23 -20.8924 2.00000
24 -20.8217 2.00000
25 -20.7865 2.00000
26 -20.7691 2.00000
27 -20.6753 2.00000
28 -20.6128 2.00000
29 -20.5789 2.00000
30 -20.5404 2.00000
31 -20.4895 2.00000
32 -20.4576 2.00000
33 -20.4394 2.00000
34 -20.4210 2.00000
35 -20.3885 2.00000
36 -20.3457 2.00000
37 -20.3366 2.00000
38 -20.3020 2.00000
39 -20.2415 2.00000
40 -20.2087 2.00000
41 -20.1595 2.00000
42 -20.1533 2.00000
43 -20.1455 2.00000
44 -20.1089 2.00000
45 -20.0917 2.00000
46 -20.0462 2.00000
47 -20.0342 2.00000
48 -20.0219 2.00000
49 -19.9895 2.00000
50 -19.9766 2.00000
51 -19.9654 2.00000
52 -19.9256 2.00000
53 -19.9097 2.00000
54 -19.8935 2.00000
55 -19.8821 2.00000
56 -19.8326 2.00000
57 -19.8261 2.00000
58 -19.7963 2.00000
59 -19.7878 2.00000
60 -19.7715 2.00000
61 -19.7547 2.00000
62 -19.7115 2.00000
63 -19.7020 2.00000
64 -19.6895 2.00000
65 -19.6687 2.00000
66 -19.6569 2.00000
67 -19.5778 2.00000
68 -19.5521 2.00000
69 -19.5482 2.00000
70 -19.0240 2.00000
71 -11.7549 2.00000
72 -11.3381 2.00000
73 -11.2167 2.00000
74 -11.0307 2.00000
75 -10.9710 2.00000
76 -10.9484 2.00000
77 -10.9232 2.00000
78 -10.8081 2.00000
79 -10.7847 2.00000
80 -10.7708 2.00000
81 -10.5356 2.00000
82 -10.1659 2.00000
83 -10.0206 2.00000
84 -10.0146 2.00000
85 -9.9858 2.00000
86 -9.9768 2.00000
87 -9.9665 2.00000
88 -9.9189 2.00000
89 -9.8913 2.00000
90 -9.7596 2.00000
91 -9.6680 2.00000
92 -9.5540 2.00000
93 -9.2112 2.00000
94 -9.1241 2.00000
95 -8.9913 2.00000
96 -8.9464 2.00000
97 -8.9016 2.00000
98 -8.8573 2.00000
99 -8.8151 2.00000
100 -8.7750 2.00000
101 -8.7373 2.00000
102 -8.6939 2.00000
103 -8.6107 2.00000
104 -8.5641 2.00000
105 -8.5048 2.00000
106 -8.4269 2.00000
107 -8.3706 2.00000
108 -8.3097 2.00000
109 -8.2200 2.00000
110 -8.1635 2.00000
111 -8.1344 2.00000
112 -8.0684 2.00000
113 -8.0357 2.00000
114 -8.0193 2.00000
115 -8.0023 2.00000
116 -7.9888 2.00000
117 -7.9664 2.00000
118 -7.9521 2.00000
119 -7.9178 2.00000
120 -7.9001 2.00000
121 -7.8944 2.00000
122 -7.8723 2.00000
123 -7.8433 2.00000
124 -7.8076 2.00000
125 -7.7576 2.00000
126 -7.7225 2.00000
127 -7.7055 2.00000
128 -7.6761 2.00000
129 -7.6325 2.00000
130 -7.5718 2.00000
131 -7.5629 2.00000
132 -7.5313 2.00000
133 -7.5011 2.00000
134 -7.4924 2.00000
135 -7.4358 2.00000
136 -7.4024 2.00000
137 -7.2907 2.00000
138 -7.2598 2.00000
139 -7.1713 2.00000
140 -7.0783 2.00000
141 -6.9935 2.00000
142 -6.6923 2.00000
143 -6.3217 2.00000
144 -6.0585 2.00000
145 -5.9870 2.00000
146 -5.8563 2.00000
147 -5.7828 2.00000
148 -5.7574 2.00000
149 -5.7284 2.00000
150 -5.6777 2.00000
151 -5.6646 2.00000
152 -5.6464 2.00000
153 -5.5951 2.00000
154 -5.5669 2.00000
155 -5.5260 2.00000
156 -5.5015 2.00000
157 -5.4901 2.00000
158 -5.4711 2.00000
159 -5.4428 2.00000
160 -5.4220 2.00000
161 -5.4064 2.00000
162 -5.3846 2.00000
163 -5.3727 2.00000
164 -5.3479 2.00000
165 -5.2839 2.00000
166 -5.2624 2.00000
167 -5.2323 2.00000
168 -5.2094 2.00000
169 -5.1345 2.00000
170 -5.0978 2.00000
171 -5.0772 2.00000
172 -5.0674 2.00000
173 -5.0465 2.00000
174 -5.0293 2.00000
175 -5.0052 2.00000
176 -4.9678 2.00000
177 -4.9429 2.00000
178 -4.9288 2.00000
179 -4.8997 2.00000
180 -4.8797 2.00000
181 -4.8544 2.00000
182 -4.8436 2.00000
183 -4.8362 2.00000
184 -4.8237 2.00000
185 -4.7716 2.00000
186 -4.7595 2.00000
187 -4.7383 2.00000
188 -4.7292 2.00000
189 -4.7120 2.00000
190 -4.7089 2.00000
191 -4.6766 2.00000
192 -4.6450 2.00000
193 -4.6138 2.00000
194 -4.6050 2.00000
195 -4.5630 2.00000
196 -4.5270 2.00000
197 -4.5229 2.00000
198 -4.4923 2.00000
199 -4.4739 2.00000
200 -4.4564 2.00000
201 -4.4266 2.00000
202 -4.4129 2.00000
203 -4.3693 2.00000
204 -4.3607 2.00000
205 -4.3433 2.00000
206 -4.3236 2.00000
207 -4.3112 2.00000
208 -4.2799 2.00000
209 -4.2740 2.00000
210 -4.2422 2.00000
211 -4.2202 2.00000
212 -4.1703 2.00000
213 -4.1500 2.00000
214 -4.1229 2.00000
215 -4.0943 2.00000
216 -4.0759 2.00000
217 -4.0499 2.00000
218 -3.9990 2.00000
219 -3.9921 2.00000
220 -3.9656 2.00000
221 -3.9306 2.00000
222 -3.9232 2.00000
223 -3.8832 2.00000
224 -3.8735 2.00000
225 -3.8666 2.00000
226 -3.8560 2.00000
227 -3.8326 2.00000
228 -3.8142 2.00000
229 -3.7729 2.00000
230 -3.7601 2.00000
231 -3.7289 2.00000
232 -3.7169 2.00000
233 -3.6964 2.00000
234 -3.6832 2.00000
235 -3.6400 2.00000
236 -3.6263 2.00000
237 -3.5952 2.00000
238 -3.5753 2.00000
239 -3.5636 2.00000
240 -3.5155 2.00000
241 -3.4933 2.00000
242 -3.4894 2.00000
243 -3.4554 2.00000
244 -3.4526 2.00000
245 -3.4174 2.00000
246 -3.4143 2.00000
247 -3.3756 2.00000
248 -3.3491 2.00000
249 -3.3213 2.00000
250 -3.3184 2.00000
251 -3.2742 2.00000
252 -3.2695 2.00000
253 -3.2576 2.00000
254 -3.2189 2.00000
255 -3.2066 2.00000
256 -3.1915 2.00000
257 -3.1556 2.00000
258 -3.1359 2.00000
259 -3.1137 2.00000
260 -3.0988 2.00000
261 -3.0750 2.00000
262 -3.0550 2.00000
263 -3.0415 2.00000
264 -3.0219 2.00000
265 -3.0080 2.00000
266 -2.9842 2.00000
267 -2.9642 2.00000
268 -2.8964 2.00000
269 -2.8647 2.00000
270 -2.8384 2.00000
271 -2.8272 2.00000
272 -2.7529 2.00000
273 -2.7113 2.00000
274 -2.6789 2.00000
275 -2.6637 2.00000
276 -2.5630 2.00000
277 -2.5078 2.00000
278 -2.4987 2.00000
279 -2.4292 2.00000
280 -1.1548 1.99998
281 2.5062 -0.00000
282 3.1292 -0.00000
283 3.6126 -0.00000
284 4.0272 -0.00000
285 4.3223 -0.00000
286 4.4710 0.00000
287 4.5046 0.00000
288 4.5420 0.00000
289 4.6010 0.00000
290 4.8255 0.00000
291 4.8547 0.00000
292 5.1087 0.00000
293 5.1421 0.00000
294 5.1742 0.00000
295 5.2269 0.00000
296 5.2716 0.00000
297 5.3223 0.00000
298 5.3864 0.00000
299 5.4482 0.00000
300 5.5072 0.00000
301 5.6026 0.00000
302 5.6195 0.00000
303 5.7097 0.00000
304 5.7400 0.00000
305 5.8502 0.00000
306 5.8907 0.00000
307 5.9353 0.00000
308 6.0125 0.00000
309 6.0769 0.00000
310 6.1119 0.00000
311 6.1855 0.00000
312 6.2101 0.00000
313 6.2247 0.00000
314 6.2399 0.00000
315 6.3056 0.00000
316 6.3345 0.00000
317 6.3556 0.00000
318 6.4043 0.00000
319 6.4291 0.00000
320 6.4971 0.00000
321 6.5027 0.00000
322 6.5581 0.00000
323 6.5732 0.00000
324 6.6046 0.00000
325 6.6142 0.00000
326 6.6468 0.00000
327 6.6715 0.00000
328 6.7322 0.00000
329 6.7552 0.00000
330 6.7857 0.00000
331 6.7975 0.00000
332 6.8241 0.00000
333 6.8453 0.00000
334 6.8716 0.00000
335 6.8978 0.00000
336 6.9247 0.00000
337 6.9668 0.00000
338 7.0040 0.00000
339 7.0543 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4832 2.00000
2 -21.9868 2.00000
3 -21.8383 2.00000
4 -21.7807 2.00000
5 -21.7264 2.00000
6 -21.6383 2.00000
7 -21.5710 2.00000
8 -21.5362 2.00000
9 -21.4574 2.00000
10 -21.4105 2.00000
11 -21.3767 2.00000
12 -21.3465 2.00000
13 -21.3281 2.00000
14 -21.2975 2.00000
15 -21.2713 2.00000
16 -21.2567 2.00000
17 -21.2289 2.00000
18 -21.2021 2.00000
19 -21.0216 2.00000
20 -20.9939 2.00000
21 -20.8942 2.00000
22 -20.8476 2.00000
23 -20.8346 2.00000
24 -20.7923 2.00000
25 -20.7364 2.00000
26 -20.7054 2.00000
27 -20.6804 2.00000
28 -20.6350 2.00000
29 -20.6199 2.00000
30 -20.5708 2.00000
31 -20.5142 2.00000
32 -20.4756 2.00000
33 -20.4397 2.00000
34 -20.4058 2.00000
35 -20.3521 2.00000
36 -20.3457 2.00000
37 -20.2901 2.00000
38 -20.2477 2.00000
39 -20.2395 2.00000
40 -20.2113 2.00000
41 -20.1909 2.00000
42 -20.1700 2.00000
43 -20.1207 2.00000
44 -20.1034 2.00000
45 -20.0644 2.00000
46 -20.0415 2.00000
47 -20.0367 2.00000
48 -20.0213 2.00000
49 -20.0000 2.00000
50 -19.9960 2.00000
51 -19.9641 2.00000
52 -19.9453 2.00000
53 -19.9114 2.00000
54 -19.8993 2.00000
55 -19.8849 2.00000
56 -19.8455 2.00000
57 -19.8351 2.00000
58 -19.7878 2.00000
59 -19.7750 2.00000
60 -19.7705 2.00000
61 -19.7631 2.00000
62 -19.7494 2.00000
63 -19.7390 2.00000
64 -19.7123 2.00000
65 -19.6726 2.00000
66 -19.6533 2.00000
67 -19.5683 2.00000
68 -19.5516 2.00000
69 -19.5472 2.00000
70 -19.0242 2.00000
71 -11.5458 2.00000
72 -11.4177 2.00000
73 -11.2646 2.00000
74 -11.1248 2.00000
75 -11.0142 2.00000
76 -10.9585 2.00000
77 -10.7316 2.00000
78 -10.6906 2.00000
79 -10.6336 2.00000
80 -10.6051 2.00000
81 -10.5930 2.00000
82 -10.5364 2.00000
83 -10.4400 2.00000
84 -10.3940 2.00000
85 -10.0956 2.00000
86 -9.9732 2.00000
87 -9.9008 2.00000
88 -9.8118 2.00000
89 -9.6575 2.00000
90 -9.3673 2.00000
91 -9.3115 2.00000
92 -9.2444 2.00000
93 -9.2061 2.00000
94 -9.2011 2.00000
95 -9.1833 2.00000
96 -9.1407 2.00000
97 -9.1106 2.00000
98 -8.9925 2.00000
99 -8.8024 2.00000
100 -8.7777 2.00000
101 -8.7559 2.00000
102 -8.6953 2.00000
103 -8.6870 2.00000
104 -8.5783 2.00000
105 -8.5105 2.00000
106 -8.3968 2.00000
107 -8.2964 2.00000
108 -8.2881 2.00000
109 -8.1946 2.00000
110 -8.1586 2.00000
111 -8.1180 2.00000
112 -8.0623 2.00000
113 -8.0379 2.00000
114 -8.0301 2.00000
115 -8.0159 2.00000
116 -7.9916 2.00000
117 -7.9471 2.00000
118 -7.9371 2.00000
119 -7.8924 2.00000
120 -7.8714 2.00000
121 -7.8557 2.00000
122 -7.8417 2.00000
123 -7.8126 2.00000
124 -7.7699 2.00000
125 -7.7590 2.00000
126 -7.7486 2.00000
127 -7.7250 2.00000
128 -7.6917 2.00000
129 -7.6734 2.00000
130 -7.5951 2.00000
131 -7.5881 2.00000
132 -7.5515 2.00000
133 -7.5258 2.00000
134 -7.4793 2.00000
135 -7.4469 2.00000
136 -7.4310 2.00000
137 -7.3455 2.00000
138 -7.2293 2.00000
139 -7.1454 2.00000
140 -7.0729 2.00000
141 -6.9804 2.00000
142 -6.7360 2.00000
143 -6.2461 2.00000
144 -6.0847 2.00000
145 -5.9833 2.00000
146 -5.8698 2.00000
147 -5.8060 2.00000
148 -5.7324 2.00000
149 -5.7148 2.00000
150 -5.7094 2.00000
151 -5.6883 2.00000
152 -5.6462 2.00000
153 -5.5998 2.00000
154 -5.5719 2.00000
155 -5.5395 2.00000
156 -5.4994 2.00000
157 -5.4641 2.00000
158 -5.4099 2.00000
159 -5.3876 2.00000
160 -5.3804 2.00000
161 -5.3615 2.00000
162 -5.3473 2.00000
163 -5.3223 2.00000
164 -5.2818 2.00000
165 -5.2698 2.00000
166 -5.2428 2.00000
167 -5.2165 2.00000
168 -5.1963 2.00000
169 -5.1730 2.00000
170 -5.1483 2.00000
171 -5.1443 2.00000
172 -5.0933 2.00000
173 -5.0785 2.00000
174 -5.0717 2.00000
175 -5.0342 2.00000
176 -5.0268 2.00000
177 -5.0031 2.00000
178 -4.9879 2.00000
179 -4.9467 2.00000
180 -4.9039 2.00000
181 -4.8701 2.00000
182 -4.8629 2.00000
183 -4.8423 2.00000
184 -4.7974 2.00000
185 -4.7888 2.00000
186 -4.7640 2.00000
187 -4.7139 2.00000
188 -4.7034 2.00000
189 -4.6857 2.00000
190 -4.6601 2.00000
191 -4.6461 2.00000
192 -4.6035 2.00000
193 -4.5618 2.00000
194 -4.5393 2.00000
195 -4.5342 2.00000
196 -4.5270 2.00000
197 -4.5083 2.00000
198 -4.4932 2.00000
199 -4.4768 2.00000
200 -4.4462 2.00000
201 -4.4151 2.00000
202 -4.3844 2.00000
203 -4.3721 2.00000
204 -4.3601 2.00000
205 -4.3319 2.00000
206 -4.3189 2.00000
207 -4.3038 2.00000
208 -4.2620 2.00000
209 -4.2590 2.00000
210 -4.2416 2.00000
211 -4.1892 2.00000
212 -4.1793 2.00000
213 -4.1619 2.00000
214 -4.1339 2.00000
215 -4.1136 2.00000
216 -4.0940 2.00000
217 -4.0850 2.00000
218 -4.0750 2.00000
219 -3.9945 2.00000
220 -3.9774 2.00000
221 -3.9313 2.00000
222 -3.8979 2.00000
223 -3.8955 2.00000
224 -3.8748 2.00000
225 -3.8546 2.00000
226 -3.8406 2.00000
227 -3.8356 2.00000
228 -3.8311 2.00000
229 -3.8101 2.00000
230 -3.7661 2.00000
231 -3.7599 2.00000
232 -3.7289 2.00000
233 -3.7017 2.00000
234 -3.6932 2.00000
235 -3.6885 2.00000
236 -3.6409 2.00000
237 -3.6231 2.00000
238 -3.5868 2.00000
239 -3.5605 2.00000
240 -3.5481 2.00000
241 -3.5142 2.00000
242 -3.4679 2.00000
243 -3.4612 2.00000
244 -3.4204 2.00000
245 -3.3995 2.00000
246 -3.3762 2.00000
247 -3.3589 2.00000
248 -3.3306 2.00000
249 -3.3113 2.00000
250 -3.3066 2.00000
251 -3.2910 2.00000
252 -3.2742 2.00000
253 -3.2569 2.00000
254 -3.2198 2.00000
255 -3.2028 2.00000
256 -3.1605 2.00000
257 -3.1360 2.00000
258 -3.1172 2.00000
259 -3.1005 2.00000
260 -3.0894 2.00000
261 -3.0883 2.00000
262 -3.0637 2.00000
263 -3.0424 2.00000
264 -3.0095 2.00000
265 -3.0019 2.00000
266 -2.9807 2.00000
267 -2.9389 2.00000
268 -2.9016 2.00000
269 -2.8984 2.00000
270 -2.8646 2.00000
271 -2.8282 2.00000
272 -2.7746 2.00000
273 -2.6941 2.00000
274 -2.6717 2.00000
275 -2.6359 2.00000
276 -2.5897 2.00000
277 -2.5171 2.00000
278 -2.5046 2.00000
279 -2.4698 2.00000
280 -1.1545 1.99938
281 2.7779 -0.00000
282 3.5651 -0.00000
283 3.6607 -0.00000
284 3.7316 -0.00000
285 3.9635 -0.00000
286 4.1813 -0.00000
287 4.3366 -0.00000
288 4.6913 0.00000
289 4.7509 0.00000
290 4.7604 0.00000
291 4.8331 0.00000
292 4.8597 0.00000
293 4.9042 0.00000
294 5.0988 0.00000
295 5.1825 0.00000
296 5.3188 0.00000
297 5.3641 0.00000
298 5.4625 0.00000
299 5.5261 0.00000
300 5.6053 0.00000
301 5.6658 0.00000
302 5.7315 0.00000
303 5.7572 0.00000
304 5.7938 0.00000
305 5.8256 0.00000
306 5.8989 0.00000
307 5.9731 0.00000
308 6.0219 0.00000
309 6.0536 0.00000
310 6.1176 0.00000
311 6.1351 0.00000
312 6.1675 0.00000
313 6.2203 0.00000
314 6.2911 0.00000
315 6.3247 0.00000
316 6.3680 0.00000
317 6.3940 0.00000
318 6.4286 0.00000
319 6.5227 0.00000
320 6.5327 0.00000
321 6.5474 0.00000
322 6.5757 0.00000
323 6.6045 0.00000
324 6.6348 0.00000
325 6.6534 0.00000
326 6.6839 0.00000
327 6.7169 0.00000
328 6.7488 0.00000
329 6.7690 0.00000
330 6.8018 0.00000
331 6.8104 0.00000
332 6.8347 0.00000
333 6.8597 0.00000
334 6.8792 0.00000
335 6.9027 0.00000
336 6.9294 0.00000
337 6.9332 0.00000
338 6.9741 0.00000
339 7.0150 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4869 2.00000
2 -21.9354 2.00000
3 -21.8795 2.00000
4 -21.7912 2.00000
5 -21.7581 2.00000
6 -21.5931 2.00000
7 -21.5730 2.00000
8 -21.5199 2.00000
9 -21.4862 2.00000
10 -21.3977 2.00000
11 -21.3854 2.00000
12 -21.3615 2.00000
13 -21.3284 2.00000
14 -21.3088 2.00000
15 -21.2754 2.00000
16 -21.2325 2.00000
17 -21.2082 2.00000
18 -21.1410 2.00000
19 -21.0618 2.00000
20 -21.0016 2.00000
21 -20.9187 2.00000
22 -20.8929 2.00000
23 -20.8203 2.00000
24 -20.7955 2.00000
25 -20.7612 2.00000
26 -20.7180 2.00000
27 -20.6708 2.00000
28 -20.6166 2.00000
29 -20.5929 2.00000
30 -20.5572 2.00000
31 -20.5231 2.00000
32 -20.4922 2.00000
33 -20.4559 2.00000
34 -20.4007 2.00000
35 -20.3770 2.00000
36 -20.3160 2.00000
37 -20.2750 2.00000
38 -20.2563 2.00000
39 -20.2412 2.00000
40 -20.2189 2.00000
41 -20.2103 2.00000
42 -20.1624 2.00000
43 -20.1152 2.00000
44 -20.0786 2.00000
45 -20.0692 2.00000
46 -20.0508 2.00000
47 -20.0305 2.00000
48 -19.9966 2.00000
49 -19.9844 2.00000
50 -19.9746 2.00000
51 -19.9258 2.00000
52 -19.9210 2.00000
53 -19.9087 2.00000
54 -19.8935 2.00000
55 -19.8728 2.00000
56 -19.8694 2.00000
57 -19.8511 2.00000
58 -19.8124 2.00000
59 -19.8051 2.00000
60 -19.7890 2.00000
61 -19.7856 2.00000
62 -19.7694 2.00000
63 -19.6972 2.00000
64 -19.6737 2.00000
65 -19.6528 2.00000
66 -19.6312 2.00000
67 -19.6214 2.00000
68 -19.5935 2.00000
69 -19.5396 2.00000
70 -19.0242 2.00000
71 -11.5805 2.00000
72 -11.4734 2.00000
73 -11.2583 2.00000
74 -11.0818 2.00000
75 -10.9335 2.00000
76 -10.9203 2.00000
77 -10.7936 2.00000
78 -10.6989 2.00000
79 -10.6304 2.00000
80 -10.5543 2.00000
81 -10.5399 2.00000
82 -10.5264 2.00000
83 -10.5038 2.00000
84 -10.4782 2.00000
85 -10.0226 2.00000
86 -9.9517 2.00000
87 -9.9236 2.00000
88 -9.9061 2.00000
89 -9.4727 2.00000
90 -9.3802 2.00000
91 -9.3633 2.00000
92 -9.3041 2.00000
93 -9.2461 2.00000
94 -9.2230 2.00000
95 -9.1486 2.00000
96 -9.1394 2.00000
97 -9.1185 2.00000
98 -8.9169 2.00000
99 -8.8898 2.00000
100 -8.7759 2.00000
101 -8.6343 2.00000
102 -8.5885 2.00000
103 -8.5165 2.00000
104 -8.4867 2.00000
105 -8.4337 2.00000
106 -8.4139 2.00000
107 -8.4001 2.00000
108 -8.3797 2.00000
109 -8.3329 2.00000
110 -8.2886 2.00000
111 -8.2094 2.00000
112 -8.1798 2.00000
113 -8.0987 2.00000
114 -8.0462 2.00000
115 -8.0205 2.00000
116 -7.9797 2.00000
117 -7.9516 2.00000
118 -7.9025 2.00000
119 -7.8739 2.00000
120 -7.8628 2.00000
121 -7.8507 2.00000
122 -7.8123 2.00000
123 -7.7931 2.00000
124 -7.7779 2.00000
125 -7.7561 2.00000
126 -7.7459 2.00000
127 -7.7090 2.00000
128 -7.6769 2.00000
129 -7.6470 2.00000
130 -7.6328 2.00000
131 -7.6093 2.00000
132 -7.5354 2.00000
133 -7.5286 2.00000
134 -7.5104 2.00000
135 -7.4142 2.00000
136 -7.3926 2.00000
137 -7.3677 2.00000
138 -7.2492 2.00000
139 -7.1782 2.00000
140 -7.0785 2.00000
141 -7.0008 2.00000
142 -6.6842 2.00000
143 -6.2743 2.00000
144 -6.0640 2.00000
145 -6.0241 2.00000
146 -5.8997 2.00000
147 -5.7930 2.00000
148 -5.7086 2.00000
149 -5.6771 2.00000
150 -5.6371 2.00000
151 -5.6335 2.00000
152 -5.6072 2.00000
153 -5.5674 2.00000
154 -5.5603 2.00000
155 -5.5392 2.00000
156 -5.5077 2.00000
157 -5.4782 2.00000
158 -5.4467 2.00000
159 -5.4262 2.00000
160 -5.4084 2.00000
161 -5.3910 2.00000
162 -5.3523 2.00000
163 -5.3227 2.00000
164 -5.2808 2.00000
165 -5.2386 2.00000
166 -5.2151 2.00000
167 -5.2007 2.00000
168 -5.1797 2.00000
169 -5.1680 2.00000
170 -5.1332 2.00000
171 -5.1082 2.00000
172 -5.0922 2.00000
173 -5.0661 2.00000
174 -5.0416 2.00000
175 -5.0219 2.00000
176 -4.9931 2.00000
177 -4.9613 2.00000
178 -4.9531 2.00000
179 -4.9354 2.00000
180 -4.8778 2.00000
181 -4.8661 2.00000
182 -4.8358 2.00000
183 -4.8260 2.00000
184 -4.8087 2.00000
185 -4.7876 2.00000
186 -4.7721 2.00000
187 -4.7538 2.00000
188 -4.7399 2.00000
189 -4.7084 2.00000
190 -4.6875 2.00000
191 -4.6686 2.00000
192 -4.6617 2.00000
193 -4.6233 2.00000
194 -4.5978 2.00000
195 -4.5834 2.00000
196 -4.5500 2.00000
197 -4.5243 2.00000
198 -4.5054 2.00000
199 -4.4684 2.00000
200 -4.4308 2.00000
201 -4.4083 2.00000
202 -4.3890 2.00000
203 -4.3633 2.00000
204 -4.3524 2.00000
205 -4.3202 2.00000
206 -4.2991 2.00000
207 -4.2649 2.00000
208 -4.2398 2.00000
209 -4.2281 2.00000
210 -4.1889 2.00000
211 -4.1653 2.00000
212 -4.1536 2.00000
213 -4.1454 2.00000
214 -4.1307 2.00000
215 -4.0988 2.00000
216 -4.0786 2.00000
217 -4.0512 2.00000
218 -4.0344 2.00000
219 -4.0205 2.00000
220 -4.0074 2.00000
221 -4.0017 2.00000
222 -3.9565 2.00000
223 -3.9475 2.00000
224 -3.9377 2.00000
225 -3.9204 2.00000
226 -3.8780 2.00000
227 -3.8349 2.00000
228 -3.8235 2.00000
229 -3.7680 2.00000
230 -3.7440 2.00000
231 -3.7320 2.00000
232 -3.7089 2.00000
233 -3.7036 2.00000
234 -3.6745 2.00000
235 -3.6430 2.00000
236 -3.6235 2.00000
237 -3.6197 2.00000
238 -3.6082 2.00000
239 -3.5399 2.00000
240 -3.4986 2.00000
241 -3.4920 2.00000
242 -3.4645 2.00000
243 -3.4490 2.00000
244 -3.4341 2.00000
245 -3.4284 2.00000
246 -3.3646 2.00000
247 -3.3558 2.00000
248 -3.3413 2.00000
249 -3.3286 2.00000
250 -3.3061 2.00000
251 -3.2773 2.00000
252 -3.2609 2.00000
253 -3.2511 2.00000
254 -3.2272 2.00000
255 -3.2085 2.00000
256 -3.1980 2.00000
257 -3.1686 2.00000
258 -3.1516 2.00000
259 -3.1267 2.00000
260 -3.1133 2.00000
261 -3.0919 2.00000
262 -3.0592 2.00000
263 -3.0248 2.00000
264 -3.0046 2.00000
265 -2.9855 2.00000
266 -2.9647 2.00000
267 -2.9355 2.00000
268 -2.9282 2.00000
269 -2.9012 2.00000
270 -2.8926 2.00000
271 -2.8437 2.00000
272 -2.7591 2.00000
273 -2.6935 2.00000
274 -2.6683 2.00000
275 -2.6261 2.00000
276 -2.6156 2.00000
277 -2.5299 2.00000
278 -2.4845 2.00000
279 -2.4517 2.00000
280 -1.1552 2.00075
281 2.9800 -0.00000
282 3.2557 -0.00000
283 3.6233 -0.00000
284 3.6705 -0.00000
285 4.0560 -0.00000
286 4.0930 -0.00000
287 4.4086 0.00000
288 4.6542 0.00000
289 4.7424 0.00000
290 4.7804 0.00000
291 4.8314 0.00000
292 4.8352 0.00000
293 5.0447 0.00000
294 5.1806 0.00000
295 5.2887 0.00000
296 5.3093 0.00000
297 5.3877 0.00000
298 5.4778 0.00000
299 5.5323 0.00000
300 5.5833 0.00000
301 5.6354 0.00000
302 5.6434 0.00000
303 5.7038 0.00000
304 5.7754 0.00000
305 5.8784 0.00000
306 5.9018 0.00000
307 5.9179 0.00000
308 5.9670 0.00000
309 6.0202 0.00000
310 6.0822 0.00000
311 6.1655 0.00000
312 6.2198 0.00000
313 6.2513 0.00000
314 6.2867 0.00000
315 6.3770 0.00000
316 6.3916 0.00000
317 6.4165 0.00000
318 6.4391 0.00000
319 6.4585 0.00000
320 6.4938 0.00000
321 6.5199 0.00000
322 6.5266 0.00000
323 6.5927 0.00000
324 6.6234 0.00000
325 6.6491 0.00000
326 6.6826 0.00000
327 6.7107 0.00000
328 6.7347 0.00000
329 6.7445 0.00000
330 6.7822 0.00000
331 6.7970 0.00000
332 6.8283 0.00000
333 6.8456 0.00000
334 6.8927 0.00000
335 6.9139 0.00000
336 6.9611 0.00000
337 6.9687 0.00000
338 7.0358 0.00000
339 7.0485 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4714 2.00000
2 -21.9621 2.00000
3 -21.8708 2.00000
4 -21.7580 2.00000
5 -21.6978 2.00000
6 -21.6784 2.00000
7 -21.5887 2.00000
8 -21.5233 2.00000
9 -21.4954 2.00000
10 -21.4599 2.00000
11 -21.4102 2.00000
12 -21.3844 2.00000
13 -21.3224 2.00000
14 -21.3050 2.00000
15 -21.2410 2.00000
16 -21.1994 2.00000
17 -21.1598 2.00000
18 -21.1292 2.00000
19 -21.0988 2.00000
20 -21.0009 2.00000
21 -20.9643 2.00000
22 -20.9313 2.00000
23 -20.8339 2.00000
24 -20.8038 2.00000
25 -20.7420 2.00000
26 -20.6963 2.00000
27 -20.6615 2.00000
28 -20.5934 2.00000
29 -20.5506 2.00000
30 -20.5158 2.00000
31 -20.5010 2.00000
32 -20.4522 2.00000
33 -20.4417 2.00000
34 -20.4062 2.00000
35 -20.4007 2.00000
36 -20.3417 2.00000
37 -20.2824 2.00000
38 -20.2370 2.00000
39 -20.2174 2.00000
40 -20.1539 2.00000
41 -20.1321 2.00000
42 -20.1274 2.00000
43 -20.1078 2.00000
44 -20.0986 2.00000
45 -20.0923 2.00000
46 -20.0760 2.00000
47 -20.0517 2.00000
48 -20.0317 2.00000
49 -20.0045 2.00000
50 -19.9808 2.00000
51 -19.9712 2.00000
52 -19.9337 2.00000
53 -19.9119 2.00000
54 -19.8961 2.00000
55 -19.8771 2.00000
56 -19.8622 2.00000
57 -19.8545 2.00000
58 -19.8181 2.00000
59 -19.8063 2.00000
60 -19.7823 2.00000
61 -19.7713 2.00000
62 -19.7578 2.00000
63 -19.7526 2.00000
64 -19.7359 2.00000
65 -19.6385 2.00000
66 -19.6222 2.00000
67 -19.6153 2.00000
68 -19.5919 2.00000
69 -19.5380 2.00000
70 -19.0242 2.00000
71 -11.4437 2.00000
72 -11.2544 2.00000
73 -11.1872 2.00000
74 -11.1350 2.00000
75 -11.1001 2.00000
76 -10.9316 2.00000
77 -10.8832 2.00000
78 -10.8606 2.00000
79 -10.7874 2.00000
80 -10.7278 2.00000
81 -10.5356 2.00000
82 -10.4492 2.00000
83 -10.3583 2.00000
84 -10.3149 2.00000
85 -10.0439 2.00000
86 -10.0139 2.00000
87 -9.8812 2.00000
88 -9.7581 2.00000
89 -9.5617 2.00000
90 -9.5001 2.00000
91 -9.4599 2.00000
92 -9.3099 2.00000
93 -9.2787 2.00000
94 -9.1569 2.00000
95 -9.1227 2.00000
96 -9.0131 2.00000
97 -8.9435 2.00000
98 -8.8523 2.00000
99 -8.8197 2.00000
100 -8.7912 2.00000
101 -8.7374 2.00000
102 -8.7205 2.00000
103 -8.6881 2.00000
104 -8.5205 2.00000
105 -8.4504 2.00000
106 -8.4283 2.00000
107 -8.3786 2.00000
108 -8.3578 2.00000
109 -8.3267 2.00000
110 -8.2586 2.00000
111 -8.1718 2.00000
112 -8.1482 2.00000
113 -8.0182 2.00000
114 -8.0077 2.00000
115 -7.9994 2.00000
116 -7.9711 2.00000
117 -7.9493 2.00000
118 -7.9316 2.00000
119 -7.9039 2.00000
120 -7.8737 2.00000
121 -7.8495 2.00000
122 -7.8341 2.00000
123 -7.8008 2.00000
124 -7.7937 2.00000
125 -7.7672 2.00000
126 -7.7271 2.00000
127 -7.7035 2.00000
128 -7.6722 2.00000
129 -7.6623 2.00000
130 -7.6432 2.00000
131 -7.6178 2.00000
132 -7.5388 2.00000
133 -7.5196 2.00000
134 -7.4984 2.00000
135 -7.4747 2.00000
136 -7.4065 2.00000
137 -7.3934 2.00000
138 -7.1996 2.00000
139 -7.1709 2.00000
140 -7.0760 2.00000
141 -6.9956 2.00000
142 -6.7333 2.00000
143 -6.1975 2.00000
144 -6.0808 2.00000
145 -5.9877 2.00000
146 -5.8765 2.00000
147 -5.7814 2.00000
148 -5.7747 2.00000
149 -5.6974 2.00000
150 -5.6380 2.00000
151 -5.6198 2.00000
152 -5.5957 2.00000
153 -5.5911 2.00000
154 -5.5408 2.00000
155 -5.5317 2.00000
156 -5.5221 2.00000
157 -5.4711 2.00000
158 -5.4418 2.00000
159 -5.4016 2.00000
160 -5.3627 2.00000
161 -5.3354 2.00000
162 -5.3283 2.00000
163 -5.3023 2.00000
164 -5.2764 2.00000
165 -5.2649 2.00000
166 -5.2540 2.00000
167 -5.2304 2.00000
168 -5.2145 2.00000
169 -5.1932 2.00000
170 -5.1590 2.00000
171 -5.1381 2.00000
172 -5.1095 2.00000
173 -5.0750 2.00000
174 -5.0421 2.00000
175 -5.0217 2.00000
176 -4.9616 2.00000
177 -4.9485 2.00000
178 -4.9381 2.00000
179 -4.9039 2.00000
180 -4.8747 2.00000
181 -4.8734 2.00000
182 -4.8478 2.00000
183 -4.8414 2.00000
184 -4.8279 2.00000
185 -4.7933 2.00000
186 -4.7803 2.00000
187 -4.7660 2.00000
188 -4.7500 2.00000
189 -4.7083 2.00000
190 -4.6814 2.00000
191 -4.6748 2.00000
192 -4.6433 2.00000
193 -4.6175 2.00000
194 -4.5828 2.00000
195 -4.5480 2.00000
196 -4.4951 2.00000
197 -4.4818 2.00000
198 -4.4713 2.00000
199 -4.4392 2.00000
200 -4.4289 2.00000
201 -4.3978 2.00000
202 -4.3781 2.00000
203 -4.3708 2.00000
204 -4.3382 2.00000
205 -4.2974 2.00000
206 -4.2928 2.00000
207 -4.2546 2.00000
208 -4.2349 2.00000
209 -4.2335 2.00000
210 -4.2153 2.00000
211 -4.2104 2.00000
212 -4.1784 2.00000
213 -4.1668 2.00000
214 -4.1636 2.00000
215 -4.1322 2.00000
216 -4.0889 2.00000
217 -4.0515 2.00000
218 -4.0264 2.00000
219 -3.9984 2.00000
220 -3.9871 2.00000
221 -3.9777 2.00000
222 -3.9527 2.00000
223 -3.9258 2.00000
224 -3.9241 2.00000
225 -3.8888 2.00000
226 -3.8820 2.00000
227 -3.8359 2.00000
228 -3.8331 2.00000
229 -3.7991 2.00000
230 -3.7942 2.00000
231 -3.7410 2.00000
232 -3.7342 2.00000
233 -3.7167 2.00000
234 -3.6990 2.00000
235 -3.6849 2.00000
236 -3.6477 2.00000
237 -3.6370 2.00000
238 -3.5949 2.00000
239 -3.5786 2.00000
240 -3.5419 2.00000
241 -3.5322 2.00000
242 -3.5059 2.00000
243 -3.4513 2.00000
244 -3.4131 2.00000
245 -3.4025 2.00000
246 -3.3543 2.00000
247 -3.3433 2.00000
248 -3.3162 2.00000
249 -3.3052 2.00000
250 -3.2760 2.00000
251 -3.2644 2.00000
252 -3.2583 2.00000
253 -3.2249 2.00000
254 -3.2051 2.00000
255 -3.1923 2.00000
256 -3.1730 2.00000
257 -3.1666 2.00000
258 -3.1334 2.00000
259 -3.1303 2.00000
260 -3.0928 2.00000
261 -3.0789 2.00000
262 -3.0544 2.00000
263 -3.0221 2.00000
264 -3.0051 2.00000
265 -2.9988 2.00000
266 -2.9534 2.00000
267 -2.9447 2.00000
268 -2.9179 2.00000
269 -2.9043 2.00000
270 -2.8958 2.00000
271 -2.8627 2.00000
272 -2.7831 2.00000
273 -2.7399 2.00000
274 -2.6814 2.00000
275 -2.5759 2.00000
276 -2.5602 2.00000
277 -2.5407 2.00000
278 -2.5331 2.00000
279 -2.5048 2.00000
280 -1.1548 1.99988
281 3.1838 -0.00000
282 3.4843 -0.00000
283 4.0205 -0.00000
284 4.0552 -0.00000
285 4.0907 -0.00000
286 4.1121 -0.00000
287 4.1418 -0.00000
288 4.1948 -0.00000
289 4.3996 0.00000
290 4.4745 0.00000
291 4.6350 0.00000
292 4.7089 0.00000
293 4.8369 0.00000
294 4.9841 0.00000
295 5.0929 0.00000
296 5.2241 0.00000
297 5.3165 0.00000
298 5.3813 0.00000
299 5.4982 0.00000
300 5.6106 0.00000
301 5.6516 0.00000
302 5.6696 0.00000
303 5.7077 0.00000
304 5.8528 0.00000
305 5.9681 0.00000
306 5.9863 0.00000
307 6.0760 0.00000
308 6.1126 0.00000
309 6.1268 0.00000
310 6.2209 0.00000
311 6.2583 0.00000
312 6.2782 0.00000
313 6.3400 0.00000
314 6.3794 0.00000
315 6.3954 0.00000
316 6.4378 0.00000
317 6.4669 0.00000
318 6.4928 0.00000
319 6.5301 0.00000
320 6.5596 0.00000
321 6.5680 0.00000
322 6.6291 0.00000
323 6.6496 0.00000
324 6.6865 0.00000
325 6.7168 0.00000
326 6.7441 0.00000
327 6.7586 0.00000
328 6.7641 0.00000
329 6.8178 0.00000
330 6.8378 0.00000
331 6.8697 0.00000
332 6.8823 0.00000
333 6.9045 0.00000
334 6.9177 0.00000
335 6.9435 0.00000
336 6.9500 0.00000
337 6.9732 0.00000
338 6.9919 0.00000
339 7.0232 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 26.814 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.814 37.422 -0.003 -0.000 -0.002 -0.005 -0.000 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.990 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.990 -0.000 0.000 14.911 -0.001 0.000
-0.000 -0.000 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.198 0.019 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.116 -0.013 -0.041 0.047 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 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 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 57717.50124 57640.74073-69252.31076 -70.58330 434.06239 -185.46394
Hartree 67636.99773 67324.48145-56943.30057 -0.62610 467.24135 -119.58922
E(xc) -2611.05054 -2609.68176 -2611.20191 0.63557 -0.10484 -0.48376
Local ************************118289.23955 81.56903 -921.01278 270.24825
n-local -800.30412 -794.48651 -781.09688 -10.52168 -4.96734 0.83665
augment 335.18927 332.07065 329.92128 0.58393 1.74336 2.06361
Kinetic 10529.05315 10479.23277 10444.34128 6.98723 26.66952 29.29152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4586997 -23.1951637 -40.8108158 8.0446677 3.6316672 -3.0968964
in kB -12.5744825 -16.7061227 -29.3936488 5.7941047 2.6156779 -2.2305138
external PRESSURE = -19.5580846 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
-----------------------------------------------------------------------------------------------
0.473E+01 0.112E+02 0.735E+02 -.423E+01 -.103E+02 -.734E+02 -.464E+00 -.767E+00 -.199E-01 -.482E-04 -.108E-03 -.263E-03
0.240E+01 0.782E+01 0.231E+03 -.255E+01 -.761E+01 -.231E+03 0.775E-01 -.262E+00 -.297E+00 0.118E-04 -.275E-04 0.197E-03
0.472E+02 0.567E+02 -.455E+03 -.468E+02 -.578E+02 0.455E+03 -.405E+00 0.113E+01 0.109E-01 0.802E-04 -.232E-03 0.415E-03
0.241E+01 -.909E+01 0.508E+03 -.273E+01 0.118E+02 -.510E+03 0.315E+00 -.271E+01 0.147E+01 -.369E-04 -.409E-04 0.149E-03
0.171E+02 -.910E+00 -.772E+02 -.143E+02 0.220E+01 0.777E+02 -.281E+01 -.764E+00 -.112E+01 -.781E-04 -.134E-04 -.419E-03
0.818E+01 0.279E+00 0.375E+03 -.800E+01 -.956E-01 -.376E+03 -.184E+00 -.171E+00 0.302E+00 -.220E-04 -.656E-04 0.463E-03
-.499E+01 0.316E+01 -.214E+03 -.142E+01 -.562E+00 0.215E+03 0.633E+01 -.262E+01 -.932E+00 -.107E-04 0.209E-04 -.143E-03
-.490E+00 0.261E-01 0.742E+02 0.371E+00 -.176E+00 -.740E+02 0.166E-01 -.371E-01 0.243E-01 -.967E-05 0.931E-04 -.196E-03
-.246E+00 0.559E+01 0.228E+03 0.113E+00 -.524E+01 -.227E+03 0.924E-01 -.344E+00 -.254E+00 0.636E-05 0.166E-04 0.233E-03
0.281E+02 -.660E+02 -.456E+03 -.303E+02 0.649E+02 0.454E+03 0.227E+01 0.109E+01 0.137E+01 0.618E-05 0.289E-03 0.654E-03
0.320E+01 -.145E+02 0.509E+03 -.343E+01 0.172E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.572E-04 0.212E-03 0.233E-04
0.901E+01 0.626E+00 -.105E+03 -.853E+01 -.142E+01 0.104E+03 0.206E-01 0.471E+00 0.117E+01 -.760E-04 0.371E-04 -.364E-03
0.665E+01 -.218E+01 0.374E+03 -.659E+01 0.217E+01 -.374E+03 -.725E-01 -.229E-01 0.388E+00 -.366E-04 0.771E-04 0.451E-03
0.671E+01 0.256E+02 -.270E+03 -.591E+01 -.238E+02 0.271E+03 -.843E+00 -.177E+01 -.152E+01 0.659E-04 -.996E-05 -.724E-04
-.392E+01 -.160E+01 0.819E+02 0.399E+01 0.113E+01 -.824E+02 -.403E-01 0.418E+00 0.259E+00 0.555E-04 -.104E-03 -.265E-03
-.658E+01 0.636E+01 0.227E+03 0.657E+01 -.608E+01 -.228E+03 0.823E-01 -.306E+00 0.257E+00 -.471E-05 -.983E-05 0.199E-03
-.482E+02 0.861E+02 -.495E+03 0.451E+02 -.825E+02 0.493E+03 0.310E+01 -.362E+01 0.259E+01 -.242E-04 -.147E-03 0.204E-03
-.594E+01 -.430E+01 0.511E+03 0.555E+01 0.710E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 0.322E-05 -.784E-04 0.218E-03
0.168E+01 -.166E+02 -.636E+02 -.235E+01 0.179E+02 0.631E+02 0.400E+00 -.384E+00 0.234E+00 0.835E-04 0.289E-04 -.470E-03
-.129E+01 0.716E+00 0.381E+03 0.133E+01 -.680E+00 -.381E+03 -.186E-01 0.279E-01 -.322E+00 0.543E-04 -.914E-04 0.448E-03
-.127E+02 -.242E+02 -.227E+03 0.154E+02 0.238E+02 0.226E+03 -.265E+01 0.456E+00 0.167E+01 0.451E-04 0.229E-04 -.188E-03
-.256E+01 -.861E+01 0.750E+02 0.238E+01 0.761E+01 -.747E+02 0.122E+00 0.917E+00 -.189E+00 0.233E-04 0.723E-04 -.171E-03
-.826E-01 0.449E+01 0.232E+03 0.463E+00 -.427E+01 -.233E+03 -.313E+00 -.201E+00 0.253E+00 -.641E-05 0.180E-04 0.228E-03
-.395E+02 -.759E+02 -.479E+03 0.352E+02 0.773E+02 0.482E+03 0.423E+01 -.148E+01 -.322E+01 -.643E-04 0.183E-03 0.624E-03
-.669E+01 -.681E+01 0.512E+03 0.616E+01 0.960E+01 -.514E+03 0.570E+00 -.280E+01 0.160E+01 -.589E-05 0.198E-03 0.123E-03
-.353E+01 0.462E+01 -.103E+03 0.241E+01 -.611E+01 0.101E+03 0.149E+01 0.839E+00 0.248E+01 0.562E-04 -.351E-04 -.363E-03
-.268E+01 -.643E+01 0.385E+03 0.247E+01 0.607E+01 -.385E+03 0.211E+00 0.371E+00 -.537E-01 0.510E-04 0.101E-03 0.439E-03
-.233E+02 0.125E+02 -.280E+03 0.210E+02 -.136E+02 0.279E+03 0.233E+01 0.116E+01 0.883E+00 -.454E-04 -.270E-04 -.113E-03
-.270E+02 0.222E+02 -.556E+03 0.307E+02 -.218E+02 0.554E+03 -.362E+01 -.515E+00 0.239E+01 0.476E-04 0.194E-03 0.648E-03
-.285E+01 0.716E+02 -.572E+03 0.654E+00 -.701E+02 0.569E+03 0.223E+01 -.152E+01 0.268E+01 -.997E-04 -.889E-04 0.729E-03
0.207E+02 -.180E+02 -.561E+03 -.174E+02 0.185E+02 0.560E+03 -.358E+01 -.362E+00 0.104E+01 -.584E-04 0.232E-03 0.106E-02
0.767E+02 -.484E+02 0.903E+03 -.965E+02 0.415E+02 -.928E+03 0.198E+02 0.691E+01 0.257E+02 0.896E-05 -.265E-03 -.284E-03
0.509E+02 -.241E+02 -.116E+03 -.613E+02 0.362E+02 0.129E+03 0.103E+02 -.122E+02 -.126E+02 -.243E-03 -.217E-03 -.497E-03
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.708E+01 -.458E+03 0.240E+02 0.172E+01 -.227E+00 -.623E-05 -.886E-04 0.568E-03
0.900E+02 0.979E+02 -.341E+03 -.990E+02 -.108E+03 0.322E+03 0.899E+01 0.999E+01 0.188E+02 -.753E-04 -.440E-03 0.165E-03
-.378E+02 0.794E+02 0.863E+03 0.312E+02 -.108E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.248E-04 -.117E-03 -.420E-03
-.619E+02 -.291E+02 0.700E+02 0.803E+02 0.387E+02 -.790E+02 -.184E+02 -.978E+01 0.896E+01 -.177E-03 -.166E-03 -.578E-03
-.857E+02 0.648E+01 0.448E+03 0.107E+03 -.905E+01 -.447E+03 -.211E+02 0.250E+01 -.475E-01 0.640E-05 -.119E-03 0.629E-03
0.370E+02 -.278E+02 -.617E+03 -.301E+02 0.147E+02 0.632E+03 -.700E+01 0.132E+02 -.154E+02 -.928E-05 0.286E-03 0.583E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.713E+03 0.369E+01 0.230E+02 0.439E+01 -.488E-04 -.134E-04 0.611E-03
0.649E+02 -.107E+02 -.906E+02 -.788E+02 0.785E+01 0.750E+02 0.134E+02 0.214E+01 0.168E+02 0.218E-03 0.138E-04 -.845E-03
0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.441E+01 -.116E-03 -.142E-03 0.545E-03
0.475E+02 -.928E+02 -.328E+03 -.525E+02 0.110E+03 0.344E+03 0.502E+01 -.175E+02 -.162E+02 -.202E-03 -.402E-04 -.518E-03
-.212E+02 0.978E+02 0.159E+03 0.280E+02 -.120E+03 -.150E+03 -.681E+01 0.217E+02 -.896E+01 0.814E-05 -.850E-04 -.150E-03
0.779E+02 0.875E+02 -.861E+03 -.811E+02 -.709E+02 0.891E+03 0.317E+01 -.166E+02 -.304E+02 0.265E-03 -.454E-03 0.633E-03
-.257E+02 -.453E+02 0.303E+03 0.322E+02 0.585E+02 -.314E+03 -.654E+01 -.131E+02 0.107E+02 -.631E-04 -.191E-03 0.751E-04
-.568E+02 0.109E+03 -.954E+03 0.601E+02 -.116E+03 0.976E+03 -.326E+01 0.697E+01 -.226E+02 -.571E-04 0.146E-03 0.636E-03
0.900E+02 -.466E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.205E+02 0.172E-03 -.359E-03 0.606E-04
0.719E+02 -.457E+02 -.697E+02 -.872E+02 0.549E+02 0.790E+02 0.151E+02 -.902E+01 -.976E+01 -.986E-04 0.195E-03 -.540E-03
0.103E+03 -.256E+00 0.455E+03 -.127E+03 -.121E+01 -.455E+03 0.241E+02 0.151E+01 -.421E+00 0.233E-04 0.120E-03 0.619E-03
-.663E+02 -.156E+02 -.450E+03 0.845E+02 0.457E+01 0.439E+03 -.183E+02 0.110E+02 0.108E+02 0.525E-04 0.490E-03 0.234E-03
-.457E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.990E-04 0.369E-03 -.563E-03
-.519E+02 -.409E+02 0.587E+02 0.664E+02 0.514E+02 -.696E+02 -.146E+02 -.104E+02 0.108E+02 -.142E-03 0.183E-03 -.298E-03
-.892E+02 0.392E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.171E+01 -.169E+00 -.559E-05 0.526E-04 0.658E-03
-.623E+02 0.769E+02 -.698E+03 0.828E+02 -.845E+02 0.715E+03 -.205E+02 0.767E+01 -.169E+02 -.304E-04 -.177E-03 0.468E-03
0.994E+01 0.949E+02 0.694E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.250E+01 -.596E-04 0.288E-03 0.563E-03
0.495E+02 0.310E+02 -.144E+03 -.616E+02 -.343E+02 0.126E+03 0.123E+02 0.323E+01 0.173E+02 0.117E-03 0.504E-04 -.406E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.374E+01 -.155E-03 0.111E-03 0.459E-03
0.571E+02 0.192E+02 -.403E+03 -.686E+02 -.186E+02 0.420E+03 0.115E+02 -.660E+00 -.162E+02 -.904E-04 0.742E-04 -.328E-03
-.355E+02 0.764E+02 0.131E+03 0.449E+02 -.955E+02 -.117E+03 -.934E+01 0.191E+02 -.132E+02 0.304E-04 0.119E-03 -.155E-03
-.413E+02 -.395E+02 0.345E+03 0.522E+02 0.500E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.218E-04 0.486E-04 0.236E-03
-.104E+03 -.610E+02 -.952E+03 0.114E+03 0.682E+02 0.976E+03 -.103E+02 -.732E+01 -.245E+02 0.592E-04 0.288E-03 0.141E-02
0.684E+02 -.481E+02 0.909E+03 -.898E+02 0.414E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.726E-04 -.240E-03 -.163E-03
0.534E+02 -.167E+02 -.116E+03 -.665E+02 0.305E+02 0.130E+03 0.132E+02 -.138E+02 -.144E+02 0.264E-03 -.257E-03 -.637E-03
0.599E+02 0.410E+02 0.545E+03 -.761E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.122E+02 0.853E-04 -.810E-04 0.686E-03
-.227E+02 0.110E+03 -.350E+03 0.127E+02 -.124E+03 0.331E+03 0.100E+02 0.144E+02 0.188E+02 0.256E-03 -.326E-03 -.970E-04
-.578E+02 0.822E+02 0.856E+03 0.545E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.300E-03 -.170E-03 -.290E-03
-.787E+02 -.456E+02 0.118E+03 0.967E+02 0.570E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.464E-04 -.152E-03 -.544E-03
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.124E+02 -.156E+02 0.579E-05 -.127E-03 0.440E-03
-.833E+02 -.105E+03 -.495E+03 0.932E+02 0.128E+03 0.489E+03 -.994E+01 -.235E+02 0.607E+01 -.170E-03 -.388E-04 0.346E-03
0.677E-01 0.701E+02 0.696E+03 0.359E+00 -.869E+02 -.700E+03 -.381E+00 0.168E+02 0.369E+01 0.708E-04 -.117E-03 0.539E-03
0.607E+01 0.627E+02 -.127E+03 -.104E+02 -.790E+02 0.113E+03 0.540E+01 0.160E+02 0.124E+02 -.239E-03 -.189E-03 -.311E-03
0.542E+01 -.823E+02 0.643E+03 -.824E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.486E+01 0.504E-04 -.198E-03 0.653E-03
-.939E+01 -.144E+03 -.316E+03 0.192E+01 0.165E+03 0.330E+03 0.748E+01 -.211E+02 -.137E+02 0.270E-03 0.484E-04 -.491E-03
-.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.265E-04 -.495E-04 -.133E-04
0.117E+02 0.212E+03 -.908E+03 -.174E+02 -.236E+03 0.924E+03 0.575E+01 0.242E+02 -.156E+02 -.149E-03 -.357E-03 0.759E-03
-.144E+02 -.615E+02 0.291E+03 0.178E+02 0.778E+02 -.300E+03 -.332E+01 -.163E+02 0.908E+01 0.733E-04 -.134E-03 0.887E-04
0.766E+02 0.115E+03 -.100E+04 -.898E+02 -.118E+03 0.103E+04 0.131E+02 0.222E+01 -.300E+02 0.143E-03 -.473E-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 -.377E-04 -.375E-03 0.116E-03
0.472E+02 -.595E+02 -.110E+03 -.583E+02 0.717E+02 0.125E+03 0.109E+02 -.121E+02 -.153E+02 0.221E-03 0.245E-03 -.653E-03
0.623E+02 0.448E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.670E-04 0.857E-04 0.775E-03
-.345E+02 0.290E+01 -.494E+03 0.385E+02 -.181E+02 0.483E+03 -.400E+01 0.152E+02 0.108E+02 -.149E-03 0.348E-03 0.475E-03
-.555E+02 0.822E+02 0.856E+03 0.511E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.183E-03 0.385E-03 -.354E-03
-.600E+02 -.361E+02 0.812E+02 0.751E+02 0.481E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.525E-05 0.142E-03 -.215E-03
-.509E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.317E-04 0.122E-03 0.493E-03
-.107E+03 0.590E+02 -.650E+03 0.126E+03 -.669E+02 0.658E+03 -.182E+02 0.796E+01 -.773E+01 -.146E-03 -.247E-03 0.106E-03
0.457E+01 0.491E+02 0.702E+03 -.463E+01 -.641E+02 -.706E+03 0.117E+00 0.150E+02 0.391E+01 0.837E-04 0.332E-03 0.432E-03
0.425E+02 0.626E+02 -.178E+03 -.561E+02 -.771E+02 0.162E+03 0.130E+02 0.150E+02 0.172E+02 -.210E-04 0.241E-03 -.500E-03
0.110E+01 -.922E+02 0.655E+03 -.327E+01 0.113E+03 -.651E+03 0.213E+01 -.205E+02 -.387E+01 0.758E-04 0.140E-03 0.519E-03
0.252E+02 0.179E+02 -.388E+03 -.356E+02 -.115E+02 0.401E+03 0.104E+02 -.642E+01 -.122E+02 0.124E-03 -.422E-04 -.286E-03
-.363E+02 0.226E+02 0.128E+03 0.460E+02 -.300E+02 -.113E+03 -.977E+01 0.743E+01 -.144E+02 -.728E-04 0.115E-03 -.241E-04
0.352E+02 -.870E+02 -.616E+03 -.446E+02 0.848E+02 0.591E+03 0.951E+01 0.218E+01 0.243E+02 0.105E-03 0.578E-03 0.122E-02
-.229E+02 -.528E+02 0.302E+03 0.285E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.496E-04 0.961E-04 0.255E-03
0.934E+02 -.140E+03 -.855E+03 -.104E+03 0.152E+03 0.872E+03 0.108E+02 -.126E+02 -.163E+02 -.167E-03 0.574E-03 0.156E-02
0.335E+01 0.101E+03 -.961E+03 -.484E+00 -.107E+03 0.981E+03 -.272E+01 0.595E+01 -.204E+02 -.967E-04 0.361E-04 0.154E-02
0.550E+01 0.983E+01 -.480E+03 -.274E+02 0.121E+02 0.473E+03 0.218E+02 -.220E+02 0.757E+01 0.220E-03 -.327E-03 0.462E-03
-.767E+02 -.162E+03 -.949E+03 0.102E+03 0.154E+03 0.977E+03 -.257E+02 0.770E+01 -.278E+02 -.355E-03 -.303E-03 0.812E-03
-.921E+02 0.849E+01 -.924E+03 0.114E+03 0.224E+02 0.934E+03 -.220E+02 -.309E+02 -.996E+01 -.865E-04 0.231E-03 0.170E-02
0.955E+02 -.158E+03 -.732E+03 -.105E+03 0.185E+03 0.710E+03 0.950E+01 -.273E+02 0.220E+02 0.990E-04 0.348E-03 0.131E-02
-.471E+02 -.752E+01 -.929E+03 0.219E+02 0.906E+01 0.957E+03 0.252E+02 -.131E+01 -.274E+02 -.176E-03 0.227E-03 0.148E-02
0.129E+03 -.112E+03 -.733E+03 -.161E+03 0.128E+03 0.763E+03 0.314E+02 -.157E+02 -.300E+02 -.675E-03 0.335E-03 0.129E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.240E-04 -.794E-04 -.506E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.379E-05 -.261E-04 -.128E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 -.485E-05 -.392E-04 -.248E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.190E-04 0.633E-04 -.214E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.592E-05 -.499E-04 -.315E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.153E-04 -.502E-04 -.619E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.221E-04 -.320E-04 -.578E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.180E-04 0.709E-04 -.142E-03
-.335E+02 0.378E+02 -.266E+02 0.393E+02 -.408E+02 0.222E+02 -.577E+01 0.289E+01 0.441E+01 0.391E-04 -.642E-04 -.209E-04
0.446E+02 0.551E+02 -.971E+02 -.504E+02 -.598E+02 0.938E+02 0.579E+01 0.469E+01 0.325E+01 -.204E-04 -.108E-03 0.374E-04
0.459E+02 -.771E+02 -.147E+03 -.508E+02 0.838E+02 0.146E+03 0.487E+01 -.675E+01 0.403E+00 -.103E-03 -.338E-04 0.144E-03
-.241E+02 0.749E+02 -.163E+03 0.265E+02 -.826E+02 0.164E+03 -.237E+01 0.776E+01 -.524E+00 0.447E-04 0.694E-05 0.264E-03
0.362E+02 0.151E+01 -.195E+03 -.408E+02 -.454E+01 0.202E+03 0.475E+01 0.302E+01 -.607E+01 0.144E-05 0.369E-04 0.317E-03
-.919E+02 -.336E+01 -.157E+03 0.100E+03 0.387E+01 0.158E+03 -.820E+01 -.403E+00 -.885E+00 -.690E-04 0.527E-04 0.182E-03
-.542E+02 0.155E+02 -.140E+03 0.614E+02 -.187E+02 0.142E+03 -.727E+01 0.331E+01 -.163E+01 -.137E-03 0.538E-04 0.157E-03
0.281E+02 -.280E+02 -.706E+02 -.289E+02 0.281E+02 0.639E+02 0.723E+00 -.134E-01 0.761E+01 -.837E-04 0.766E-04 0.320E-03
-----------------------------------------------------------------------------------------------
-.133E+03 -.314E+02 0.101E+03 0.348E-12 0.423E-12 0.142E-11 0.133E+03 0.315E+02 -.101E+03 -.609E-03 0.981E-03 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.032787 0.092139 0.023400
3.63426 1.19171 7.19257 -0.079465 -0.056179 -0.098342
2.93177 0.84732 14.24777 -0.026964 -0.010448 -0.047119
0.97123 3.85722 3.50329 -0.011198 -0.027260 -0.043895
0.90298 3.70573 10.83359 -0.037917 0.526115 -0.561700
3.41744 3.59745 5.35298 -0.004771 0.011482 -0.099823
3.35962 3.36703 12.56253 -0.072983 -0.027972 0.046028
1.24822 6.13428 8.94548 -0.102279 -0.187760 0.216177
3.69168 6.06675 7.18110 -0.040571 0.005269 0.019842
3.27735 5.74217 14.50946 0.064605 -0.029709 0.020718
1.09875 8.71490 3.43082 -0.001765 -0.012492 -0.058922
0.85291 8.51974 10.85694 0.504668 -0.327542 0.013905
3.49687 8.47842 5.34982 -0.014292 -0.035801 -0.104203
3.38040 8.15132 12.63891 -0.044191 0.035265 0.027203
6.08082 1.67149 9.05690 0.021113 -0.051766 -0.240666
8.46497 0.94761 7.21716 0.067929 -0.031759 -0.135889
7.92866 1.19501 14.45251 0.061263 0.013740 0.031750
5.80672 3.57953 3.47663 0.043257 -0.015081 -0.032296
5.83939 4.12208 10.79654 -0.266956 0.865324 -0.244278
8.24510 3.37049 5.37307 0.017441 0.062940 -0.103347
8.16662 3.44700 12.55452 0.028086 0.005649 0.012017
6.15272 6.59847 9.01979 -0.057843 -0.085803 0.088920
8.52731 5.87548 7.14392 0.067448 0.015630 0.003632
8.00135 6.39381 15.22422 0.007698 -0.065383 -0.053769
5.87792 8.45681 3.45466 0.041638 -0.007289 -0.022431
5.74215 8.99612 10.84903 0.375083 -0.648383 0.573828
8.34349 8.26946 5.30158 -0.000489 0.010504 -0.126591
8.20015 8.35036 12.75787 0.053414 0.046615 -0.044402
9.41543 3.77417 15.24756 0.030337 -0.089982 0.013654
5.27798 2.07343 15.18425 0.032756 -0.019035 -0.059067
5.60698 4.94260 16.26706 -0.281900 0.169621 -0.239050
0.68906 0.15158 2.41805 -0.010593 -0.018816 0.027216
0.78567 0.28331 10.26951 -0.090320 -0.040585 0.040511
2.92915 2.34931 6.28508 0.005838 0.002173 0.045326
2.92498 1.81193 12.92416 -0.047417 -0.011020 -0.034358
1.49618 2.62137 2.51760 0.004290 0.040400 0.017719
1.51343 2.69829 9.71899 -0.027034 -0.165198 -0.062804
4.06631 4.77389 6.27283 0.022531 -0.067015 -0.000319
3.50215 4.24212 13.93849 -0.029572 0.073741 -0.011478
4.52441 3.01355 4.30959 0.028348 -0.022419 0.021926
4.36128 3.65678 11.25752 -0.457403 -0.656213 1.163981
2.16173 4.24702 4.55125 -0.035278 0.020056 0.028965
1.92870 3.96655 12.03003 0.017203 -0.004216 -0.024721
2.59657 0.68791 8.34404 0.015402 -0.004365 -0.001228
1.45336 0.69387 14.91482 0.015036 -0.021084 -0.024235
0.12807 1.41329 7.87155 -0.026098 0.024228 -0.005158
8.72425 2.25857 15.43461 -0.025828 0.024774 -0.022495
0.48642 5.07362 2.56712 -0.004566 -0.019006 0.031405
0.68239 5.13945 10.10047 -0.279205 0.152199 -0.454358
2.99592 7.23511 6.28094 -0.013174 0.044999 0.001421
3.77954 6.71427 13.28197 -0.066357 -0.053108 -0.027735
1.60715 7.43449 2.49554 0.003098 0.004869 0.029000
1.39514 7.58721 9.65202 -0.058583 0.122734 -0.029298
4.10124 9.67208 6.28252 0.020810 -0.020233 0.034686
3.65910 9.20072 13.84733 -0.042158 0.015429 -0.021042
4.63566 7.89038 4.34491 0.009604 0.003424 0.041425
4.27747 8.48321 11.32740 0.208318 -0.072898 -0.053251
2.26703 9.11407 4.49902 -0.012223 0.024969 0.042839
1.82761 8.36415 12.16489 0.018005 -0.032914 0.016366
2.69151 5.62938 8.39388 0.064207 0.017290 -0.061559
0.27148 6.26216 7.65740 -0.013773 0.058620 -0.074569
9.01535 5.24504 15.91955 0.028613 -0.065139 0.015172
5.42859 9.62889 2.44543 0.011778 -0.014168 0.020243
5.59987 0.78541 10.34024 0.070882 -0.058094 0.254996
7.95691 1.90265 6.00586 -0.025872 0.018636 0.051516
7.65202 1.96407 13.02963 0.002292 0.009999 0.010014
6.33020 2.31104 2.53359 -0.014660 0.026547 0.015231
6.41125 3.16724 9.60722 0.081376 -0.049028 0.209326
8.55761 4.33848 6.64003 -0.013050 -0.085452 -0.023804
8.99806 4.17897 13.72272 0.044562 0.021825 0.013562
9.49345 3.21236 4.35201 0.045557 -0.033316 0.012044
9.21417 3.18482 11.40914 1.101317 -0.317425 -1.745157
6.97112 3.95283 4.55476 -0.037943 0.012759 0.024241
6.87383 4.24881 12.04969 0.006225 0.004590 0.005358
7.38561 0.95345 8.42688 -0.094912 0.027683 0.093092
6.50326 0.94996 15.23923 0.077483 -0.111066 -0.031463
4.94423 1.81539 7.91366 0.082893 0.017667 0.100103
3.82372 1.43924 15.49593 -0.062951 0.036554 0.017767
5.39188 4.76836 2.47371 -0.006580 -0.006111 -0.000832
5.71996 5.64559 10.25988 -0.202454 0.058057 -0.329279
8.04192 6.78240 5.88734 -0.033640 0.036844 0.013371
8.21837 7.01116 13.70738 0.052454 0.005482 -0.070820
6.37031 7.17392 2.51569 0.011692 0.021334 0.021251
6.31022 8.09821 9.62411 -0.005521 0.131614 -0.032094
8.65981 9.20799 6.59356 0.012283 -0.017252 0.033141
8.64215 9.54470 13.90914 0.008935 0.004597 -0.017238
9.59077 8.13619 4.28109 0.057448 -0.027942 0.029376
9.11864 8.07752 11.38299 -0.668626 0.501498 1.612404
7.07350 8.86620 4.48648 -0.047458 0.039149 0.009723
6.75158 8.83565 12.16354 0.009218 -0.021581 0.005091
7.55532 6.06459 8.42570 -0.028383 -0.006126 0.008549
6.58733 5.58875 15.13724 0.101251 -0.057497 -0.195687
5.06044 6.64361 7.82687 0.015965 0.023189 -0.033301
4.17561 5.69989 15.90929 0.262092 -0.109158 0.155381
5.51361 3.31949 16.17625 0.148261 -0.023895 -0.057925
5.26656 2.57003 13.61114 -0.062840 -0.062407 -0.119690
8.07280 7.56883 16.35885 -0.042475 -0.066248 0.016799
1.19443 3.55892 15.76052 0.013715 -0.009036 -0.014800
1.79219 6.32029 14.84782 0.050938 -0.017359 -0.022420
6.20686 5.18385 17.77903 -0.137216 0.219265 -0.077923
3.92295 6.44359 18.55894 -0.221939 0.168854 -0.329451
0.99677 1.09538 2.51430 0.003657 -0.015532 -0.015101
1.93781 2.90544 1.70088 0.007867 -0.015535 -0.007737
0.92650 5.96792 2.56807 0.010637 0.011160 -0.013364
2.03831 7.68318 1.66149 0.000880 -0.016683 0.000635
5.76374 0.82128 2.53251 0.003549 -0.014851 -0.029647
6.70644 2.57656 1.67841 0.000180 -0.011906 -0.000049
5.76637 5.69054 2.53888 0.013832 0.018161 -0.013388
6.75992 7.42664 1.66255 0.003927 -0.020134 0.001254
6.00333 2.19577 13.07855 -0.001329 -0.026115 -0.037509
0.77006 0.13044 14.50118 -0.020621 -0.008379 0.002298
7.49566 8.34563 16.28082 -0.023809 0.001501 -0.018006
1.45823 2.61633 15.80939 -0.004272 0.024316 -0.003801
1.25195 5.94542 15.56577 0.133165 -0.016257 0.134139
7.17691 5.22726 17.85024 -0.055388 0.098776 0.039415
4.79893 6.04288 18.72785 -0.139630 0.127615 0.028516
3.86308 6.43031 17.56726 -0.122405 0.084559 0.877010
-----------------------------------------------------------------------------------
total drift: 0.028304 0.075547 -0.000852
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.8552043935 eV
energy without entropy= -846.8668002592 energy(sigma->0) = -846.85906968
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
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 0.962 0.488 2.071
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.980 0.511 2.113
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.947 0.471 2.038
25 0.629 0.982 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.957 0.474 2.055
30 0.630 0.986 0.503 2.119
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 1.236 3.002 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.004 0.005 4.240
47 1.236 2.959 0.006 4.200
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.985 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 2.990 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.232 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 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 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
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 2.972 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.977 0.005 4.211
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
87 1.229 3.009 0.004 4.242
88 1.239 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.229 2.979 0.004 4.213
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 2.969 0.006 4.210
95 1.234 2.999 0.005 4.238
96 1.245 2.986 0.010 4.241
97 1.243 2.957 0.011 4.210
98 1.245 2.958 0.011 4.214
99 1.241 2.966 0.010 4.217
100 1.240 2.965 0.010 4.215
101 1.249 2.932 0.015 4.195
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.157
116 0.154 0.006 0.000 0.161
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.12 239.34 16.13 363.59
total amount of memory used by VASP MPI-rank0 426150. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12084. 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): 1072.852
User time (sec): 885.495
System time (sec): 187.357
Elapsed time (sec): 1073.659
Maximum memory used (kb): 943468.
Average memory used (kb): N/A
Minor page faults: 304103
Major page faults: 0
Voluntary context switches: 22889