iterations/neb0_image03_iter73_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 23:43:06
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 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.347 0.837 0.539- 57 1.62 55 1.62 51 1.62 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.839 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.655 0.649- 92 1.63 97 1.64 82 1.65 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.212 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.575 0.509 0.692- 92 1.63 95 1.63 94 1.64 100 1.65
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 0.659- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.387 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.856 0.519- 14 1.63 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.926 0.537 0.680- 29 1.66 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.203 0.556- 17 1.64 21 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 0.925 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.391 0.149 0.661- 30 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.846 0.720 0.585- 28 1.64 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.980 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.906 0.519- 28 1.64 26 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.678 0.571 0.644- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 31 1.64 10 1.66
95 0.569 0.341 0.689- 30 1.61 31 1.63
96 0.538 0.261 0.580- 110 0.98 30 1.65
97 0.827 0.774 0.698- 112 0.97 24 1.64
98 0.124 0.365 0.672- 113 0.98 29 1.62
99 0.186 0.649 0.635- 114 0.97 10 1.63
100 0.634 0.542 0.757- 115 0.97 31 1.65
101 0.400 0.655 0.795- 117 0.97 116 0.98
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.224 0.558- 96 0.98
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.135 0.610 0.667- 99 0.97
115 0.733 0.542 0.761- 100 0.97
116 0.495 0.626 0.801- 101 0.98
117 0.395 0.658 0.754- 101 0.97
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.299861420 0.087175220 0.607816880
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344263910 0.344944270 0.536069510
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337139950 0.589726620 0.619084370
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346601460 0.836513660 0.539330140
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814164680 0.123039960 0.617030000
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838648350 0.354571620 0.536035080
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.822332960 0.654780470 0.649157000
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842132120 0.857759890 0.544447220
0.967030030 0.386999450 0.650850590
0.541846130 0.212392840 0.647528580
0.575314320 0.508569270 0.692333940
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.297970550 0.185473520 0.551105590
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358461660 0.435927370 0.594601630
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.198004400 0.407266380 0.513293830
0.266469850 0.070596270 0.356161400
0.148269450 0.070642760 0.636278330
0.013143400 0.145037230 0.335993460
0.894876290 0.232342100 0.659014240
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387430810 0.688667490 0.566457430
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374524920 0.944359390 0.590881950
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187186740 0.856465110 0.519254360
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925762140 0.537288530 0.679769560
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785352770 0.202577550 0.556486850
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924960620 0.429167590 0.585741940
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705603060 0.436279770 0.514390820
0.757940430 0.097847130 0.359697430
0.667540290 0.096418090 0.650218400
0.507396410 0.186302410 0.337791170
0.391422720 0.149212960 0.661103200
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.846027940 0.719830110 0.584695730
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.887163300 0.980037070 0.593656600
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692910060 0.906474660 0.519205290
0.775356140 0.622372230 0.359647080
0.678182350 0.570504590 0.643656510
0.519321740 0.681792840 0.334086530
0.429713750 0.585755580 0.678613590
0.569492540 0.341074940 0.689412970
0.538340060 0.260729610 0.579856100
0.826987470 0.774477250 0.698121420
0.123512600 0.365101760 0.672387580
0.185534320 0.649035010 0.634716870
0.633717600 0.541979210 0.756757270
0.399547150 0.654761410 0.794851210
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
0.615803750 0.224277820 0.557574670
0.077626450 0.012906010 0.618869330
0.769568390 0.855562860 0.694707000
0.150108080 0.268424950 0.674670280
0.135143070 0.609565770 0.666648110
0.733197210 0.541810530 0.760834890
0.494917120 0.626105570 0.801256010
0.394938860 0.657982360 0.753682500
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
0.29986142 0.08717522 0.60781688
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34426391 0.34494427 0.53606951
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33713995 0.58972662 0.61908437
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34660146 0.83651366 0.53933014
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81416468 0.12303996 0.61703000
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83864835 0.35457162 0.53603508
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82233296 0.65478047 0.64915700
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84213212 0.85775989 0.54444722
0.96703003 0.38699945 0.65085059
0.54184613 0.21239284 0.64752858
0.57531432 0.50856927 0.69233394
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29797055 0.18547352 0.55110559
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35846166 0.43592737 0.59460163
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19800440 0.40726638 0.51329383
0.26646985 0.07059627 0.35616140
0.14826945 0.07064276 0.63627833
0.01314340 0.14503723 0.33599346
0.89487629 0.23234210 0.65901424
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38743081 0.68866749 0.56645743
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37452492 0.94435939 0.59088195
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18718674 0.85646511 0.51925436
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92576214 0.53728853 0.67976956
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78535277 0.20257755 0.55648685
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92496062 0.42916759 0.58574194
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70560306 0.43627977 0.51439082
0.75794043 0.09784713 0.35969743
0.66754029 0.09641809 0.65021840
0.50739641 0.18630241 0.33779117
0.39142272 0.14921296 0.66110320
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84602794 0.71983011 0.58469573
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88716330 0.98003707 0.59365660
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69291006 0.90647466 0.51920529
0.77535614 0.62237223 0.35964708
0.67818235 0.57050459 0.64365651
0.51932174 0.68179284 0.33408653
0.42971375 0.58575558 0.67861359
0.56949254 0.34107494 0.68941297
0.53834006 0.26072961 0.57985610
0.82698747 0.77447725 0.69812142
0.12351260 0.36510176 0.67238758
0.18553432 0.64903501 0.63471687
0.63371760 0.54197921 0.75675727
0.39954715 0.65476141 0.79485121
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
0.61580375 0.22427782 0.55757467
0.07762645 0.01290601 0.61886933
0.76956839 0.85556286 0.69470700
0.15010808 0.26842495 0.67467028
0.13514307 0.60956577 0.66664811
0.73319721 0.54181053 0.76083489
0.49491712 0.62610557 0.80125601
0.39493886 0.65798236 0.75368250
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92194563 0.84946324 14.23973936
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35461770 3.36124735 12.55886494
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28519956 5.74648490 14.50371051
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37739554 8.15125679 12.63525393
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93348117 1.19894074 14.45558139
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17205789 3.45505933 12.55805832
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.01307551 6.38039043 15.20824247
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20600486 8.35828685 12.75513525
9.42305006 3.77104648 15.24791935
5.27992208 2.06962380 15.17009236
5.60604683 4.95566171 16.21977800
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90352039 1.80731333 12.91112541
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49296512 4.24781579 13.93013672
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92941824 3.96853393 12.02528360
2.59656749 0.68791265 8.34403531
1.44478497 0.68836566 14.90652511
0.12807350 1.41328918 7.87154726
8.71996093 2.26401577 15.43917473
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77524979 6.71059640 13.27078340
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.64949067 9.20214009 13.84299324
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82400749 8.34567010 12.16492498
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02092254 5.23551137 15.92542373
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65272870 1.97398047 13.03719585
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01311227 4.18194633 13.72257473
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87562201 4.25124969 12.05098353
7.38561409 0.95345375 8.42687629
6.50472620 0.93952872 15.23310861
4.94423299 1.81539030 7.91366344
3.81414824 1.45397883 15.48811422
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24396698 7.01425494 13.69806446
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64480309 9.54979482 13.90799685
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75193736 8.83297916 12.16377539
7.55531834 6.06459417 8.42569670
6.60842584 5.55917929 15.07937875
5.06043722 6.64360761 7.82687232
4.18726829 5.70778981 15.89834203
5.54931755 3.32354336 16.15134645
5.24575781 2.54063275 13.58468316
8.05843054 7.54675416 16.35536523
1.20354630 3.55766838 15.75248106
1.80790579 6.32440483 14.86994372
6.17514708 5.28121886 17.72906716
3.89331528 6.38020470 18.62151980
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
6.00058880 2.18543485 13.06268094
0.75641697 0.12576029 14.49867263
7.49892065 8.33687829 16.27537329
1.46270117 2.61561861 15.80595943
1.31687732 5.93980392 15.61801859
7.14450824 5.27957518 17.82459634
4.82263079 6.10097303 18.77156940
3.84841063 6.41159067 17.65703243
--------------------------------------------------------------------------------------------------------
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) : 0.4236854E+04 (-0.2386810E+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 = 46253.88659225
-Hartree energ DENC = -76356.38585383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19441524
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01758736
eigenvalues EBANDS = -1933.91831848
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.85433895 eV
energy without entropy = 4236.83675158 energy(sigma->0) = 4236.84847649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4668220E+04 (-0.4568407E+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 = 46253.88659225
-Hartree energ DENC = -76356.38585383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19441524
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02279005
eigenvalues EBANDS = -6602.14394927
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.36608916 eV
energy without entropy = -431.38887921 energy(sigma->0) = -431.37368584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118964E+03 (-0.5097064E+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 = 46253.88659225
-Hartree energ DENC = -76356.38585383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19441524
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01282530
eigenvalues EBANDS = -7114.03041420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.26251883 eV
energy without entropy = -943.27534414 energy(sigma->0) = -943.26679394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215367E+02 (-0.1210851E+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 = 46253.88659225
-Hartree energ DENC = -76356.38585383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19441524
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01266885
eigenvalues EBANDS = -7126.18392577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.41618686 eV
energy without entropy = -955.42885571 energy(sigma->0) = -955.42040981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3990749E+00 (-0.3985522E+00)
number of electron 559.9999799 magnetization
augmentation part 51.8876936 magnetization
Broyden mixing:
rms(total) = 0.81268E+01 rms(broyden)= 0.81212E+01
rms(prec ) = 0.84381E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -76356.38585383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.19441524
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01263086
eigenvalues EBANDS = -7126.58296266
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.81526174 eV
energy without entropy = -955.82789260 energy(sigma->0) = -955.81947203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080238E+03 (-0.4702653E+02)
number of electron 559.9999840 magnetization
augmentation part 42.2526278 magnetization
Broyden mixing:
rms(total) = 0.37653E+01 rms(broyden)= 0.37630E+01
rms(prec ) = 0.37980E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
1.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -77658.81032374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.11623778
PAW double counting = 45929.09229731 -45532.46315797
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5776.34190631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.79149388 eV
energy without entropy = -847.80308969 energy(sigma->0) = -847.79535915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4651960E+00 (-0.1448699E+01)
number of electron 559.9999842 magnetization
augmentation part 41.5702094 magnetization
Broyden mixing:
rms(total) = 0.14616E+01 rms(broyden)= 0.14614E+01
rms(prec ) = 0.14896E+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 = 46253.88659225
-Hartree energ DENC = -77866.03207494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.30467670
PAW double counting = 65634.08459527 -65237.13942279
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5580.15943122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.32629789 eV
energy without entropy = -847.33789374 energy(sigma->0) = -847.33016317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3353598E+00 (-0.9688745E-01)
number of electron 559.9999841 magnetization
augmentation part 41.7840834 magnetization
Broyden mixing:
rms(total) = 0.59329E+00 rms(broyden)= 0.59327E+00
rms(prec ) = 0.61056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5568
1.0863 1.0863 2.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -77961.15997062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.25437267
PAW double counting = 75676.55590015 -75279.67123524
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.58536411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.99093806 eV
energy without entropy = -847.00253392 energy(sigma->0) = -846.99480334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4760354E-01 (-0.4066988E-01)
number of electron 559.9999841 magnetization
augmentation part 41.7090299 magnetization
Broyden mixing:
rms(total) = 0.85371E-01 rms(broyden)= 0.85324E-01
rms(prec ) = 0.95990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
2.5212 1.0375 1.0375 1.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78083.58604307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.15869363
PAW double counting = 83518.57950044 -83122.27008520
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.44075942
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94333452 eV
energy without entropy = -846.95493038 energy(sigma->0) = -846.94719980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6816828E-02 (-0.7437673E-02)
number of electron 559.9999841 magnetization
augmentation part 41.6653918 magnetization
Broyden mixing:
rms(total) = 0.59849E-01 rms(broyden)= 0.59819E-01
rms(prec ) = 0.67986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3819
2.5543 1.6563 1.0265 1.0265 0.6459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78106.34543200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71908441
PAW double counting = 83098.71033425 -82702.36486183
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.28463529
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95015134 eV
energy without entropy = -846.96174721 energy(sigma->0) = -846.95401663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6633666E-04 (-0.6846880E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6791429 magnetization
Broyden mixing:
rms(total) = 0.34159E-01 rms(broyden)= 0.34156E-01
rms(prec ) = 0.42900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
2.5063 2.2298 1.0356 1.0356 1.0061 1.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78116.53765709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.81920425
PAW double counting = 82888.84737076 -82492.42123057
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.27326414
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95021768 eV
energy without entropy = -846.96181354 energy(sigma->0) = -846.95408297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1541350E-02 (-0.6935637E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6792605 magnetization
Broyden mixing:
rms(total) = 0.11917E-01 rms(broyden)= 0.11905E-01
rms(prec ) = 0.20986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4998
2.9444 2.5224 1.1451 1.1451 0.9020 0.9197 0.9197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78132.89811912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95986370
PAW double counting = 82567.35095877 -82170.85991762
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.11990387
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95175903 eV
energy without entropy = -846.96335490 energy(sigma->0) = -846.95562432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3790571E-02 (-0.4543575E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6845356 magnetization
Broyden mixing:
rms(total) = 0.13543E-01 rms(broyden)= 0.13537E-01
rms(prec ) = 0.17631E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5017
3.1192 2.5424 1.1316 1.1316 1.1466 1.1466 0.8977 0.8977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78145.25427313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02826805
PAW double counting = 82462.72078365 -82066.17928521
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5310.88640207
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95554960 eV
energy without entropy = -846.96714547 energy(sigma->0) = -846.95941489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4480249E-02 (-0.3025504E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6844490 magnetization
Broyden mixing:
rms(total) = 0.94075E-02 rms(broyden)= 0.93991E-02
rms(prec ) = 0.12213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5785
3.4512 2.4813 2.0390 1.1316 1.1316 0.9032 1.0426 1.0130 1.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78152.40007656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.05173292
PAW double counting = 82512.90437244 -82116.36129896
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5303.77011880
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96002985 eV
energy without entropy = -846.97162572 energy(sigma->0) = -846.96389514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.4629108E-02 (-0.1088452E-03)
number of electron 559.9999841 magnetization
augmentation part 41.6819569 magnetization
Broyden mixing:
rms(total) = 0.33511E-02 rms(broyden)= 0.33451E-02
rms(prec ) = 0.54062E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7029
4.7712 2.7511 2.4945 1.0874 1.0874 1.0710 1.0710 0.9075 0.9075 0.8806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78160.04405575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08637194
PAW double counting = 82600.46340682 -82203.92859286
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.15714821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96465896 eV
energy without entropy = -846.97625482 energy(sigma->0) = -846.96852425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2542818E-02 (-0.4409844E-04)
number of electron 559.9999841 magnetization
augmentation part 41.6808724 magnetization
Broyden mixing:
rms(total) = 0.36421E-02 rms(broyden)= 0.36407E-02
rms(prec ) = 0.43385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7211
5.3316 2.8317 2.4699 1.0531 1.0531 1.2724 1.0114 1.0114 1.0954 0.8657
0.9365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78164.52264946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09108901
PAW double counting = 82627.45708531 -82230.92646542
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.68162032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96720178 eV
energy without entropy = -846.97879764 energy(sigma->0) = -846.97106707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1118636E-02 (-0.2213524E-04)
number of electron 559.9999841 magnetization
augmentation part 41.6808961 magnetization
Broyden mixing:
rms(total) = 0.25831E-02 rms(broyden)= 0.25813E-02
rms(prec ) = 0.30527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7061
5.6116 2.8226 2.4542 1.4638 1.0164 1.0164 1.1554 1.1554 1.0469 1.0469
0.8416 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78165.70629568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08564869
PAW double counting = 82610.95973509 -82214.43000355
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.49276407
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96832041 eV
energy without entropy = -846.97991628 energy(sigma->0) = -846.97218570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6883805E-03 (-0.3222471E-05)
number of electron 559.9999841 magnetization
augmentation part 41.6812181 magnetization
Broyden mixing:
rms(total) = 0.13868E-02 rms(broyden)= 0.13865E-02
rms(prec ) = 0.17661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8495
6.7390 3.1564 2.4949 2.4949 0.9747 0.9747 1.1739 1.1739 0.8772 1.0162
1.0162 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78166.37820621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08244715
PAW double counting = 82600.17211949 -82203.64261238
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.81811595
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96900879 eV
energy without entropy = -846.98060466 energy(sigma->0) = -846.97287408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.5571321E-03 (-0.4209662E-05)
number of electron 559.9999841 magnetization
augmentation part 41.6815195 magnetization
Broyden mixing:
rms(total) = 0.66503E-03 rms(broyden)= 0.66412E-03
rms(prec ) = 0.83403E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8553
7.0827 3.4477 2.6210 2.4868 0.9892 0.9892 1.1895 1.1895 1.0195 1.0195
1.1021 1.1021 0.8681 0.8681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78167.11612619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08032826
PAW double counting = 82594.43404409 -82197.90530100
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.07787019
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96956593 eV
energy without entropy = -846.98116179 energy(sigma->0) = -846.97343121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.1142344E-03 (-0.2966823E-05)
number of electron 559.9999841 magnetization
augmentation part 41.6812604 magnetization
Broyden mixing:
rms(total) = 0.67128E-03 rms(broyden)= 0.67029E-03
rms(prec ) = 0.74996E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8258
7.3603 3.6265 2.8252 2.4804 1.2223 1.2223 0.9808 0.9808 1.2611 1.0213
1.0213 0.9049 0.9049 0.7875 0.7875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78167.30406557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08277747
PAW double counting = 82595.62122792 -82199.09246631
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.89251278
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96968016 eV
energy without entropy = -846.98127603 energy(sigma->0) = -846.97354545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3881302E-04 (-0.3689041E-06)
number of electron 559.9999841 magnetization
augmentation part 41.6814041 magnetization
Broyden mixing:
rms(total) = 0.58477E-03 rms(broyden)= 0.58473E-03
rms(prec ) = 0.63177E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8264
7.3766 3.8050 2.8194 2.4505 1.7989 0.9710 0.9710 1.1790 1.1790 1.0495
1.0495 0.8802 0.8802 0.8648 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78167.36598815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08265158
PAW double counting = 82594.88569630 -82198.35579991
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.83163791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96971897 eV
energy without entropy = -846.98131484 energy(sigma->0) = -846.97358426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1903708E-04 (-0.2105756E-06)
number of electron 559.9999841 magnetization
augmentation part 41.6814436 magnetization
Broyden mixing:
rms(total) = 0.27320E-03 rms(broyden)= 0.27310E-03
rms(prec ) = 0.30821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
7.6997 4.6561 2.9468 2.5004 2.2781 0.9906 0.9906 1.0141 1.0141 1.1514
1.1514 1.1093 1.0353 1.0353 0.9903 0.8506 0.8506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78167.41059510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08319272
PAW double counting = 82597.35112412 -82200.82070426
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.78811460
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96973801 eV
energy without entropy = -846.98133388 energy(sigma->0) = -846.97360330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8910647E-05 (-0.1634952E-06)
number of electron 559.9999841 magnetization
augmentation part 41.6814436 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46253.88659225
-Hartree energ DENC = -78167.47976895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08412192
PAW double counting = 82597.91405887 -82201.38342742
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5288.72009046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.96974692 eV
energy without entropy = -846.98134279 energy(sigma->0) = -846.97361221
--------------------------------------------------------------------------------------------------------
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 -90.3485 2 -90.3201 3 -90.2744 4 -89.9536 5 -90.0909
6 -90.2295 7 -90.4548 8 -90.1945 9 -90.2564 10 -90.2537
11 -89.9262 12 -90.4837 13 -90.2168 14 -90.3884 15 -90.4851
16 -90.3024 17 -91.2461 18 -89.9680 19 -90.4338 20 -90.2013
21 -90.5179 22 -90.2668 23 -90.1865 24 -90.7181 25 -89.9473
26 -90.6259 27 -90.1950 28 -91.2316 29 -90.8239 30 -90.6963
31 -90.5530 32 -75.4378 33 -76.3878 34 -76.1659 35 -76.0476
36 -76.4502 37 -76.1535 38 -76.1553 39 -75.9699 40 -76.0652
41 -76.2773 42 -76.0740 43 -75.7502 44 -76.2233 45 -76.3587
46 -76.2265 47 -76.8184 48 -75.4653 49 -75.9988 50 -76.1142
51 -76.2208 52 -76.4176 53 -76.2046 54 -76.1736 55 -76.2374
56 -76.0530 57 -76.3799 58 -76.0541 59 -76.3859 60 -76.1362
61 -76.0855 62 -76.5521 63 -75.4677 64 -76.5470 65 -76.1479
66 -76.9868 67 -76.5036 68 -76.4611 69 -76.1298 70 -76.6643
71 -76.0761 72 -76.4058 73 -76.0608 74 -76.5827 75 -76.2992
76 -76.8344 77 -76.3138 78 -76.4235 79 -75.4913 80 -76.1378
81 -76.0997 82 -76.5639 83 -76.4859 84 -76.2757 85 -76.1753
86 -77.0167 87 -76.0517 88 -76.5717 89 -76.0433 90 -76.5384
91 -76.1992 92 -76.3228 93 -76.2082 94 -76.4220 95 -76.6144
96 -76.5990 97 -76.3877 98 -76.4140 99 -76.0547 100 -76.4021
101 -74.4523 102 -38.9251 103 -40.6566 104 -38.9599 105 -40.6100
106 -38.9396 107 -40.7061 108 -38.9665 109 -40.6857 110 -40.5082
111 -40.3543 112 -40.6343 113 -40.3014 114 -40.1277 115 -40.6171
116 -38.3775 117 -38.6548
E-fermi : -1.0344 XC(G=0): -6.1400 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4979 2.00000
2 -21.9125 2.00000
3 -21.8965 2.00000
4 -21.7907 2.00000
5 -21.6811 2.00000
6 -21.6422 2.00000
7 -21.5971 2.00000
8 -21.5057 2.00000
9 -21.4935 2.00000
10 -21.4257 2.00000
11 -21.3949 2.00000
12 -21.3801 2.00000
13 -21.3064 2.00000
14 -21.2776 2.00000
15 -21.1681 2.00000
16 -21.1351 2.00000
17 -21.1095 2.00000
18 -21.1038 2.00000
19 -21.0764 2.00000
20 -21.0448 2.00000
21 -20.9763 2.00000
22 -20.9179 2.00000
23 -20.8880 2.00000
24 -20.8185 2.00000
25 -20.7831 2.00000
26 -20.7668 2.00000
27 -20.6766 2.00000
28 -20.6074 2.00000
29 -20.5793 2.00000
30 -20.5348 2.00000
31 -20.4746 2.00000
32 -20.4405 2.00000
33 -20.4343 2.00000
34 -20.4047 2.00000
35 -20.3803 2.00000
36 -20.3472 2.00000
37 -20.3334 2.00000
38 -20.2964 2.00000
39 -20.2435 2.00000
40 -20.2012 2.00000
41 -20.1570 2.00000
42 -20.1517 2.00000
43 -20.1419 2.00000
44 -20.1141 2.00000
45 -20.0945 2.00000
46 -20.0670 2.00000
47 -20.0314 2.00000
48 -20.0087 2.00000
49 -19.9840 2.00000
50 -19.9801 2.00000
51 -19.9585 2.00000
52 -19.9208 2.00000
53 -19.9035 2.00000
54 -19.8843 2.00000
55 -19.8773 2.00000
56 -19.8277 2.00000
57 -19.8205 2.00000
58 -19.7917 2.00000
59 -19.7801 2.00000
60 -19.7630 2.00000
61 -19.7487 2.00000
62 -19.7269 2.00000
63 -19.6986 2.00000
64 -19.6857 2.00000
65 -19.6651 2.00000
66 -19.6537 2.00000
67 -19.5754 2.00000
68 -19.5473 2.00000
69 -19.5452 2.00000
70 -19.1949 2.00000
71 -11.7500 2.00000
72 -11.3252 2.00000
73 -11.2019 2.00000
74 -11.0149 2.00000
75 -10.9654 2.00000
76 -10.9396 2.00000
77 -10.9144 2.00000
78 -10.8029 2.00000
79 -10.7804 2.00000
80 -10.7654 2.00000
81 -10.5270 2.00000
82 -10.1567 2.00000
83 -10.0110 2.00000
84 -10.0099 2.00000
85 -9.9811 2.00000
86 -9.9735 2.00000
87 -9.9600 2.00000
88 -9.9192 2.00000
89 -9.8857 2.00000
90 -9.7494 2.00000
91 -9.6638 2.00000
92 -9.5477 2.00000
93 -9.1873 2.00000
94 -9.1138 2.00000
95 -8.9906 2.00000
96 -8.9436 2.00000
97 -8.8966 2.00000
98 -8.8579 2.00000
99 -8.8253 2.00000
100 -8.7714 2.00000
101 -8.7329 2.00000
102 -8.6726 2.00000
103 -8.6073 2.00000
104 -8.5577 2.00000
105 -8.5066 2.00000
106 -8.4227 2.00000
107 -8.3689 2.00000
108 -8.2966 2.00000
109 -8.1902 2.00000
110 -8.1598 2.00000
111 -8.1294 2.00000
112 -8.0609 2.00000
113 -8.0321 2.00000
114 -8.0095 2.00000
115 -7.9986 2.00000
116 -7.9842 2.00000
117 -7.9591 2.00000
118 -7.9411 2.00000
119 -7.9092 2.00000
120 -7.8952 2.00000
121 -7.8899 2.00000
122 -7.8667 2.00000
123 -7.8392 2.00000
124 -7.7992 2.00000
125 -7.7511 2.00000
126 -7.7180 2.00000
127 -7.6997 2.00000
128 -7.6697 2.00000
129 -7.6269 2.00000
130 -7.5749 2.00000
131 -7.5587 2.00000
132 -7.5068 2.00000
133 -7.4971 2.00000
134 -7.4864 2.00000
135 -7.4316 2.00000
136 -7.3937 2.00000
137 -7.2866 2.00000
138 -7.2629 2.00000
139 -7.1437 2.00000
140 -7.1209 2.00000
141 -6.9954 2.00000
142 -6.7130 2.00000
143 -6.3143 2.00000
144 -6.0670 2.00000
145 -5.9971 2.00000
146 -5.8554 2.00000
147 -5.7902 2.00000
148 -5.7543 2.00000
149 -5.7186 2.00000
150 -5.6751 2.00000
151 -5.6660 2.00000
152 -5.6440 2.00000
153 -5.5919 2.00000
154 -5.5656 2.00000
155 -5.5248 2.00000
156 -5.5007 2.00000
157 -5.4892 2.00000
158 -5.4679 2.00000
159 -5.4397 2.00000
160 -5.4232 2.00000
161 -5.4017 2.00000
162 -5.3855 2.00000
163 -5.3695 2.00000
164 -5.3436 2.00000
165 -5.2869 2.00000
166 -5.2575 2.00000
167 -5.2287 2.00000
168 -5.2066 2.00000
169 -5.1311 2.00000
170 -5.0900 2.00000
171 -5.0701 2.00000
172 -5.0607 2.00000
173 -5.0432 2.00000
174 -5.0253 2.00000
175 -5.0003 2.00000
176 -4.9660 2.00000
177 -4.9433 2.00000
178 -4.9193 2.00000
179 -4.8969 2.00000
180 -4.8730 2.00000
181 -4.8506 2.00000
182 -4.8439 2.00000
183 -4.8405 2.00000
184 -4.8182 2.00000
185 -4.7668 2.00000
186 -4.7570 2.00000
187 -4.7287 2.00000
188 -4.7244 2.00000
189 -4.7075 2.00000
190 -4.7047 2.00000
191 -4.6687 2.00000
192 -4.6335 2.00000
193 -4.6078 2.00000
194 -4.6023 2.00000
195 -4.5571 2.00000
196 -4.5229 2.00000
197 -4.5162 2.00000
198 -4.4873 2.00000
199 -4.4665 2.00000
200 -4.4585 2.00000
201 -4.4225 2.00000
202 -4.4200 2.00000
203 -4.3646 2.00000
204 -4.3606 2.00000
205 -4.3378 2.00000
206 -4.3180 2.00000
207 -4.3048 2.00000
208 -4.2806 2.00000
209 -4.2704 2.00000
210 -4.2364 2.00000
211 -4.2210 2.00000
212 -4.1757 2.00000
213 -4.1461 2.00000
214 -4.1209 2.00000
215 -4.0896 2.00000
216 -4.0820 2.00000
217 -4.0452 2.00000
218 -4.0038 2.00000
219 -3.9879 2.00000
220 -3.9676 2.00000
221 -3.9289 2.00000
222 -3.9187 2.00000
223 -3.8885 2.00000
224 -3.8783 2.00000
225 -3.8662 2.00000
226 -3.8496 2.00000
227 -3.8366 2.00000
228 -3.8090 2.00000
229 -3.7699 2.00000
230 -3.7566 2.00000
231 -3.7263 2.00000
232 -3.7115 2.00000
233 -3.7006 2.00000
234 -3.6807 2.00000
235 -3.6345 2.00000
236 -3.6220 2.00000
237 -3.5929 2.00000
238 -3.5770 2.00000
239 -3.5707 2.00000
240 -3.5109 2.00000
241 -3.4909 2.00000
242 -3.4866 2.00000
243 -3.4520 2.00000
244 -3.4478 2.00000
245 -3.4127 2.00000
246 -3.4093 2.00000
247 -3.3679 2.00000
248 -3.3484 2.00000
249 -3.3182 2.00000
250 -3.3092 2.00000
251 -3.2704 2.00000
252 -3.2641 2.00000
253 -3.2529 2.00000
254 -3.2157 2.00000
255 -3.2021 2.00000
256 -3.1806 2.00000
257 -3.1505 2.00000
258 -3.1344 2.00000
259 -3.1113 2.00000
260 -3.0945 2.00000
261 -3.0701 2.00000
262 -3.0518 2.00000
263 -3.0397 2.00000
264 -3.0201 2.00000
265 -3.0078 2.00000
266 -2.9802 2.00000
267 -2.9608 2.00000
268 -2.8961 2.00000
269 -2.8733 2.00000
270 -2.8581 2.00000
271 -2.8243 2.00000
272 -2.7570 2.00000
273 -2.7192 2.00000
274 -2.7033 2.00000
275 -2.6698 2.00000
276 -2.5602 2.00000
277 -2.5043 2.00000
278 -2.4919 2.00000
279 -2.4261 2.00000
280 -1.2028 1.99995
281 2.5174 -0.00000
282 3.1329 -0.00000
283 3.6238 -0.00000
284 4.0472 -0.00000
285 4.3472 0.00000
286 4.4722 0.00000
287 4.5057 0.00000
288 4.5438 0.00000
289 4.6102 0.00000
290 4.8302 0.00000
291 4.8560 0.00000
292 5.1417 0.00000
293 5.1450 0.00000
294 5.1770 0.00000
295 5.2308 0.00000
296 5.2739 0.00000
297 5.3373 0.00000
298 5.3888 0.00000
299 5.4512 0.00000
300 5.5080 0.00000
301 5.6024 0.00000
302 5.6225 0.00000
303 5.7047 0.00000
304 5.7426 0.00000
305 5.8495 0.00000
306 5.9026 0.00000
307 5.9702 0.00000
308 6.0072 0.00000
309 6.0720 0.00000
310 6.1238 0.00000
311 6.1908 0.00000
312 6.2128 0.00000
313 6.2235 0.00000
314 6.2518 0.00000
315 6.3151 0.00000
316 6.3343 0.00000
317 6.3583 0.00000
318 6.4061 0.00000
319 6.4402 0.00000
320 6.5000 0.00000
321 6.5204 0.00000
322 6.5580 0.00000
323 6.5703 0.00000
324 6.6059 0.00000
325 6.6146 0.00000
326 6.6500 0.00000
327 6.6824 0.00000
328 6.7347 0.00000
329 6.7554 0.00000
330 6.7886 0.00000
331 6.7993 0.00000
332 6.8241 0.00000
333 6.8467 0.00000
334 6.8734 0.00000
335 6.8886 0.00000
336 6.9305 0.00000
337 6.9718 0.00000
338 7.0068 0.00000
339 7.0492 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4810 2.00000
2 -21.9869 2.00000
3 -21.8306 2.00000
4 -21.7587 2.00000
5 -21.7249 2.00000
6 -21.6389 2.00000
7 -21.5683 2.00000
8 -21.5342 2.00000
9 -21.4549 2.00000
10 -21.4088 2.00000
11 -21.3801 2.00000
12 -21.3392 2.00000
13 -21.3197 2.00000
14 -21.2943 2.00000
15 -21.2696 2.00000
16 -21.2581 2.00000
17 -21.2242 2.00000
18 -21.2043 2.00000
19 -21.0061 2.00000
20 -20.9976 2.00000
21 -20.8881 2.00000
22 -20.8433 2.00000
23 -20.8314 2.00000
24 -20.7885 2.00000
25 -20.7367 2.00000
26 -20.7002 2.00000
27 -20.6833 2.00000
28 -20.6311 2.00000
29 -20.6173 2.00000
30 -20.5610 2.00000
31 -20.4990 2.00000
32 -20.4590 2.00000
33 -20.4401 2.00000
34 -20.4107 2.00000
35 -20.3428 2.00000
36 -20.3331 2.00000
37 -20.2747 2.00000
38 -20.2441 2.00000
39 -20.2389 2.00000
40 -20.2083 2.00000
41 -20.2008 2.00000
42 -20.1675 2.00000
43 -20.1221 2.00000
44 -20.1083 2.00000
45 -20.0628 2.00000
46 -20.0467 2.00000
47 -20.0369 2.00000
48 -20.0176 2.00000
49 -19.9950 2.00000
50 -19.9922 2.00000
51 -19.9598 2.00000
52 -19.9408 2.00000
53 -19.9042 2.00000
54 -19.8933 2.00000
55 -19.8761 2.00000
56 -19.8388 2.00000
57 -19.8293 2.00000
58 -19.7831 2.00000
59 -19.7707 2.00000
60 -19.7618 2.00000
61 -19.7580 2.00000
62 -19.7448 2.00000
63 -19.7347 2.00000
64 -19.7269 2.00000
65 -19.6696 2.00000
66 -19.6499 2.00000
67 -19.5660 2.00000
68 -19.5472 2.00000
69 -19.5441 2.00000
70 -19.1950 2.00000
71 -11.5399 2.00000
72 -11.4151 2.00000
73 -11.2467 2.00000
74 -11.1047 2.00000
75 -11.0146 2.00000
76 -10.9351 2.00000
77 -10.7266 2.00000
78 -10.6847 2.00000
79 -10.6329 2.00000
80 -10.6010 2.00000
81 -10.5883 2.00000
82 -10.5308 2.00000
83 -10.4363 2.00000
84 -10.3825 2.00000
85 -10.0814 2.00000
86 -9.9683 2.00000
87 -9.8961 2.00000
88 -9.8105 2.00000
89 -9.6517 2.00000
90 -9.3637 2.00000
91 -9.3079 2.00000
92 -9.2368 2.00000
93 -9.1988 2.00000
94 -9.1798 2.00000
95 -9.1756 2.00000
96 -9.1349 2.00000
97 -9.1039 2.00000
98 -8.9884 2.00000
99 -8.8080 2.00000
100 -8.7940 2.00000
101 -8.7488 2.00000
102 -8.6856 2.00000
103 -8.6685 2.00000
104 -8.5752 2.00000
105 -8.5074 2.00000
106 -8.3903 2.00000
107 -8.3016 2.00000
108 -8.2848 2.00000
109 -8.1775 2.00000
110 -8.1362 2.00000
111 -8.0950 2.00000
112 -8.0566 2.00000
113 -8.0337 2.00000
114 -8.0248 2.00000
115 -8.0103 2.00000
116 -7.9878 2.00000
117 -7.9419 2.00000
118 -7.9282 2.00000
119 -7.8865 2.00000
120 -7.8682 2.00000
121 -7.8512 2.00000
122 -7.8370 2.00000
123 -7.8043 2.00000
124 -7.7638 2.00000
125 -7.7510 2.00000
126 -7.7429 2.00000
127 -7.7191 2.00000
128 -7.6857 2.00000
129 -7.6672 2.00000
130 -7.5989 2.00000
131 -7.5821 2.00000
132 -7.5350 2.00000
133 -7.5166 2.00000
134 -7.4733 2.00000
135 -7.4423 2.00000
136 -7.4251 2.00000
137 -7.3415 2.00000
138 -7.2068 2.00000
139 -7.1405 2.00000
140 -7.1152 2.00000
141 -6.9829 2.00000
142 -6.7552 2.00000
143 -6.2377 2.00000
144 -6.0872 2.00000
145 -5.9827 2.00000
146 -5.8807 2.00000
147 -5.8074 2.00000
148 -5.7297 2.00000
149 -5.7173 2.00000
150 -5.7077 2.00000
151 -5.6826 2.00000
152 -5.6472 2.00000
153 -5.5973 2.00000
154 -5.5722 2.00000
155 -5.5368 2.00000
156 -5.5013 2.00000
157 -5.4711 2.00000
158 -5.4074 2.00000
159 -5.3855 2.00000
160 -5.3758 2.00000
161 -5.3585 2.00000
162 -5.3458 2.00000
163 -5.3187 2.00000
164 -5.2788 2.00000
165 -5.2655 2.00000
166 -5.2353 2.00000
167 -5.2116 2.00000
168 -5.1949 2.00000
169 -5.1663 2.00000
170 -5.1494 2.00000
171 -5.1411 2.00000
172 -5.0894 2.00000
173 -5.0765 2.00000
174 -5.0705 2.00000
175 -5.0301 2.00000
176 -5.0194 2.00000
177 -4.9966 2.00000
178 -4.9852 2.00000
179 -4.9375 2.00000
180 -4.9002 2.00000
181 -4.8730 2.00000
182 -4.8633 2.00000
183 -4.8384 2.00000
184 -4.7953 2.00000
185 -4.7852 2.00000
186 -4.7581 2.00000
187 -4.7081 2.00000
188 -4.6990 2.00000
189 -4.6796 2.00000
190 -4.6488 2.00000
191 -4.6398 2.00000
192 -4.5997 2.00000
193 -4.5610 2.00000
194 -4.5344 2.00000
195 -4.5319 2.00000
196 -4.5168 2.00000
197 -4.5012 2.00000
198 -4.4940 2.00000
199 -4.4724 2.00000
200 -4.4440 2.00000
201 -4.4113 2.00000
202 -4.3805 2.00000
203 -4.3741 2.00000
204 -4.3649 2.00000
205 -4.3352 2.00000
206 -4.3185 2.00000
207 -4.2927 2.00000
208 -4.2570 2.00000
209 -4.2558 2.00000
210 -4.2402 2.00000
211 -4.1835 2.00000
212 -4.1798 2.00000
213 -4.1596 2.00000
214 -4.1315 2.00000
215 -4.1094 2.00000
216 -4.0904 2.00000
217 -4.0816 2.00000
218 -4.0717 2.00000
219 -3.9909 2.00000
220 -3.9738 2.00000
221 -3.9278 2.00000
222 -3.8950 2.00000
223 -3.8917 2.00000
224 -3.8723 2.00000
225 -3.8572 2.00000
226 -3.8385 2.00000
227 -3.8336 2.00000
228 -3.8291 2.00000
229 -3.8161 2.00000
230 -3.7650 2.00000
231 -3.7556 2.00000
232 -3.7281 2.00000
233 -3.7090 2.00000
234 -3.6946 2.00000
235 -3.6801 2.00000
236 -3.6417 2.00000
237 -3.6181 2.00000
238 -3.5830 2.00000
239 -3.5618 2.00000
240 -3.5492 2.00000
241 -3.5091 2.00000
242 -3.4619 2.00000
243 -3.4545 2.00000
244 -3.4161 2.00000
245 -3.4052 2.00000
246 -3.3659 2.00000
247 -3.3541 2.00000
248 -3.3325 2.00000
249 -3.3035 2.00000
250 -3.3003 2.00000
251 -3.2891 2.00000
252 -3.2722 2.00000
253 -3.2473 2.00000
254 -3.2166 2.00000
255 -3.1976 2.00000
256 -3.1534 2.00000
257 -3.1360 2.00000
258 -3.1133 2.00000
259 -3.0984 2.00000
260 -3.0905 2.00000
261 -3.0831 2.00000
262 -3.0610 2.00000
263 -3.0362 2.00000
264 -3.0051 2.00000
265 -2.9962 2.00000
266 -2.9790 2.00000
267 -2.9361 2.00000
268 -2.9018 2.00000
269 -2.8937 2.00000
270 -2.8866 2.00000
271 -2.8273 2.00000
272 -2.7877 2.00000
273 -2.7367 2.00000
274 -2.6730 2.00000
275 -2.6328 2.00000
276 -2.5863 2.00000
277 -2.5144 2.00000
278 -2.4987 2.00000
279 -2.4666 2.00000
280 -1.2025 1.99934
281 2.7923 -0.00000
282 3.5711 -0.00000
283 3.6631 -0.00000
284 3.7386 -0.00000
285 3.9796 -0.00000
286 4.1877 -0.00000
287 4.3485 0.00000
288 4.7171 0.00000
289 4.7506 0.00000
290 4.7614 0.00000
291 4.8358 0.00000
292 4.8757 0.00000
293 4.9199 0.00000
294 5.1066 0.00000
295 5.1837 0.00000
296 5.3203 0.00000
297 5.3793 0.00000
298 5.4561 0.00000
299 5.5285 0.00000
300 5.6102 0.00000
301 5.6685 0.00000
302 5.7322 0.00000
303 5.7617 0.00000
304 5.7970 0.00000
305 5.8249 0.00000
306 5.9075 0.00000
307 5.9771 0.00000
308 6.0532 0.00000
309 6.0665 0.00000
310 6.1272 0.00000
311 6.1390 0.00000
312 6.1704 0.00000
313 6.2280 0.00000
314 6.2929 0.00000
315 6.3141 0.00000
316 6.3747 0.00000
317 6.3973 0.00000
318 6.4293 0.00000
319 6.5162 0.00000
320 6.5269 0.00000
321 6.5412 0.00000
322 6.5783 0.00000
323 6.6153 0.00000
324 6.6445 0.00000
325 6.6561 0.00000
326 6.6824 0.00000
327 6.7242 0.00000
328 6.7534 0.00000
329 6.7694 0.00000
330 6.8076 0.00000
331 6.8207 0.00000
332 6.8350 0.00000
333 6.8535 0.00000
334 6.8862 0.00000
335 6.9113 0.00000
336 6.9332 0.00000
337 6.9376 0.00000
338 6.9798 0.00000
339 7.0388 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4855 2.00000
2 -21.9280 2.00000
3 -21.8708 2.00000
4 -21.7856 2.00000
5 -21.7488 2.00000
6 -21.5928 2.00000
7 -21.5709 2.00000
8 -21.5193 2.00000
9 -21.4916 2.00000
10 -21.3911 2.00000
11 -21.3833 2.00000
12 -21.3598 2.00000
13 -21.3279 2.00000
14 -21.3045 2.00000
15 -21.2696 2.00000
16 -21.2295 2.00000
17 -21.2056 2.00000
18 -21.1301 2.00000
19 -21.0452 2.00000
20 -21.0036 2.00000
21 -20.9259 2.00000
22 -20.8920 2.00000
23 -20.8152 2.00000
24 -20.7938 2.00000
25 -20.7567 2.00000
26 -20.7157 2.00000
27 -20.6672 2.00000
28 -20.6191 2.00000
29 -20.5888 2.00000
30 -20.5513 2.00000
31 -20.5102 2.00000
32 -20.4785 2.00000
33 -20.4468 2.00000
34 -20.3958 2.00000
35 -20.3656 2.00000
36 -20.3106 2.00000
37 -20.2689 2.00000
38 -20.2568 2.00000
39 -20.2377 2.00000
40 -20.2158 2.00000
41 -20.2106 2.00000
42 -20.1558 2.00000
43 -20.1146 2.00000
44 -20.0822 2.00000
45 -20.0708 2.00000
46 -20.0497 2.00000
47 -20.0283 2.00000
48 -19.9991 2.00000
49 -19.9759 2.00000
50 -19.9701 2.00000
51 -19.9252 2.00000
52 -19.9176 2.00000
53 -19.9038 2.00000
54 -19.8899 2.00000
55 -19.8687 2.00000
56 -19.8645 2.00000
57 -19.8448 2.00000
58 -19.8093 2.00000
59 -19.7993 2.00000
60 -19.7934 2.00000
61 -19.7832 2.00000
62 -19.7632 2.00000
63 -19.6932 2.00000
64 -19.6701 2.00000
65 -19.6496 2.00000
66 -19.6288 2.00000
67 -19.6181 2.00000
68 -19.5908 2.00000
69 -19.5351 2.00000
70 -19.1950 2.00000
71 -11.5733 2.00000
72 -11.4657 2.00000
73 -11.2439 2.00000
74 -11.0757 2.00000
75 -10.9172 2.00000
76 -10.8967 2.00000
77 -10.7937 2.00000
78 -10.6977 2.00000
79 -10.6245 2.00000
80 -10.5492 2.00000
81 -10.5355 2.00000
82 -10.5201 2.00000
83 -10.4982 2.00000
84 -10.4728 2.00000
85 -10.0122 2.00000
86 -9.9483 2.00000
87 -9.9202 2.00000
88 -9.8934 2.00000
89 -9.4757 2.00000
90 -9.3703 2.00000
91 -9.3508 2.00000
92 -9.2988 2.00000
93 -9.2409 2.00000
94 -9.2057 2.00000
95 -9.1450 2.00000
96 -9.1332 2.00000
97 -9.1117 2.00000
98 -8.9163 2.00000
99 -8.8976 2.00000
100 -8.7592 2.00000
101 -8.6311 2.00000
102 -8.5851 2.00000
103 -8.5194 2.00000
104 -8.4808 2.00000
105 -8.4309 2.00000
106 -8.4104 2.00000
107 -8.3977 2.00000
108 -8.3775 2.00000
109 -8.3239 2.00000
110 -8.2688 2.00000
111 -8.1970 2.00000
112 -8.1656 2.00000
113 -8.0917 2.00000
114 -8.0405 2.00000
115 -8.0075 2.00000
116 -7.9694 2.00000
117 -7.9426 2.00000
118 -7.9050 2.00000
119 -7.8697 2.00000
120 -7.8570 2.00000
121 -7.8437 2.00000
122 -7.8074 2.00000
123 -7.7884 2.00000
124 -7.7706 2.00000
125 -7.7480 2.00000
126 -7.7374 2.00000
127 -7.7033 2.00000
128 -7.6679 2.00000
129 -7.6399 2.00000
130 -7.6279 2.00000
131 -7.6057 2.00000
132 -7.5291 2.00000
133 -7.5223 2.00000
134 -7.5059 2.00000
135 -7.4045 2.00000
136 -7.3873 2.00000
137 -7.3634 2.00000
138 -7.2600 2.00000
139 -7.1374 2.00000
140 -7.1217 2.00000
141 -7.0049 2.00000
142 -6.7051 2.00000
143 -6.2693 2.00000
144 -6.0695 2.00000
145 -6.0297 2.00000
146 -5.8989 2.00000
147 -5.8053 2.00000
148 -5.7120 2.00000
149 -5.6730 2.00000
150 -5.6378 2.00000
151 -5.6259 2.00000
152 -5.6094 2.00000
153 -5.5627 2.00000
154 -5.5553 2.00000
155 -5.5338 2.00000
156 -5.5063 2.00000
157 -5.4732 2.00000
158 -5.4439 2.00000
159 -5.4246 2.00000
160 -5.4092 2.00000
161 -5.3845 2.00000
162 -5.3480 2.00000
163 -5.3238 2.00000
164 -5.2802 2.00000
165 -5.2359 2.00000
166 -5.2100 2.00000
167 -5.1966 2.00000
168 -5.1745 2.00000
169 -5.1620 2.00000
170 -5.1254 2.00000
171 -5.1045 2.00000
172 -5.0854 2.00000
173 -5.0616 2.00000
174 -5.0373 2.00000
175 -5.0172 2.00000
176 -4.9902 2.00000
177 -4.9612 2.00000
178 -4.9493 2.00000
179 -4.9327 2.00000
180 -4.8763 2.00000
181 -4.8708 2.00000
182 -4.8320 2.00000
183 -4.8214 2.00000
184 -4.8030 2.00000
185 -4.7823 2.00000
186 -4.7691 2.00000
187 -4.7513 2.00000
188 -4.7356 2.00000
189 -4.7055 2.00000
190 -4.6901 2.00000
191 -4.6620 2.00000
192 -4.6597 2.00000
193 -4.6198 2.00000
194 -4.5944 2.00000
195 -4.5785 2.00000
196 -4.5416 2.00000
197 -4.5197 2.00000
198 -4.4964 2.00000
199 -4.4637 2.00000
200 -4.4266 2.00000
201 -4.4039 2.00000
202 -4.3854 2.00000
203 -4.3594 2.00000
204 -4.3491 2.00000
205 -4.3151 2.00000
206 -4.2894 2.00000
207 -4.2597 2.00000
208 -4.2382 2.00000
209 -4.2229 2.00000
210 -4.1931 2.00000
211 -4.1664 2.00000
212 -4.1494 2.00000
213 -4.1453 2.00000
214 -4.1228 2.00000
215 -4.0968 2.00000
216 -4.0742 2.00000
217 -4.0526 2.00000
218 -4.0330 2.00000
219 -4.0176 2.00000
220 -4.0039 2.00000
221 -3.9976 2.00000
222 -3.9521 2.00000
223 -3.9489 2.00000
224 -3.9393 2.00000
225 -3.9135 2.00000
226 -3.8781 2.00000
227 -3.8455 2.00000
228 -3.8206 2.00000
229 -3.7825 2.00000
230 -3.7458 2.00000
231 -3.7276 2.00000
232 -3.7088 2.00000
233 -3.7004 2.00000
234 -3.6730 2.00000
235 -3.6513 2.00000
236 -3.6218 2.00000
237 -3.6173 2.00000
238 -3.6097 2.00000
239 -3.5382 2.00000
240 -3.4953 2.00000
241 -3.4910 2.00000
242 -3.4676 2.00000
243 -3.4423 2.00000
244 -3.4319 2.00000
245 -3.4236 2.00000
246 -3.3526 2.00000
247 -3.3463 2.00000
248 -3.3297 2.00000
249 -3.3250 2.00000
250 -3.3005 2.00000
251 -3.2720 2.00000
252 -3.2566 2.00000
253 -3.2452 2.00000
254 -3.2221 2.00000
255 -3.1991 2.00000
256 -3.1966 2.00000
257 -3.1654 2.00000
258 -3.1473 2.00000
259 -3.1249 2.00000
260 -3.1096 2.00000
261 -3.0872 2.00000
262 -3.0556 2.00000
263 -3.0244 2.00000
264 -3.0023 2.00000
265 -2.9884 2.00000
266 -2.9610 2.00000
267 -2.9336 2.00000
268 -2.9259 2.00000
269 -2.9006 2.00000
270 -2.8875 2.00000
271 -2.8681 2.00000
272 -2.7698 2.00000
273 -2.7154 2.00000
274 -2.6865 2.00000
275 -2.6227 2.00000
276 -2.6131 2.00000
277 -2.5212 2.00000
278 -2.4810 2.00000
279 -2.4487 2.00000
280 -1.2032 2.00074
281 2.9828 -0.00000
282 3.2891 -0.00000
283 3.6268 -0.00000
284 3.6726 -0.00000
285 4.0636 -0.00000
286 4.0953 -0.00000
287 4.4404 0.00000
288 4.6758 0.00000
289 4.7508 0.00000
290 4.7826 0.00000
291 4.8320 0.00000
292 4.8454 0.00000
293 5.0433 0.00000
294 5.1790 0.00000
295 5.2792 0.00000
296 5.3093 0.00000
297 5.3786 0.00000
298 5.4797 0.00000
299 5.5370 0.00000
300 5.5855 0.00000
301 5.6432 0.00000
302 5.6515 0.00000
303 5.7317 0.00000
304 5.7845 0.00000
305 5.8684 0.00000
306 5.8991 0.00000
307 5.9202 0.00000
308 5.9746 0.00000
309 6.0154 0.00000
310 6.1054 0.00000
311 6.1754 0.00000
312 6.2431 0.00000
313 6.2537 0.00000
314 6.2962 0.00000
315 6.3822 0.00000
316 6.3929 0.00000
317 6.4174 0.00000
318 6.4400 0.00000
319 6.4638 0.00000
320 6.4952 0.00000
321 6.5221 0.00000
322 6.5258 0.00000
323 6.6004 0.00000
324 6.6288 0.00000
325 6.6582 0.00000
326 6.6782 0.00000
327 6.7150 0.00000
328 6.7469 0.00000
329 6.7543 0.00000
330 6.7871 0.00000
331 6.7886 0.00000
332 6.8293 0.00000
333 6.8428 0.00000
334 6.9082 0.00000
335 6.9159 0.00000
336 6.9682 0.00000
337 6.9782 0.00000
338 7.0411 0.00000
339 7.0491 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4696 2.00000
2 -21.9590 2.00000
3 -21.8541 2.00000
4 -21.7569 2.00000
5 -21.6947 2.00000
6 -21.6759 2.00000
7 -21.5868 2.00000
8 -21.5210 2.00000
9 -21.4912 2.00000
10 -21.4565 2.00000
11 -21.4063 2.00000
12 -21.3839 2.00000
13 -21.3190 2.00000
14 -21.3026 2.00000
15 -21.2385 2.00000
16 -21.1950 2.00000
17 -21.1629 2.00000
18 -21.1171 2.00000
19 -21.0951 2.00000
20 -20.9889 2.00000
21 -20.9646 2.00000
22 -20.9321 2.00000
23 -20.8292 2.00000
24 -20.7974 2.00000
25 -20.7421 2.00000
26 -20.6992 2.00000
27 -20.6606 2.00000
28 -20.5867 2.00000
29 -20.5413 2.00000
30 -20.5108 2.00000
31 -20.4845 2.00000
32 -20.4476 2.00000
33 -20.4330 2.00000
34 -20.4037 2.00000
35 -20.3903 2.00000
36 -20.3493 2.00000
37 -20.2742 2.00000
38 -20.2345 2.00000
39 -20.2055 2.00000
40 -20.1687 2.00000
41 -20.1294 2.00000
42 -20.1210 2.00000
43 -20.1060 2.00000
44 -20.0972 2.00000
45 -20.0796 2.00000
46 -20.0737 2.00000
47 -20.0512 2.00000
48 -20.0372 2.00000
49 -20.0006 2.00000
50 -19.9761 2.00000
51 -19.9654 2.00000
52 -19.9388 2.00000
53 -19.9042 2.00000
54 -19.8906 2.00000
55 -19.8724 2.00000
56 -19.8578 2.00000
57 -19.8487 2.00000
58 -19.8118 2.00000
59 -19.8044 2.00000
60 -19.7872 2.00000
61 -19.7667 2.00000
62 -19.7530 2.00000
63 -19.7483 2.00000
64 -19.7315 2.00000
65 -19.6355 2.00000
66 -19.6190 2.00000
67 -19.6128 2.00000
68 -19.5891 2.00000
69 -19.5340 2.00000
70 -19.1950 2.00000
71 -11.4306 2.00000
72 -11.2451 2.00000
73 -11.1855 2.00000
74 -11.1246 2.00000
75 -11.0925 2.00000
76 -10.9165 2.00000
77 -10.8722 2.00000
78 -10.8500 2.00000
79 -10.7865 2.00000
80 -10.7176 2.00000
81 -10.5287 2.00000
82 -10.4459 2.00000
83 -10.3500 2.00000
84 -10.3097 2.00000
85 -10.0374 2.00000
86 -10.0080 2.00000
87 -9.8766 2.00000
88 -9.7470 2.00000
89 -9.5582 2.00000
90 -9.4952 2.00000
91 -9.4647 2.00000
92 -9.3006 2.00000
93 -9.2548 2.00000
94 -9.1514 2.00000
95 -9.1222 2.00000
96 -9.0160 2.00000
97 -8.9383 2.00000
98 -8.8509 2.00000
99 -8.8136 2.00000
100 -8.7856 2.00000
101 -8.7305 2.00000
102 -8.7130 2.00000
103 -8.6728 2.00000
104 -8.5131 2.00000
105 -8.4477 2.00000
106 -8.4259 2.00000
107 -8.3767 2.00000
108 -8.3550 2.00000
109 -8.3235 2.00000
110 -8.2613 2.00000
111 -8.1621 2.00000
112 -8.1086 2.00000
113 -8.0113 2.00000
114 -8.0061 2.00000
115 -7.9863 2.00000
116 -7.9642 2.00000
117 -7.9457 2.00000
118 -7.9285 2.00000
119 -7.9004 2.00000
120 -7.8682 2.00000
121 -7.8409 2.00000
122 -7.8282 2.00000
123 -7.7952 2.00000
124 -7.7861 2.00000
125 -7.7594 2.00000
126 -7.7179 2.00000
127 -7.6982 2.00000
128 -7.6677 2.00000
129 -7.6563 2.00000
130 -7.6357 2.00000
131 -7.6163 2.00000
132 -7.5319 2.00000
133 -7.5157 2.00000
134 -7.4883 2.00000
135 -7.4677 2.00000
136 -7.4021 2.00000
137 -7.3891 2.00000
138 -7.1811 2.00000
139 -7.1611 2.00000
140 -7.1177 2.00000
141 -6.9975 2.00000
142 -6.7536 2.00000
143 -6.1899 2.00000
144 -6.0831 2.00000
145 -5.9869 2.00000
146 -5.8761 2.00000
147 -5.7933 2.00000
148 -5.7761 2.00000
149 -5.6965 2.00000
150 -5.6339 2.00000
151 -5.6183 2.00000
152 -5.5939 2.00000
153 -5.5902 2.00000
154 -5.5421 2.00000
155 -5.5360 2.00000
156 -5.5220 2.00000
157 -5.4674 2.00000
158 -5.4421 2.00000
159 -5.3957 2.00000
160 -5.3588 2.00000
161 -5.3332 2.00000
162 -5.3246 2.00000
163 -5.3116 2.00000
164 -5.2719 2.00000
165 -5.2644 2.00000
166 -5.2484 2.00000
167 -5.2207 2.00000
168 -5.2051 2.00000
169 -5.1890 2.00000
170 -5.1540 2.00000
171 -5.1330 2.00000
172 -5.1043 2.00000
173 -5.0712 2.00000
174 -5.0339 2.00000
175 -5.0210 2.00000
176 -4.9587 2.00000
177 -4.9452 2.00000
178 -4.9321 2.00000
179 -4.8988 2.00000
180 -4.8757 2.00000
181 -4.8697 2.00000
182 -4.8470 2.00000
183 -4.8407 2.00000
184 -4.8241 2.00000
185 -4.7870 2.00000
186 -4.7782 2.00000
187 -4.7589 2.00000
188 -4.7457 2.00000
189 -4.7053 2.00000
190 -4.6790 2.00000
191 -4.6742 2.00000
192 -4.6424 2.00000
193 -4.6109 2.00000
194 -4.5805 2.00000
195 -4.5469 2.00000
196 -4.4961 2.00000
197 -4.4742 2.00000
198 -4.4728 2.00000
199 -4.4351 2.00000
200 -4.4215 2.00000
201 -4.3930 2.00000
202 -4.3769 2.00000
203 -4.3625 2.00000
204 -4.3314 2.00000
205 -4.2963 2.00000
206 -4.2840 2.00000
207 -4.2510 2.00000
208 -4.2334 2.00000
209 -4.2229 2.00000
210 -4.2156 2.00000
211 -4.2079 2.00000
212 -4.1743 2.00000
213 -4.1663 2.00000
214 -4.1596 2.00000
215 -4.1261 2.00000
216 -4.0812 2.00000
217 -4.0548 2.00000
218 -4.0256 2.00000
219 -3.9955 2.00000
220 -3.9850 2.00000
221 -3.9696 2.00000
222 -3.9524 2.00000
223 -3.9271 2.00000
224 -3.9223 2.00000
225 -3.8854 2.00000
226 -3.8766 2.00000
227 -3.8364 2.00000
228 -3.8312 2.00000
229 -3.7968 2.00000
230 -3.7917 2.00000
231 -3.7521 2.00000
232 -3.7366 2.00000
233 -3.7216 2.00000
234 -3.6976 2.00000
235 -3.6820 2.00000
236 -3.6541 2.00000
237 -3.6313 2.00000
238 -3.5986 2.00000
239 -3.5738 2.00000
240 -3.5406 2.00000
241 -3.5307 2.00000
242 -3.5052 2.00000
243 -3.4407 2.00000
244 -3.4074 2.00000
245 -3.4008 2.00000
246 -3.3502 2.00000
247 -3.3375 2.00000
248 -3.3121 2.00000
249 -3.3006 2.00000
250 -3.2689 2.00000
251 -3.2564 2.00000
252 -3.2541 2.00000
253 -3.2202 2.00000
254 -3.2064 2.00000
255 -3.1909 2.00000
256 -3.1646 2.00000
257 -3.1601 2.00000
258 -3.1272 2.00000
259 -3.1263 2.00000
260 -3.0886 2.00000
261 -3.0746 2.00000
262 -3.0503 2.00000
263 -3.0168 2.00000
264 -3.0154 2.00000
265 -2.9969 2.00000
266 -2.9490 2.00000
267 -2.9415 2.00000
268 -2.9132 2.00000
269 -2.9010 2.00000
270 -2.8906 2.00000
271 -2.8858 2.00000
272 -2.8011 2.00000
273 -2.7343 2.00000
274 -2.7292 2.00000
275 -2.5728 2.00000
276 -2.5576 2.00000
277 -2.5370 2.00000
278 -2.5251 2.00000
279 -2.5017 2.00000
280 -1.2028 1.99996
281 3.1909 -0.00000
282 3.5196 -0.00000
283 4.0271 -0.00000
284 4.0582 -0.00000
285 4.0920 -0.00000
286 4.1109 -0.00000
287 4.1605 -0.00000
288 4.2097 -0.00000
289 4.3961 0.00000
290 4.4860 0.00000
291 4.6503 0.00000
292 4.7061 0.00000
293 4.8428 0.00000
294 4.9902 0.00000
295 5.1003 0.00000
296 5.2171 0.00000
297 5.3237 0.00000
298 5.3846 0.00000
299 5.4994 0.00000
300 5.6263 0.00000
301 5.6427 0.00000
302 5.6885 0.00000
303 5.7030 0.00000
304 5.8449 0.00000
305 5.9673 0.00000
306 5.9940 0.00000
307 6.0907 0.00000
308 6.1215 0.00000
309 6.1532 0.00000
310 6.2316 0.00000
311 6.2513 0.00000
312 6.2939 0.00000
313 6.3453 0.00000
314 6.3699 0.00000
315 6.3959 0.00000
316 6.4416 0.00000
317 6.4676 0.00000
318 6.4942 0.00000
319 6.5332 0.00000
320 6.5535 0.00000
321 6.5663 0.00000
322 6.6372 0.00000
323 6.6607 0.00000
324 6.6888 0.00000
325 6.7185 0.00000
326 6.7558 0.00000
327 6.7615 0.00000
328 6.7659 0.00000
329 6.8179 0.00000
330 6.8442 0.00000
331 6.8782 0.00000
332 6.8864 0.00000
333 6.9030 0.00000
334 6.9183 0.00000
335 6.9545 0.00000
336 6.9586 0.00000
337 6.9789 0.00000
338 6.9929 0.00000
339 7.0380 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.422 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.990 -0.001 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.001 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.006 7.990 -0.001 0.000 14.911 -0.001 0.000
-0.000 -0.000 -0.001 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
-7.077 3.881 -0.115 -0.014 -0.041 0.046 0.006 0.019
0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57906.01514 57764.23938-69416.55659 -61.37059 449.35685 -203.43317
Hartree 67814.79629 67456.78152-57103.97836 5.23103 476.16197 -135.69130
E(xc) -2611.13056 -2609.80044 -2611.29074 0.67950 -0.12992 -0.48232
Local ************************118615.72763 68.05335 -945.86987 305.24672
n-local -799.79807 -794.53444 -781.53668 -10.76752 -4.42142 0.83962
augment 335.06584 332.17852 329.84471 0.47383 1.71887 2.02412
Kinetic 10528.24233 10481.14432 10444.63896 5.15595 25.91740 28.67187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9753974 -23.6761301 -39.5538802 7.4555464 2.7338778 -2.8244748
in kB -12.2263880 -17.0525347 -28.4883514 5.3697949 1.9690526 -2.0343043
external PRESSURE = -19.2557580 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
-----------------------------------------------------------------------------------------------
0.486E+01 0.113E+02 0.739E+02 -.435E+01 -.104E+02 -.739E+02 -.471E+00 -.788E+00 -.155E-01 -.511E-04 -.109E-03 -.249E-03
0.236E+01 0.785E+01 0.232E+03 -.251E+01 -.764E+01 -.232E+03 0.756E-01 -.262E+00 -.295E+00 0.106E-04 -.309E-04 0.199E-03
0.453E+02 0.563E+02 -.458E+03 -.451E+02 -.575E+02 0.457E+03 -.199E+00 0.122E+01 0.283E+00 0.688E-04 -.229E-03 0.409E-03
0.242E+01 -.907E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.169E-04 -.265E-04 0.164E-03
0.180E+02 -.623E+00 -.763E+02 -.151E+02 0.196E+01 0.770E+02 -.294E+01 -.804E+00 -.126E+01 -.849E-04 -.334E-04 -.419E-03
0.816E+01 0.292E+00 0.376E+03 -.798E+01 -.106E+00 -.376E+03 -.184E+00 -.173E+00 0.301E+00 -.268E-04 -.605E-04 0.449E-03
-.613E+01 0.434E+01 -.215E+03 -.394E+00 -.158E+01 0.216E+03 0.654E+01 -.274E+01 -.712E+00 0.203E-04 -.637E-05 -.122E-03
-.439E+00 -.167E-01 0.748E+02 0.315E+00 -.139E+00 -.746E+02 0.194E-01 -.328E-01 0.193E-01 -.124E-04 0.877E-04 -.197E-03
-.298E+00 0.557E+01 0.228E+03 0.161E+00 -.522E+01 -.228E+03 0.948E-01 -.343E+00 -.258E+00 0.970E-05 0.180E-04 0.228E-03
0.268E+02 -.660E+02 -.456E+03 -.292E+02 0.651E+02 0.455E+03 0.236E+01 0.936E+00 0.125E+01 0.113E-04 0.277E-03 0.704E-03
0.322E+01 -.146E+02 0.510E+03 -.345E+01 0.172E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.365E-04 0.204E-03 0.452E-04
0.885E+01 -.841E+00 -.105E+03 -.842E+01 -.105E+00 0.104E+03 0.541E-01 0.562E+00 0.117E+01 -.858E-04 0.442E-04 -.324E-03
0.663E+01 -.219E+01 0.374E+03 -.658E+01 0.218E+01 -.374E+03 -.719E-01 -.213E-01 0.386E+00 -.386E-04 0.817E-04 0.436E-03
0.535E+01 0.242E+02 -.271E+03 -.468E+01 -.225E+02 0.272E+03 -.689E+00 -.172E+01 -.140E+01 0.429E-04 0.748E-05 -.541E-04
-.407E+01 -.154E+01 0.821E+02 0.413E+01 0.108E+01 -.826E+02 -.422E-01 0.412E+00 0.262E+00 0.527E-04 -.102E-03 -.231E-03
-.654E+01 0.636E+01 0.227E+03 0.653E+01 -.609E+01 -.228E+03 0.820E-01 -.305E+00 0.257E+00 -.560E-05 -.137E-04 0.204E-03
-.480E+02 0.865E+02 -.497E+03 0.449E+02 -.829E+02 0.495E+03 0.311E+01 -.365E+01 0.260E+01 -.169E-04 -.155E-03 0.183E-03
-.596E+01 -.428E+01 0.512E+03 0.556E+01 0.709E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 -.152E-05 -.673E-04 0.236E-03
0.115E+01 -.164E+02 -.638E+02 -.188E+01 0.177E+02 0.633E+02 0.489E+00 -.387E+00 0.344E+00 0.948E-04 -.377E-05 -.450E-03
-.127E+01 0.731E+00 0.381E+03 0.131E+01 -.692E+00 -.381E+03 -.191E-01 0.265E-01 -.323E+00 0.421E-04 -.872E-04 0.444E-03
-.121E+02 -.247E+02 -.228E+03 0.148E+02 0.242E+02 0.227E+03 -.269E+01 0.553E+00 0.172E+01 0.228E-04 -.116E-04 -.165E-03
-.259E+01 -.868E+01 0.753E+02 0.241E+01 0.767E+01 -.750E+02 0.123E+00 0.922E+00 -.190E+00 0.278E-04 0.799E-04 -.177E-03
-.334E-01 0.448E+01 0.233E+03 0.419E+00 -.427E+01 -.233E+03 -.315E+00 -.202E+00 0.249E+00 -.128E-04 0.214E-04 0.225E-03
-.406E+02 -.772E+02 -.479E+03 0.363E+02 0.786E+02 0.482E+03 0.438E+01 -.142E+01 -.312E+01 -.599E-04 0.128E-03 0.617E-03
-.670E+01 -.683E+01 0.512E+03 0.617E+01 0.962E+01 -.514E+03 0.571E+00 -.280E+01 0.160E+01 -.107E-04 0.193E-03 0.140E-03
-.378E+01 0.447E+01 -.103E+03 0.267E+01 -.596E+01 0.101E+03 0.150E+01 0.830E+00 0.252E+01 0.752E-04 -.895E-05 -.343E-03
-.266E+01 -.644E+01 0.386E+03 0.245E+01 0.608E+01 -.386E+03 0.211E+00 0.373E+00 -.549E-01 0.418E-04 0.996E-04 0.437E-03
-.214E+02 0.104E+02 -.281E+03 0.193E+02 -.118E+02 0.280E+03 0.211E+01 0.133E+01 0.104E+01 -.390E-04 0.910E-05 -.103E-03
-.276E+02 0.234E+02 -.558E+03 0.312E+02 -.227E+02 0.555E+03 -.357E+01 -.679E+00 0.225E+01 0.460E-04 0.199E-03 0.675E-03
-.191E+01 0.713E+02 -.573E+03 -.222E+00 -.698E+02 0.570E+03 0.214E+01 -.149E+01 0.271E+01 -.895E-04 -.972E-04 0.689E-03
0.187E+02 -.134E+02 -.559E+03 -.161E+02 0.149E+02 0.558E+03 -.246E+01 -.141E+01 0.878E+00 -.103E-03 0.266E-03 0.100E-02
0.767E+02 -.484E+02 0.903E+03 -.965E+02 0.415E+02 -.929E+03 0.198E+02 0.691E+01 0.256E+02 0.603E-04 -.295E-03 -.261E-03
0.510E+02 -.238E+02 -.116E+03 -.615E+02 0.360E+02 0.129E+03 0.104E+02 -.122E+02 -.125E+02 -.243E-03 -.197E-03 -.486E-03
0.108E+03 0.539E+01 0.458E+03 -.132E+03 -.711E+01 -.458E+03 0.240E+02 0.171E+01 -.228E+00 -.951E-05 -.929E-04 0.582E-03
0.905E+02 0.982E+02 -.341E+03 -.100E+03 -.108E+03 0.322E+03 0.953E+01 0.100E+02 0.192E+02 -.687E-04 -.432E-03 0.122E-03
-.378E+02 0.794E+02 0.864E+03 0.312E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.450E-04 -.806E-04 -.477E-03
-.616E+02 -.288E+02 0.711E+02 0.800E+02 0.385E+02 -.801E+02 -.184E+02 -.981E+01 0.893E+01 -.166E-03 -.180E-03 -.569E-03
-.857E+02 0.649E+01 0.448E+03 0.107E+03 -.905E+01 -.448E+03 -.211E+02 0.250E+01 -.537E-01 0.161E-04 -.121E-03 0.630E-03
0.358E+02 -.261E+02 -.618E+03 -.294E+02 0.130E+02 0.633E+03 -.628E+01 0.130E+02 -.149E+02 0.883E-05 0.281E-03 0.608E-03
0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.439E+01 -.398E-04 -.149E-04 0.583E-03
0.640E+02 -.111E+02 -.906E+02 -.779E+02 0.845E+01 0.751E+02 0.134E+02 0.200E+01 0.166E+02 0.222E-03 -.662E-05 -.815E-03
0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.176E+01 -.212E+02 -.441E+01 -.119E-03 -.124E-03 0.512E-03
0.469E+02 -.940E+02 -.327E+03 -.518E+02 0.112E+03 0.343E+03 0.482E+01 -.178E+02 -.162E+02 -.174E-03 -.552E-04 -.524E-03
-.212E+02 0.979E+02 0.160E+03 0.281E+02 -.120E+03 -.151E+03 -.682E+01 0.217E+02 -.895E+01 0.562E-05 -.762E-04 -.122E-03
0.762E+02 0.880E+02 -.862E+03 -.793E+02 -.716E+02 0.892E+03 0.306E+01 -.164E+02 -.301E+02 0.236E-03 -.403E-03 0.675E-03
-.256E+02 -.453E+02 0.304E+03 0.321E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.665E-04 -.184E-03 0.100E-03
-.556E+02 0.110E+03 -.958E+03 0.583E+02 -.116E+03 0.981E+03 -.268E+01 0.668E+01 -.228E+02 0.110E-04 0.168E-03 0.711E-03
0.900E+02 -.466E+02 0.893E+03 -.116E+03 0.421E+02 -.913E+03 0.262E+02 0.445E+01 0.205E+02 0.232E-03 -.366E-03 0.417E-04
0.723E+02 -.457E+02 -.687E+02 -.876E+02 0.549E+02 0.780E+02 0.151E+02 -.901E+01 -.979E+01 -.935E-04 0.180E-03 -.553E-03
0.103E+03 -.284E+00 0.456E+03 -.127E+03 -.118E+01 -.456E+03 0.241E+02 0.151E+01 -.427E+00 0.186E-04 0.122E-03 0.624E-03
-.663E+02 -.163E+02 -.449E+03 0.843E+02 0.514E+01 0.437E+03 -.180E+02 0.112E+02 0.114E+02 0.539E-04 0.455E-03 0.243E-03
-.457E+02 0.852E+02 0.861E+03 0.398E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.158E+02 0.122E-03 0.364E-03 -.621E-03
-.518E+02 -.413E+02 0.598E+02 0.664E+02 0.518E+02 -.706E+02 -.146E+02 -.103E+02 0.108E+02 -.143E-03 0.188E-03 -.290E-03
-.892E+02 0.391E+01 0.447E+03 0.111E+03 -.564E+01 -.447E+03 -.219E+02 0.171E+01 -.170E+00 0.155E-06 0.519E-04 0.667E-03
-.629E+02 0.767E+02 -.701E+03 0.832E+02 -.843E+02 0.718E+03 -.203E+02 0.762E+01 -.169E+02 -.348E-05 -.179E-03 0.481E-03
0.991E+01 0.949E+02 0.694E+03 -.121E+02 -.118E+03 -.697E+03 0.224E+01 0.232E+02 0.249E+01 -.527E-04 0.275E-03 0.536E-03
0.487E+02 0.303E+02 -.144E+03 -.607E+02 -.337E+02 0.127E+03 0.122E+02 0.330E+01 0.172E+02 0.116E-03 0.597E-04 -.422E-03
0.183E+02 -.985E+02 0.648E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.374E+01 -.158E-03 0.119E-03 0.430E-03
0.571E+02 0.204E+02 -.404E+03 -.689E+02 -.206E+02 0.420E+03 0.118E+02 0.307E+00 -.162E+02 -.951E-04 0.855E-04 -.318E-03
-.356E+02 0.764E+02 0.131E+03 0.450E+02 -.955E+02 -.118E+03 -.933E+01 0.191E+02 -.132E+02 0.254E-04 0.112E-03 -.134E-03
-.413E+02 -.395E+02 0.346E+03 0.521E+02 0.500E+02 -.362E+03 -.109E+02 -.104E+02 0.159E+02 -.285E-04 0.471E-04 0.252E-03
-.104E+03 -.615E+02 -.957E+03 0.114E+03 0.691E+02 0.982E+03 -.102E+02 -.758E+01 -.250E+02 0.118E-03 0.251E-03 0.146E-02
0.683E+02 -.481E+02 0.909E+03 -.897E+02 0.415E+02 -.934E+03 0.214E+02 0.665E+01 0.249E+02 0.800E-04 -.262E-03 -.158E-03
0.529E+02 -.164E+02 -.116E+03 -.660E+02 0.302E+02 0.130E+03 0.132E+02 -.138E+02 -.143E+02 0.245E-03 -.232E-03 -.613E-03
0.599E+02 0.410E+02 0.546E+03 -.762E+02 -.518E+02 -.558E+03 0.162E+02 0.108E+02 0.122E+02 0.817E-04 -.899E-04 0.706E-03
-.219E+02 0.110E+03 -.353E+03 0.117E+02 -.124E+03 0.334E+03 0.102E+02 0.141E+02 0.186E+02 0.218E-03 -.338E-03 -.194E-03
-.579E+02 0.822E+02 0.857E+03 0.545E+02 -.111E+03 -.840E+03 0.332E+01 0.289E+02 -.166E+02 0.264E-03 -.131E-03 -.326E-03
-.789E+02 -.455E+02 0.118E+03 0.970E+02 0.569E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.545E-04 -.156E-03 -.533E-03
-.328E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.330E+03 -.715E+01 0.123E+02 -.156E+02 -.358E-06 -.127E-03 0.458E-03
-.850E+02 -.104E+03 -.496E+03 0.954E+02 0.127E+03 0.490E+03 -.104E+02 -.235E+02 0.607E+01 -.129E-03 -.129E-04 0.360E-03
0.937E-01 0.701E+02 0.697E+03 0.334E+00 -.869E+02 -.701E+03 -.381E+00 0.167E+02 0.369E+01 0.764E-04 -.111E-03 0.527E-03
0.733E+01 0.637E+02 -.127E+03 -.118E+02 -.801E+02 0.112E+03 0.554E+01 0.162E+02 0.124E+02 -.249E-03 -.208E-03 -.353E-03
0.542E+01 -.822E+02 0.644E+03 -.824E+01 0.102E+03 -.639E+03 0.278E+01 -.197E+02 -.487E+01 0.338E-04 -.184E-03 0.626E-03
-.876E+01 -.143E+03 -.316E+03 0.116E+01 0.164E+03 0.329E+03 0.760E+01 -.210E+02 -.136E+02 0.240E-03 0.371E-04 -.488E-03
-.313E+02 0.592E+02 0.148E+03 0.365E+02 -.743E+02 -.136E+03 -.527E+01 0.152E+02 -.118E+02 -.260E-04 -.397E-04 0.801E-05
0.146E+02 0.212E+03 -.910E+03 -.205E+02 -.237E+03 0.926E+03 0.584E+01 0.245E+02 -.155E+02 -.152E-03 -.406E-03 0.784E-03
-.145E+02 -.615E+02 0.291E+03 0.179E+02 0.778E+02 -.300E+03 -.332E+01 -.163E+02 0.908E+01 0.817E-04 -.134E-03 0.123E-03
0.751E+02 0.113E+03 -.101E+04 -.885E+02 -.114E+03 0.104E+04 0.134E+02 0.158E+01 -.299E+02 0.864E-04 -.429E-03 0.134E-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 -.313E-04 -.378E-03 0.990E-04
0.470E+02 -.595E+02 -.109E+03 -.581E+02 0.717E+02 0.124E+03 0.109E+02 -.121E+02 -.154E+02 0.223E-03 0.216E-03 -.663E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.583E-04 0.811E-04 0.776E-03
-.371E+02 0.139E+01 -.496E+03 0.418E+02 -.164E+02 0.485E+03 -.472E+01 0.150E+02 0.108E+02 -.150E-03 0.315E-03 0.445E-03
-.555E+02 0.822E+02 0.857E+03 0.511E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.165E+02 0.154E-03 0.383E-03 -.387E-03
-.600E+02 -.363E+02 0.814E+02 0.751E+02 0.483E+02 -.944E+02 -.151E+02 -.119E+02 0.130E+02 -.312E-05 0.151E-03 -.223E-03
-.509E+02 0.348E+02 0.360E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.286E-04 0.125E-03 0.518E-03
-.106E+03 0.593E+02 -.652E+03 0.124E+03 -.672E+02 0.659E+03 -.180E+02 0.802E+01 -.772E+01 -.832E-04 -.251E-03 0.776E-04
0.460E+01 0.491E+02 0.702E+03 -.465E+01 -.641E+02 -.706E+03 0.117E+00 0.150E+02 0.390E+01 0.918E-04 0.324E-03 0.420E-03
0.432E+02 0.619E+02 -.177E+03 -.567E+02 -.767E+02 0.161E+03 0.129E+02 0.154E+02 0.172E+02 -.404E-04 0.235E-03 -.507E-03
0.110E+01 -.922E+02 0.656E+03 -.327E+01 0.113E+03 -.652E+03 0.213E+01 -.205E+02 -.387E+01 0.613E-04 0.145E-03 0.497E-03
0.256E+02 0.181E+02 -.390E+03 -.362E+02 -.120E+02 0.402E+03 0.105E+02 -.605E+01 -.123E+02 0.116E-03 -.253E-04 -.296E-03
-.362E+02 0.226E+02 0.128E+03 0.459E+02 -.300E+02 -.114E+03 -.978E+01 0.743E+01 -.144E+02 -.826E-04 0.112E-03 -.824E-05
0.363E+02 -.835E+02 -.609E+03 -.449E+02 0.800E+02 0.584E+03 0.854E+01 0.349E+01 0.251E+02 0.812E-04 0.563E-03 0.118E-02
-.230E+02 -.529E+02 0.302E+03 0.286E+02 0.660E+02 -.314E+03 -.562E+01 -.131E+02 0.114E+02 0.638E-04 0.945E-04 0.275E-03
0.935E+02 -.143E+03 -.859E+03 -.105E+03 0.156E+03 0.876E+03 0.114E+02 -.134E+02 -.174E+02 -.173E-03 0.554E-03 0.162E-02
-.527E+00 0.997E+02 -.964E+03 0.493E+01 -.105E+03 0.984E+03 -.435E+01 0.579E+01 -.204E+02 -.138E-03 0.665E-04 0.154E-02
0.631E+01 0.152E+02 -.478E+03 -.289E+02 0.505E+01 0.470E+03 0.226E+02 -.203E+02 0.796E+01 0.153E-03 -.269E-03 0.357E-03
-.743E+02 -.164E+03 -.949E+03 0.987E+02 0.155E+03 0.977E+03 -.245E+02 0.858E+01 -.281E+02 -.324E-03 -.304E-03 0.823E-03
-.924E+02 0.897E+01 -.925E+03 0.115E+03 0.220E+02 0.935E+03 -.222E+02 -.310E+02 -.954E+01 -.698E-04 0.237E-03 0.174E-02
0.983E+02 -.160E+03 -.737E+03 -.110E+03 0.187E+03 0.715E+03 0.113E+02 -.275E+02 0.224E+02 0.110E-03 0.329E-03 0.136E-02
-.449E+02 -.195E+02 -.929E+03 0.189E+02 0.250E+02 0.955E+03 0.260E+02 -.544E+01 -.261E+02 -.177E-03 0.233E-03 0.146E-02
0.133E+03 -.957E+02 -.726E+03 -.166E+03 0.105E+03 0.759E+03 0.334E+02 -.900E+01 -.319E+02 -.622E-03 0.218E-03 0.105E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.151E-04 -.696E-04 -.515E-04
-.436E+02 -.176E+02 0.210E+03 0.474E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.114E-04 -.144E-04 -.157E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.640E-05 -.300E-04 -.317E-04
-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.279E-04 0.624E-04 -.229E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.471E-05 -.470E-04 -.333E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.187E-04 -.394E-04 -.876E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.193E-04 -.203E-04 -.103E-04
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.193E-04 0.708E-04 -.156E-03
-.348E+02 0.368E+02 -.272E+02 0.407E+02 -.396E+02 0.228E+02 -.588E+01 0.273E+01 0.430E+01 0.285E-04 -.524E-04 -.183E-04
0.443E+02 0.549E+02 -.981E+02 -.501E+02 -.596E+02 0.949E+02 0.581E+01 0.466E+01 0.318E+01 -.151E-04 -.927E-04 0.447E-04
0.445E+02 -.782E+02 -.147E+03 -.492E+02 0.850E+02 0.146E+03 0.471E+01 -.684E+01 0.414E+00 -.963E-04 -.354E-04 0.143E-03
-.239E+02 0.753E+02 -.164E+03 0.263E+02 -.832E+02 0.165E+03 -.234E+01 0.781E+01 -.564E+00 0.401E-04 0.119E-04 0.267E-03
0.342E+02 0.260E+01 -.200E+03 -.385E+02 -.569E+01 0.206E+03 0.434E+01 0.311E+01 -.632E+01 0.152E-04 0.371E-04 0.313E-03
-.912E+02 -.167E+00 -.160E+03 0.993E+02 0.288E+00 0.161E+03 -.817E+01 -.577E-01 -.108E+01 -.427E-04 0.461E-04 0.187E-03
-.591E+02 0.554E+01 -.137E+03 0.663E+02 -.774E+01 0.139E+03 -.758E+01 0.229E+01 -.142E+01 -.143E-03 0.426E-04 0.140E-03
0.275E+02 -.292E+02 -.640E+02 -.284E+02 0.296E+02 0.552E+02 0.647E+00 -.348E+00 0.844E+01 -.846E-04 0.558E-04 0.295E-03
-----------------------------------------------------------------------------------------------
-.140E+03 -.348E+02 0.991E+02 0.529E-12 0.462E-13 -.320E-12 0.140E+03 0.349E+02 -.991E+02 -.386E-03 0.885E-03 0.234E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039680 0.110622 0.014880
3.63426 1.19171 7.19257 -0.079035 -0.055164 -0.099334
2.92195 0.84946 14.23974 -0.009898 0.000278 0.009348
0.97123 3.85722 3.50329 -0.011029 -0.027009 -0.042469
0.90298 3.70573 10.83359 -0.083985 0.529454 -0.631225
3.41744 3.59745 5.35298 -0.004715 0.013148 -0.097725
3.35462 3.36125 12.55886 0.011002 0.020552 0.032701
1.24822 6.13428 8.94548 -0.104640 -0.188927 0.227607
3.69168 6.06675 7.18110 -0.042658 0.004261 0.025124
3.28520 5.74648 14.50371 -0.010961 -0.017221 -0.020261
1.09875 8.71490 3.43082 -0.001729 -0.012971 -0.056972
0.85291 8.51974 10.85694 0.483635 -0.384013 -0.019889
3.49687 8.47842 5.34982 -0.015098 -0.037467 -0.101947
3.37740 8.15126 12.63525 -0.013711 -0.013340 0.036181
6.08082 1.67149 9.05690 0.023168 -0.043095 -0.242937
8.46497 0.94761 7.21716 0.066624 -0.032185 -0.137073
7.93348 1.19894 14.45558 -0.026495 -0.000913 -0.012398
5.80672 3.57953 3.47663 0.042863 -0.014568 -0.030038
5.83939 4.12208 10.79654 -0.243380 0.869453 -0.187734
8.24510 3.37049 5.37307 0.017883 0.064573 -0.101060
8.17206 3.45506 12.55806 -0.022272 -0.014254 -0.016819
6.15272 6.59847 9.01979 -0.057771 -0.092481 0.092863
8.52731 5.87548 7.14392 0.070287 0.016398 0.008283
8.01308 6.38039 15.20824 0.021576 -0.044681 -0.075213
5.87792 8.45681 3.45466 0.041352 -0.007493 -0.019364
5.74215 8.99612 10.84903 0.391120 -0.657997 0.578847
8.34349 8.26946 5.30158 -0.000352 0.008592 -0.124463
8.20600 8.35829 12.75514 -0.007504 -0.082667 0.003782
9.42305 3.77105 15.24792 0.000709 0.018442 0.031060
5.27992 2.06962 15.17009 -0.000180 -0.003799 -0.020295
5.60605 4.95566 16.21978 0.192299 0.006117 0.012872
0.68906 0.15158 2.41805 -0.010881 -0.018652 0.026152
0.78567 0.28331 10.26951 -0.077428 -0.056001 0.070206
2.92915 2.34931 6.28508 0.005800 0.001392 0.045072
2.90352 1.80731 12.91113 -0.030384 0.024075 0.011971
1.49618 2.62137 2.51760 0.004153 0.040018 0.017077
1.51343 2.69829 9.71899 -0.030013 -0.181073 -0.073801
4.06631 4.77389 6.27283 0.022666 -0.068367 -0.002472
3.49297 4.24782 13.93014 0.075805 -0.101443 -0.001762
4.52441 3.01355 4.30959 0.028902 -0.022664 0.020673
4.36128 3.65678 11.25752 -0.465082 -0.661860 1.144943
2.16173 4.24702 4.55125 -0.035843 0.019798 0.027806
1.92942 3.96853 12.02528 0.014584 0.019875 0.004414
2.59657 0.68791 8.34404 0.013928 -0.006112 0.000638
1.44478 0.68837 14.90653 0.005499 -0.003368 0.012756
0.12807 1.41329 7.87155 -0.025797 0.021351 -0.002655
8.71996 2.26402 15.43917 0.024347 -0.014043 0.005438
0.48642 5.07362 2.56712 -0.004865 -0.018705 0.030841
0.68239 5.13945 10.10047 -0.287743 0.159996 -0.470140
2.99592 7.23511 6.28094 -0.012946 0.046843 -0.000942
3.77525 6.71060 13.27078 -0.012259 0.033866 -0.045480
1.60715 7.43449 2.49554 0.003031 0.005072 0.028256
1.39514 7.58721 9.65202 -0.062227 0.129241 -0.048799
4.10124 9.67208 6.28252 0.020707 -0.019885 0.034359
3.64949 9.20214 13.84299 -0.000517 0.012723 0.008524
4.63566 7.89038 4.34491 0.010442 0.003806 0.039726
4.27747 8.48321 11.32740 0.210357 -0.045163 -0.080053
2.26703 9.11407 4.49902 -0.012722 0.025327 0.041659
1.82401 8.34567 12.16492 -0.019233 0.049294 -0.012436
2.69151 5.62938 8.39388 0.067030 0.017785 -0.065872
0.27148 6.26216 7.65740 -0.016792 0.058795 -0.079485
9.02092 5.23551 15.92542 -0.053203 0.009875 -0.007309
5.42859 9.62889 2.44543 0.011737 -0.013935 0.018686
5.59987 0.78541 10.34024 0.071797 -0.062041 0.261859
7.95691 1.90265 6.00586 -0.025823 0.018166 0.051479
7.65273 1.97398 13.03720 0.005583 0.017278 0.014033
6.33020 2.31104 2.53359 -0.014590 0.025951 0.014102
6.41125 3.16724 9.60722 0.084763 -0.051576 0.210169
8.55761 4.33848 6.64003 -0.013727 -0.087223 -0.026012
9.01311 4.18195 13.72257 0.030748 0.005267 -0.025512
9.49345 3.21236 4.35201 0.045701 -0.033523 0.011046
9.21417 3.18482 11.40914 1.090559 -0.320823 -1.740214
6.97112 3.95283 4.55476 -0.038710 0.012524 0.022766
6.87562 4.25125 12.05098 -0.006188 -0.006319 -0.015529
7.38561 0.95345 8.42688 -0.095046 0.026745 0.093631
6.50473 0.93953 15.23311 -0.024812 0.005526 -0.042970
4.94423 1.81539 7.91366 0.082743 0.016207 0.100487
3.81415 1.45398 15.48811 0.010097 0.028882 -0.050578
5.39188 4.76836 2.47371 -0.006422 -0.005685 -0.001849
5.71996 5.64559 10.25988 -0.201912 0.060230 -0.333853
8.04192 6.78240 5.88734 -0.034201 0.038354 0.011066
8.24397 7.01425 13.69806 0.024130 0.007670 0.010103
6.37031 7.17392 2.51569 0.011812 0.021242 0.019805
6.31022 8.09821 9.62411 -0.009180 0.136929 -0.030975
8.65981 9.20799 6.59356 0.012143 -0.016555 0.032793
8.64480 9.54979 13.90800 0.036856 0.020923 -0.015042
9.59077 8.13619 4.28109 0.057801 -0.027454 0.028157
9.11864 8.07752 11.38299 -0.611170 0.562318 1.503360
7.07350 8.86620 4.48648 -0.048312 0.039488 0.008227
6.75194 8.83298 12.16378 0.020600 0.007950 0.013079
7.55532 6.06459 8.42570 -0.028523 -0.005302 0.006581
6.60843 5.55918 15.07938 -0.023710 -0.014251 -0.092236
5.06044 6.64361 7.82687 0.015826 0.024410 -0.034918
4.18727 5.70779 15.89834 -0.020135 0.040579 0.000175
5.54932 3.32354 16.15135 0.060183 0.010596 -0.081599
5.24576 2.54063 13.58468 -0.017197 -0.086015 0.008908
8.05843 7.54675 16.35537 -0.054067 -0.048242 -0.011019
1.20355 3.55767 15.75248 0.028770 -0.010978 0.003935
1.80791 6.32440 14.86994 -0.031181 -0.041595 0.028173
6.17515 5.28122 17.72907 0.026461 0.073387 -0.120030
3.89332 6.38020 18.62152 0.062876 0.105463 0.819763
0.99677 1.09538 2.51430 0.003678 -0.015169 -0.015010
1.93781 2.90544 1.70088 0.007840 -0.015251 -0.007888
0.92650 5.96792 2.56807 0.010572 0.010866 -0.013367
2.03831 7.68318 1.66149 0.000783 -0.016946 0.000725
5.76374 0.82128 2.53251 0.003469 -0.014587 -0.029414
6.70644 2.57656 1.67841 0.000045 -0.011672 0.000334
5.76637 5.69054 2.53888 0.013513 0.017671 -0.013184
6.75992 7.42664 1.66255 0.003909 -0.020183 0.002052
6.00059 2.18543 13.06268 -0.010648 0.002792 -0.051226
0.75642 0.12576 14.49867 0.021291 -0.000178 -0.003953
7.49892 8.33688 16.27537 -0.009110 -0.052146 -0.045833
1.46270 2.61562 15.80596 0.042537 -0.032976 0.011446
1.31688 5.93980 15.61802 0.067385 0.020048 0.092202
7.14451 5.27958 17.82460 -0.061342 0.063122 0.035609
4.82263 6.10097 18.77157 -0.349270 0.096495 0.024041
3.84841 6.41159 17.65703 -0.247036 0.100106 -0.372216
-----------------------------------------------------------------------------------
total drift: 0.037887 0.072015 0.012731
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9697469203 eV
energy without entropy= -846.9813427870 energy(sigma->0) = -846.97361221
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.925 0.472 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.969 0.493 2.084
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.622 0.982 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.477 2.051
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.030
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 0.903 0.442 1.947
29 0.625 0.960 0.477 2.062
30 0.629 0.978 0.494 2.101
31 0.625 0.971 0.491 2.087
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.227
35 1.237 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.238
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.233 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
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 1.237 2.997 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.968 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 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 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.241 2.984 0.007 4.231
93 1.231 3.007 0.005 4.242
94 1.237 2.975 0.006 4.217
95 1.234 2.993 0.005 4.232
96 1.244 2.985 0.010 4.239
97 1.243 2.957 0.010 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.964 0.010 4.217
100 1.241 2.964 0.010 4.215
101 1.249 2.943 0.015 4.207
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.151 0.006 0.000 0.157
116 0.153 0.006 0.000 0.159
117 0.159 0.006 0.000 0.165
--------------------------------------------------
tot 108.13 239.35 16.13 363.62
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): 1072.519
User time (sec): 886.436
System time (sec): 186.083
Elapsed time (sec): 1073.511
Maximum memory used (kb): 943372.
Average memory used (kb): N/A
Minor page faults: 318590
Major page faults: 0
Voluntary context switches: 22904