./iterations/neb0_image03_iter45_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 10:41:30
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 0.302 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.345 0.346 0.537- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.540- 51 1.62 55 1.62 57 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.122 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.821 0.657 0.650- 92 1.63 97 1.64 82 1.66 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.857 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.542 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.507 0.696- 92 1.63 95 1.63 100 1.64 94 1.66
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 0.435 0.595- 10 1.62 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.231 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 0.386 0.689 0.567- 14 1.62 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.62
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.861 0.519- 14 1.64 12 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.925 0.538 0.679- 29 1.67 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.201 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.429 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.147 0.662- 30 1.62 3 1.65
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 0.841 0.719 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.979 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.675 0.576 0.648- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 0.680- 31 1.66 10 1.67
95 0.564 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.581- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.365 0.673- 113 0.98 29 1.62
99 0.184 0.646 0.633- 114 0.97 10 1.63
100 0.640 0.526 0.760- 115 0.97 31 1.64
101 0.402 0.664 0.791- 116 0.97 117 0.99
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.616 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.125 0.611 0.663- 99 0.97
115 0.740 0.533 0.763- 100 0.97
116 0.489 0.618 0.798- 101 0.97
117 0.394 0.664 0.749- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301507020 0.087051150 0.608267260
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344715270 0.346141840 0.536558390
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337091100 0.588685850 0.619890020
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346492970 0.836624990 0.539636730
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813916900 0.122251880 0.616814530
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837884750 0.353272580 0.535873250
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820626930 0.656660400 0.650070950
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841337120 0.857088430 0.544400940
0.965915600 0.386617800 0.650809470
0.541529380 0.213369440 0.648455490
0.576047520 0.507120560 0.695669660
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301110690 0.186257990 0.551918160
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359751410 0.435228970 0.595360560
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197862910 0.406946190 0.513568600
0.266469850 0.070596270 0.356161400
0.150103300 0.071272810 0.636903140
0.013143400 0.145037230 0.335993460
0.895439390 0.231415640 0.658564680
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.385705330 0.688586470 0.566967430
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375625360 0.944171020 0.591204860
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187378480 0.860845910 0.519446270
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924573070 0.537695750 0.679478840
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785073540 0.200905850 0.556048490
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922572080 0.428903480 0.585845450
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705368370 0.435748200 0.514325980
0.757940430 0.097847130 0.359697430
0.667957270 0.097703750 0.650738150
0.507396410 0.186302410 0.337791170
0.392391680 0.147496740 0.661858770
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.841211660 0.719217520 0.584915390
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886739230 0.979118700 0.593683220
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692693640 0.906570040 0.519124740
0.775356140 0.622372230 0.359647080
0.674506140 0.576066200 0.647547080
0.519321740 0.681792840 0.334086530
0.428583730 0.584462010 0.679900040
0.563554690 0.341030170 0.691034180
0.540907510 0.265893910 0.581379400
0.828751300 0.777766760 0.698611930
0.121949700 0.365487700 0.672981320
0.183534790 0.646339840 0.632732000
0.640244920 0.525669460 0.759992330
0.402070000 0.663930010 0.790758900
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
0.615903850 0.226039450 0.558736160
0.080146290 0.013762890 0.619086690
0.768682820 0.857041740 0.694913960
0.149361750 0.268959460 0.674927750
0.124886660 0.611407200 0.662984060
0.739623180 0.533186060 0.762778880
0.489138670 0.618064710 0.798120970
0.393770070 0.664109070 0.748697410
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
0.30150702 0.08705115 0.60826726
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34471527 0.34614184 0.53655839
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33709110 0.58868585 0.61989002
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34649297 0.83662499 0.53963673
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81391690 0.12225188 0.61681453
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83788475 0.35327258 0.53587325
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82062693 0.65666040 0.65007095
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84133712 0.85708843 0.54440094
0.96591560 0.38661780 0.65080947
0.54152938 0.21336944 0.64845549
0.57604752 0.50712056 0.69566966
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30111069 0.18625799 0.55191816
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35975141 0.43522897 0.59536056
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19786291 0.40694619 0.51356860
0.26646985 0.07059627 0.35616140
0.15010330 0.07127281 0.63690314
0.01314340 0.14503723 0.33599346
0.89543939 0.23141564 0.65856468
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38570533 0.68858647 0.56696743
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37562536 0.94417102 0.59120486
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18737848 0.86084591 0.51944627
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92457307 0.53769575 0.67947884
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78507354 0.20090585 0.55604849
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92257208 0.42890348 0.58584545
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70536837 0.43574820 0.51432598
0.75794043 0.09784713 0.35969743
0.66795727 0.09770375 0.65073815
0.50739641 0.18630241 0.33779117
0.39239168 0.14749674 0.66185877
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84121166 0.71921752 0.58491539
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88673923 0.97911870 0.59368322
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69269364 0.90657004 0.51912474
0.77535614 0.62237223 0.35964708
0.67450614 0.57606620 0.64754708
0.51932174 0.68179284 0.33408653
0.42858373 0.58446201 0.67990004
0.56355469 0.34103017 0.69103418
0.54090751 0.26589391 0.58137940
0.82875130 0.77776676 0.69861193
0.12194970 0.36548770 0.67298132
0.18353479 0.64633984 0.63273200
0.64024492 0.52566946 0.75999233
0.40207000 0.66393001 0.79075890
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
0.61590385 0.22603945 0.55873616
0.08014629 0.01376289 0.61908669
0.76868282 0.85704174 0.69491396
0.14936175 0.26895946 0.67492775
0.12488666 0.61140720 0.66298406
0.73962318 0.53318606 0.76277888
0.48913867 0.61806471 0.79812097
0.39377007 0.66410907 0.74869741
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93798089 0.84825426 14.25029072
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35901590 3.37291685 12.57031826
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28472355 5.73634330 14.52258502
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37633838 8.15234162 12.64243663
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93106673 1.19126144 14.45053343
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16461713 3.44240107 12.55426702
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99645141 6.39870907 15.22965419
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19825813 8.35174393 12.75405101
9.41219070 3.76732756 15.24695600
5.27683557 2.07914010 15.19180771
5.61319137 4.94154502 16.29792618
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93411892 1.81495746 12.93016204
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50553286 4.24101036 13.94791668
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92803951 3.96541390 12.03172082
2.59656749 0.68791265 8.34403531
1.46265459 0.69450507 14.92116295
0.12807350 1.41328918 7.87154726
8.72544796 2.25498805 15.42864258
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.75843616 6.70980691 13.28273152
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66021371 9.20030455 13.85055827
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82587587 8.38835802 12.16942099
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00933586 5.23947945 15.91861283
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65000780 1.95769089 13.02692609
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98983757 4.17937276 13.72499973
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87333512 4.24606990 12.04946448
7.38561409 0.95345375 8.42687629
6.50878939 0.95205661 15.24528514
4.94423299 1.81539030 7.91366344
3.82359010 1.43725543 15.50581547
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.19703560 7.00828566 13.70321058
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64067081 9.54084593 13.90862050
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74982849 8.83390857 12.16188829
7.55531834 6.06459417 8.42569670
6.57260367 5.61337339 15.17052578
5.06043722 6.64360761 7.82687232
4.17625701 5.69518485 15.92848057
5.49145724 3.32310711 16.18932764
5.27077587 2.59095535 13.62037054
8.07561787 7.57880819 16.36685674
1.18831690 3.56142910 15.76639101
1.78842172 6.29814223 14.82344282
6.23875138 5.12229143 17.80485711
3.91789874 6.46954648 18.52564647
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
6.00156420 2.20260073 13.08989196
0.78097110 0.13411000 14.50376487
7.49029138 8.35128897 16.28022188
1.45542869 2.62082705 15.81199135
1.21693558 5.95774741 15.53217840
7.20712495 5.19553559 17.87013951
4.76632372 6.02262031 18.69812269
3.83702157 6.47129129 17.54024334
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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 1353
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) : 0.4235741E+04 (-0.2386689E+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 = 46008.69099817
-Hartree energ DENC = -76112.47036106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12296873
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01885219
eigenvalues EBANDS = -1933.68111294
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.74126149 eV
energy without entropy = 4235.72240930 energy(sigma->0) = 4235.73497742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665867E+04 (-0.4566498E+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 = 46008.69099817
-Hartree energ DENC = -76112.47036106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12296873
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02317862
eigenvalues EBANDS = -6599.55236491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.12566406 eV
energy without entropy = -430.14884268 energy(sigma->0) = -430.13339027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129281E+03 (-0.5107143E+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 = 46008.69099817
-Hartree energ DENC = -76112.47036106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12296873
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01186002
eigenvalues EBANDS = -7112.46915248
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.05377022 eV
energy without entropy = -943.06563024 energy(sigma->0) = -943.05772356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1224361E+02 (-0.1219822E+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 = 46008.69099817
-Hartree energ DENC = -76112.47036106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12296873
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01181109
eigenvalues EBANDS = -7124.71271821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29738488 eV
energy without entropy = -955.30919597 energy(sigma->0) = -955.30132191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3964080E+00 (-0.3958845E+00)
number of electron 559.9999803 magnetization
augmentation part 51.8939061 magnetization
Broyden mixing:
rms(total) = 0.81266E+01 rms(broyden)= 0.81210E+01
rms(prec ) = 0.84382E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -76112.47036106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12296873
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01180215
eigenvalues EBANDS = -7125.10911726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.69379287 eV
energy without entropy = -955.70559503 energy(sigma->0) = -955.69772692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081082E+03 (-0.4706251E+02)
number of electron 559.9999842 magnetization
augmentation part 42.2540368 magnetization
Broyden mixing:
rms(total) = 0.37645E+01 rms(broyden)= 0.37622E+01
rms(prec ) = 0.37972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
1.1351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77414.83530147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06627618
PAW double counting = 45921.19998460 -45524.57758604
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.85868443
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58554618 eV
energy without entropy = -847.59714201 energy(sigma->0) = -847.58941146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4637691E+00 (-0.1446741E+01)
number of electron 559.9999844 magnetization
augmentation part 41.5714679 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14612E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
1.2786 1.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77621.48894808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22899749
PAW double counting = 65606.98912031 -65210.04806331
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.22264851
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.12177710 eV
energy without entropy = -847.13337295 energy(sigma->0) = -847.12564238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3337256E+00 (-0.9676963E-01)
number of electron 559.9999843 magnetization
augmentation part 41.7861777 magnetization
Broyden mixing:
rms(total) = 0.59354E+00 rms(broyden)= 0.59352E+00
rms(prec ) = 0.61078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
1.0861 1.0861 2.4972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77716.48571443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17492336
PAW double counting = 75639.03669619 -75242.15173818
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.78198345
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.78805150 eV
energy without entropy = -846.79964736 energy(sigma->0) = -846.79191679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4546456E-01 (-0.4094658E-01)
number of electron 559.9999843 magnetization
augmentation part 41.7109119 magnetization
Broyden mixing:
rms(total) = 0.85583E-01 rms(broyden)= 0.85537E-01
rms(prec ) = 0.96112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4994
2.5213 1.0372 1.0372 1.4019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77838.64611204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07148786
PAW double counting = 83475.40489830 -83079.10139256
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.89123352
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74258694 eV
energy without entropy = -846.75418280 energy(sigma->0) = -846.74645223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6933115E-02 (-0.7544243E-02)
number of electron 559.9999843 magnetization
augmentation part 41.6673618 magnetization
Broyden mixing:
rms(total) = 0.60359E-01 rms(broyden)= 0.60329E-01
rms(prec ) = 0.68398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
2.5529 1.6412 1.0253 1.0253 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77861.36442336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63395444
PAW double counting = 83059.55221330 -82663.21343813
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.77759133
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74952005 eV
energy without entropy = -846.76111591 energy(sigma->0) = -846.75338534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.4183022E-04 (-0.6748062E-03)
number of electron 559.9999843 magnetization
augmentation part 41.6809458 magnetization
Broyden mixing:
rms(total) = 0.34890E-01 rms(broyden)= 0.34887E-01
rms(prec ) = 0.43531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.5106 2.2052 1.0343 1.0343 1.0089 1.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77871.24381917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73015217
PAW double counting = 82854.84270436 -82458.42523729
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.07304332
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74947822 eV
energy without entropy = -846.76107408 energy(sigma->0) = -846.75334351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1347632E-02 (-0.7044407E-03)
number of electron 559.9999843 magnetization
augmentation part 41.6811891 magnetization
Broyden mixing:
rms(total) = 0.12028E-01 rms(broyden)= 0.12016E-01
rms(prec ) = 0.21115E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
2.9300 2.5226 1.1420 1.1420 0.9019 0.9172 0.9172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77887.58961910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87193304
PAW double counting = 82531.12161170 -82134.63880273
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.93571379
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75082586 eV
energy without entropy = -846.76242172 energy(sigma->0) = -846.75469114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.3558399E-02 (-0.4545741E-03)
number of electron 559.9999843 magnetization
augmentation part 41.6863577 magnetization
Broyden mixing:
rms(total) = 0.13649E-01 rms(broyden)= 0.13643E-01
rms(prec ) = 0.17764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5007
3.1235 2.5427 1.1273 1.1273 1.1456 1.1456 0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77899.94644430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94106100
PAW double counting = 82420.63732193 -82024.10331318
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.70277473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75438426 eV
energy without entropy = -846.76598012 energy(sigma->0) = -846.75824954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4321022E-02 (-0.3092013E-03)
number of electron 559.9999843 magnetization
augmentation part 41.6866003 magnetization
Broyden mixing:
rms(total) = 0.96560E-02 rms(broyden)= 0.96476E-02
rms(prec ) = 0.12452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5706
3.4076 2.4854 2.0056 1.1331 1.1331 0.9053 1.0393 1.0128 1.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77907.10260052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96480365
PAW double counting = 82467.04549317 -82070.50834829
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.57781831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75870528 eV
energy without entropy = -846.77030114 energy(sigma->0) = -846.76257057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4595396E-02 (-0.1111598E-03)
number of electron 559.9999843 magnetization
augmentation part 41.6837700 magnetization
Broyden mixing:
rms(total) = 0.34396E-02 rms(broyden)= 0.34336E-02
rms(prec ) = 0.55236E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
4.7128 2.7401 2.4997 1.0945 1.0945 1.0656 1.0656 0.9065 0.9065 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77914.70721508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00044305
PAW double counting = 82557.75154756 -82161.22407710
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5296.00376413
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76330067 eV
energy without entropy = -846.77489654 energy(sigma->0) = -846.76716596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2589890E-02 (-0.4561351E-04)
number of electron 559.9999843 magnetization
augmentation part 41.6827980 magnetization
Broyden mixing:
rms(total) = 0.38098E-02 rms(broyden)= 0.38084E-02
rms(prec ) = 0.44953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7162
5.3032 2.8397 2.4710 1.0489 1.0489 1.2358 1.0111 1.0111 1.1183 0.8656
0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77919.32603012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00555104
PAW double counting = 82585.72116669 -82189.19747602
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.38886717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76589056 eV
energy without entropy = -846.77748643 energy(sigma->0) = -846.76975585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1081873E-02 (-0.2390755E-04)
number of electron 559.9999843 magnetization
augmentation part 41.6828425 magnetization
Broyden mixing:
rms(total) = 0.26400E-02 rms(broyden)= 0.26380E-02
rms(prec ) = 0.31068E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6939
5.5896 2.8240 2.4626 1.3669 1.0256 1.0256 1.1438 1.1438 1.0464 1.0464
0.8260 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77920.51612277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99974719
PAW double counting = 82570.01500719 -82173.49223792
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.19313115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76697244 eV
energy without entropy = -846.77856830 energy(sigma->0) = -846.77083773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2517
total energy-change (2. order) :-0.6540892E-03 (-0.3237348E-05)
number of electron 559.9999843 magnetization
augmentation part 41.6831585 magnetization
Broyden mixing:
rms(total) = 0.14589E-02 rms(broyden)= 0.14586E-02
rms(prec ) = 0.18479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8391
6.6738 3.1185 2.4853 2.4853 0.9703 0.9703 1.1785 1.1785 0.8730 0.9765
0.9765 1.0111 1.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77921.16746665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99682304
PAW double counting = 82559.42308333 -82162.90055250
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.53927877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76762653 eV
energy without entropy = -846.77922239 energy(sigma->0) = -846.77149181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.6037897E-03 (-0.4206682E-05)
number of electron 559.9999843 magnetization
augmentation part 41.6834966 magnetization
Broyden mixing:
rms(total) = 0.71250E-03 rms(broyden)= 0.71169E-03
rms(prec ) = 0.88105E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8441
7.0516 3.3897 2.5900 2.4795 0.9883 0.9883 1.1879 1.1879 1.0209 1.0209
1.0958 1.0958 0.8603 0.8603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77921.92991635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99399035
PAW double counting = 82551.85510612 -82155.33332057
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.77385489
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76823032 eV
energy without entropy = -846.77982618 energy(sigma->0) = -846.77209560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2724
total energy-change (2. order) :-0.1140049E-03 (-0.3362177E-05)
number of electron 559.9999843 magnetization
augmentation part 41.6832604 magnetization
Broyden mixing:
rms(total) = 0.67806E-03 rms(broyden)= 0.67689E-03
rms(prec ) = 0.76133E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8101
7.3177 3.5663 2.7970 2.4823 1.2240 1.2240 0.9823 0.9823 1.2021 1.0567
0.9249 0.9249 0.9387 0.8583 0.6706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77922.12172059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99648987
PAW double counting = 82553.46176777 -82156.94008711
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.58455928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76834432 eV
energy without entropy = -846.77994018 energy(sigma->0) = -846.77220961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4303233E-04 (-0.3379752E-06)
number of electron 559.9999843 magnetization
augmentation part 41.6833797 magnetization
Broyden mixing:
rms(total) = 0.58968E-03 rms(broyden)= 0.58964E-03
rms(prec ) = 0.63943E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
7.3909 3.7560 2.8135 2.4511 1.7012 0.9694 0.9694 1.1968 1.1968 0.9708
0.9708 1.0521 1.0521 0.8549 0.8606 0.8606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77922.18509824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99655680
PAW double counting = 82552.43809524 -82155.91534929
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.52235688
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76838735 eV
energy without entropy = -846.77998322 energy(sigma->0) = -846.77225264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2241832E-04 (-0.2215998E-06)
number of electron 559.9999843 magnetization
augmentation part 41.6834184 magnetization
Broyden mixing:
rms(total) = 0.27088E-03 rms(broyden)= 0.27076E-03
rms(prec ) = 0.30697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8865
7.7200 4.5901 2.9347 2.4937 2.2453 0.9851 0.9851 1.1666 1.1666 0.9772
0.9772 1.0907 1.0221 1.0221 1.0046 0.8447 0.8447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77922.23539593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99709341
PAW double counting = 82554.81780003 -82158.29443119
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.47324111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76840977 eV
energy without entropy = -846.78000563 energy(sigma->0) = -846.77227506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1010267E-04 (-0.1583294E-06)
number of electron 559.9999843 magnetization
augmentation part 41.6833761 magnetization
Broyden mixing:
rms(total) = 0.11857E-03 rms(broyden)= 0.11838E-03
rms(prec ) = 0.13980E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
7.7347 4.8282 2.8600 2.4638 2.4638 1.5486 0.9897 0.9897 1.1029 1.1029
1.1741 1.1741 0.9774 0.9774 0.9778 0.8622 0.8588 0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77922.30047823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99796766
PAW double counting = 82555.54198165 -82159.01832056
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.40933541
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76841987 eV
energy without entropy = -846.78001574 energy(sigma->0) = -846.77228516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2562520E-05 (-0.6387191E-07)
number of electron 559.9999843 magnetization
augmentation part 41.6833761 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46008.69099817
-Hartree energ DENC = -77922.33137944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99826380
PAW double counting = 82555.76546674 -82159.24200707
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.37853149
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.76842244 eV
energy without entropy = -846.78001830 energy(sigma->0) = -846.77228772
--------------------------------------------------------------------------------------------------------
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 -90.3407 2 -90.3172 3 -90.2384 4 -89.9559 5 -90.1154
6 -90.2306 7 -90.4494 8 -90.2105 9 -90.2596 10 -90.2663
11 -89.9280 12 -90.4865 13 -90.2178 14 -90.3942 15 -90.4772
16 -90.3001 17 -91.2376 18 -89.9694 19 -90.4206 20 -90.2025
21 -90.5202 22 -90.2659 23 -90.1907 24 -90.7586 25 -89.9481
26 -90.6049 27 -90.1962 28 -91.2505 29 -90.8533 30 -90.6483
31 -90.6380 32 -75.4397 33 -76.3622 34 -76.1653 35 -76.0442
36 -76.4529 37 -76.1567 38 -76.1572 39 -75.9645 40 -76.0663
41 -76.2664 42 -76.0758 43 -75.7670 44 -76.2184 45 -76.3620
46 -76.2219 47 -76.8277 48 -75.4682 49 -76.0194 50 -76.1167
51 -76.1837 52 -76.4200 53 -76.2340 54 -76.1727 55 -76.2204
56 -76.0540 57 -76.3465 58 -76.0554 59 -76.3737 60 -76.1440
61 -76.0950 62 -76.6130 63 -75.4684 64 -76.5312 65 -76.1474
66 -76.9896 67 -76.5047 68 -76.4544 69 -76.1322 70 -76.6654
71 -76.0777 72 -76.4160 73 -76.0622 74 -76.5921 75 -76.2947
76 -76.8111 77 -76.3087 78 -76.3872 79 -75.4932 80 -76.1377
81 -76.1021 82 -76.5972 83 -76.4866 84 -76.2689 85 -76.1753
86 -77.0041 87 -76.0532 88 -76.5962 89 -76.0442 90 -76.5433
91 -76.2017 92 -76.3896 93 -76.2091 94 -76.3615 95 -76.5903
96 -76.5587 97 -76.3938 98 -76.4055 99 -76.0309 100 -76.4627
101 -74.4562 102 -38.9271 103 -40.6601 104 -38.9627 105 -40.6130
106 -38.9403 107 -40.7073 108 -38.9681 109 -40.6860 110 -40.5036
111 -40.3820 112 -40.6179 113 -40.2816 114 -40.1340 115 -40.6992
116 -38.5386 117 -38.3772
E-fermi : -1.0475 XC(G=0): -6.1413 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4967 2.00000
2 -21.9058 2.00000
3 -21.8927 2.00000
4 -21.8046 2.00000
5 -21.6827 2.00000
6 -21.6397 2.00000
7 -21.5957 2.00000
8 -21.5040 2.00000
9 -21.5014 2.00000
10 -21.4263 2.00000
11 -21.3960 2.00000
12 -21.3800 2.00000
13 -21.3078 2.00000
14 -21.2585 2.00000
15 -21.1576 2.00000
16 -21.1327 2.00000
17 -21.1097 2.00000
18 -21.1054 2.00000
19 -21.0813 2.00000
20 -21.0455 2.00000
21 -20.9767 2.00000
22 -20.9210 2.00000
23 -20.8890 2.00000
24 -20.8102 2.00000
25 -20.7844 2.00000
26 -20.7598 2.00000
27 -20.6753 2.00000
28 -20.6082 2.00000
29 -20.5783 2.00000
30 -20.5375 2.00000
31 -20.4867 2.00000
32 -20.4544 2.00000
33 -20.4350 2.00000
34 -20.4229 2.00000
35 -20.3808 2.00000
36 -20.3430 2.00000
37 -20.3350 2.00000
38 -20.2982 2.00000
39 -20.2308 2.00000
40 -20.2027 2.00000
41 -20.1566 2.00000
42 -20.1451 2.00000
43 -20.1407 2.00000
44 -20.1021 2.00000
45 -20.0820 2.00000
46 -20.0312 2.00000
47 -20.0213 2.00000
48 -20.0060 2.00000
49 -19.9842 2.00000
50 -19.9692 2.00000
51 -19.9581 2.00000
52 -19.9226 2.00000
53 -19.9064 2.00000
54 -19.8800 2.00000
55 -19.8742 2.00000
56 -19.8283 2.00000
57 -19.8217 2.00000
58 -19.7932 2.00000
59 -19.7852 2.00000
60 -19.7700 2.00000
61 -19.7513 2.00000
62 -19.7108 2.00000
63 -19.6999 2.00000
64 -19.6874 2.00000
65 -19.6663 2.00000
66 -19.6557 2.00000
67 -19.5768 2.00000
68 -19.5561 2.00000
69 -19.5474 2.00000
70 -19.1026 2.00000
71 -11.7484 2.00000
72 -11.3381 2.00000
73 -11.2108 2.00000
74 -11.0386 2.00000
75 -10.9649 2.00000
76 -10.9430 2.00000
77 -10.9200 2.00000
78 -10.8059 2.00000
79 -10.7819 2.00000
80 -10.7686 2.00000
81 -10.5309 2.00000
82 -10.1630 2.00000
83 -10.0127 2.00000
84 -10.0119 2.00000
85 -9.9857 2.00000
86 -9.9752 2.00000
87 -9.9609 2.00000
88 -9.9112 2.00000
89 -9.8866 2.00000
90 -9.7648 2.00000
91 -9.6650 2.00000
92 -9.5486 2.00000
93 -9.2209 2.00000
94 -9.1229 2.00000
95 -8.9856 2.00000
96 -8.9436 2.00000
97 -8.8909 2.00000
98 -8.8487 2.00000
99 -8.8016 2.00000
100 -8.7676 2.00000
101 -8.7367 2.00000
102 -8.6983 2.00000
103 -8.6072 2.00000
104 -8.5620 2.00000
105 -8.5086 2.00000
106 -8.4170 2.00000
107 -8.3763 2.00000
108 -8.3166 2.00000
109 -8.2265 2.00000
110 -8.1534 2.00000
111 -8.1316 2.00000
112 -8.0652 2.00000
113 -8.0344 2.00000
114 -8.0242 2.00000
115 -8.0005 2.00000
116 -7.9777 2.00000
117 -7.9648 2.00000
118 -7.9476 2.00000
119 -7.9154 2.00000
120 -7.8968 2.00000
121 -7.8923 2.00000
122 -7.8670 2.00000
123 -7.8395 2.00000
124 -7.8045 2.00000
125 -7.7545 2.00000
126 -7.7162 2.00000
127 -7.7015 2.00000
128 -7.6680 2.00000
129 -7.6283 2.00000
130 -7.5681 2.00000
131 -7.5625 2.00000
132 -7.5431 2.00000
133 -7.4971 2.00000
134 -7.4895 2.00000
135 -7.4328 2.00000
136 -7.4000 2.00000
137 -7.2877 2.00000
138 -7.2470 2.00000
139 -7.2058 2.00000
140 -7.1442 2.00000
141 -6.9983 2.00000
142 -6.6881 2.00000
143 -6.3268 2.00000
144 -6.0562 2.00000
145 -5.9901 2.00000
146 -5.8540 2.00000
147 -5.7768 2.00000
148 -5.7554 2.00000
149 -5.7272 2.00000
150 -5.6747 2.00000
151 -5.6583 2.00000
152 -5.6407 2.00000
153 -5.5889 2.00000
154 -5.5635 2.00000
155 -5.5187 2.00000
156 -5.4985 2.00000
157 -5.4843 2.00000
158 -5.4662 2.00000
159 -5.4351 2.00000
160 -5.4131 2.00000
161 -5.4030 2.00000
162 -5.3800 2.00000
163 -5.3691 2.00000
164 -5.3419 2.00000
165 -5.2750 2.00000
166 -5.2587 2.00000
167 -5.2275 2.00000
168 -5.2052 2.00000
169 -5.1269 2.00000
170 -5.0922 2.00000
171 -5.0733 2.00000
172 -5.0628 2.00000
173 -5.0410 2.00000
174 -5.0258 2.00000
175 -5.0018 2.00000
176 -4.9596 2.00000
177 -4.9379 2.00000
178 -4.9261 2.00000
179 -4.8940 2.00000
180 -4.8789 2.00000
181 -4.8505 2.00000
182 -4.8392 2.00000
183 -4.8214 2.00000
184 -4.8175 2.00000
185 -4.7652 2.00000
186 -4.7540 2.00000
187 -4.7328 2.00000
188 -4.7234 2.00000
189 -4.7064 2.00000
190 -4.7039 2.00000
191 -4.6753 2.00000
192 -4.6441 2.00000
193 -4.6108 2.00000
194 -4.6026 2.00000
195 -4.5588 2.00000
196 -4.5236 2.00000
197 -4.5193 2.00000
198 -4.4897 2.00000
199 -4.4726 2.00000
200 -4.4547 2.00000
201 -4.4240 2.00000
202 -4.4063 2.00000
203 -4.3668 2.00000
204 -4.3562 2.00000
205 -4.3396 2.00000
206 -4.3179 2.00000
207 -4.3049 2.00000
208 -4.2713 2.00000
209 -4.2649 2.00000
210 -4.2388 2.00000
211 -4.2115 2.00000
212 -4.1595 2.00000
213 -4.1457 2.00000
214 -4.1170 2.00000
215 -4.0912 2.00000
216 -4.0646 2.00000
217 -4.0462 2.00000
218 -3.9969 2.00000
219 -3.9934 2.00000
220 -3.9574 2.00000
221 -3.9240 2.00000
222 -3.9190 2.00000
223 -3.8783 2.00000
224 -3.8684 2.00000
225 -3.8624 2.00000
226 -3.8501 2.00000
227 -3.8256 2.00000
228 -3.8086 2.00000
229 -3.7690 2.00000
230 -3.7549 2.00000
231 -3.7238 2.00000
232 -3.7143 2.00000
233 -3.6920 2.00000
234 -3.6711 2.00000
235 -3.6329 2.00000
236 -3.6237 2.00000
237 -3.5905 2.00000
238 -3.5704 2.00000
239 -3.5523 2.00000
240 -3.5117 2.00000
241 -3.4899 2.00000
242 -3.4885 2.00000
243 -3.4569 2.00000
244 -3.4473 2.00000
245 -3.4121 2.00000
246 -3.4094 2.00000
247 -3.3716 2.00000
248 -3.3420 2.00000
249 -3.3193 2.00000
250 -3.3107 2.00000
251 -3.2620 2.00000
252 -3.2549 2.00000
253 -3.2529 2.00000
254 -3.2120 2.00000
255 -3.2027 2.00000
256 -3.1902 2.00000
257 -3.1533 2.00000
258 -3.1272 2.00000
259 -3.1113 2.00000
260 -3.0949 2.00000
261 -3.0716 2.00000
262 -3.0513 2.00000
263 -3.0332 2.00000
264 -3.0186 2.00000
265 -3.0017 2.00000
266 -2.9812 2.00000
267 -2.9616 2.00000
268 -2.8910 2.00000
269 -2.8600 2.00000
270 -2.8398 2.00000
271 -2.8242 2.00000
272 -2.7506 2.00000
273 -2.7082 2.00000
274 -2.6766 2.00000
275 -2.6547 2.00000
276 -2.5619 2.00000
277 -2.5064 2.00000
278 -2.5015 2.00000
279 -2.4277 2.00000
280 -1.2159 2.00006
281 2.4972 -0.00000
282 3.1298 -0.00000
283 3.6119 -0.00000
284 4.0093 -0.00000
285 4.3167 0.00000
286 4.4704 0.00000
287 4.5036 0.00000
288 4.5393 0.00000
289 4.5895 0.00000
290 4.8212 0.00000
291 4.8471 0.00000
292 5.0719 0.00000
293 5.1473 0.00000
294 5.1781 0.00000
295 5.2279 0.00000
296 5.2781 0.00000
297 5.3176 0.00000
298 5.3865 0.00000
299 5.4479 0.00000
300 5.5050 0.00000
301 5.5959 0.00000
302 5.6185 0.00000
303 5.7043 0.00000
304 5.7314 0.00000
305 5.8467 0.00000
306 5.8860 0.00000
307 5.9283 0.00000
308 6.0101 0.00000
309 6.0686 0.00000
310 6.0970 0.00000
311 6.1888 0.00000
312 6.2115 0.00000
313 6.2229 0.00000
314 6.2347 0.00000
315 6.3105 0.00000
316 6.3321 0.00000
317 6.3609 0.00000
318 6.4132 0.00000
319 6.4302 0.00000
320 6.4906 0.00000
321 6.5103 0.00000
322 6.5554 0.00000
323 6.5863 0.00000
324 6.5961 0.00000
325 6.6138 0.00000
326 6.6493 0.00000
327 6.6603 0.00000
328 6.7426 0.00000
329 6.7574 0.00000
330 6.7788 0.00000
331 6.7997 0.00000
332 6.8156 0.00000
333 6.8535 0.00000
334 6.8756 0.00000
335 6.9035 0.00000
336 6.9211 0.00000
337 6.9619 0.00000
338 7.0049 0.00000
339 7.0439 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.4805 2.00000
2 -21.9782 2.00000
3 -21.8274 2.00000
4 -21.7773 2.00000
5 -21.7251 2.00000
6 -21.6392 2.00000
7 -21.5651 2.00000
8 -21.5347 2.00000
9 -21.4519 2.00000
10 -21.4040 2.00000
11 -21.3715 2.00000
12 -21.3418 2.00000
13 -21.3231 2.00000
14 -21.2954 2.00000
15 -21.2689 2.00000
16 -21.2536 2.00000
17 -21.2241 2.00000
18 -21.1953 2.00000
19 -21.0198 2.00000
20 -20.9938 2.00000
21 -20.8923 2.00000
22 -20.8404 2.00000
23 -20.8322 2.00000
24 -20.7904 2.00000
25 -20.7283 2.00000
26 -20.6973 2.00000
27 -20.6779 2.00000
28 -20.6305 2.00000
29 -20.6177 2.00000
30 -20.5695 2.00000
31 -20.5036 2.00000
32 -20.4740 2.00000
33 -20.4302 2.00000
34 -20.4102 2.00000
35 -20.3495 2.00000
36 -20.3458 2.00000
37 -20.2785 2.00000
38 -20.2453 2.00000
39 -20.2384 2.00000
40 -20.2092 2.00000
41 -20.1809 2.00000
42 -20.1627 2.00000
43 -20.1088 2.00000
44 -20.0933 2.00000
45 -20.0574 2.00000
46 -20.0340 2.00000
47 -20.0236 2.00000
48 -20.0140 2.00000
49 -19.9912 2.00000
50 -19.9817 2.00000
51 -19.9555 2.00000
52 -19.9370 2.00000
53 -19.9118 2.00000
54 -19.8934 2.00000
55 -19.8732 2.00000
56 -19.8402 2.00000
57 -19.8314 2.00000
58 -19.7850 2.00000
59 -19.7718 2.00000
60 -19.7689 2.00000
61 -19.7603 2.00000
62 -19.7462 2.00000
63 -19.7361 2.00000
64 -19.7121 2.00000
65 -19.6710 2.00000
66 -19.6520 2.00000
67 -19.5671 2.00000
68 -19.5559 2.00000
69 -19.5466 2.00000
70 -19.1028 2.00000
71 -11.5387 2.00000
72 -11.4134 2.00000
73 -11.2653 2.00000
74 -11.1234 2.00000
75 -11.0111 2.00000
76 -10.9634 2.00000
77 -10.7245 2.00000
78 -10.6880 2.00000
79 -10.6279 2.00000
80 -10.5987 2.00000
81 -10.5897 2.00000
82 -10.5340 2.00000
83 -10.4373 2.00000
84 -10.3930 2.00000
85 -10.0928 2.00000
86 -9.9666 2.00000
87 -9.8997 2.00000
88 -9.8140 2.00000
89 -9.6532 2.00000
90 -9.3686 2.00000
91 -9.2996 2.00000
92 -9.2420 2.00000
93 -9.2123 2.00000
94 -9.1988 2.00000
95 -9.1797 2.00000
96 -9.1346 2.00000
97 -9.1071 2.00000
98 -8.9841 2.00000
99 -8.7995 2.00000
100 -8.7584 2.00000
101 -8.7525 2.00000
102 -8.6978 2.00000
103 -8.6837 2.00000
104 -8.5774 2.00000
105 -8.5111 2.00000
106 -8.3941 2.00000
107 -8.3053 2.00000
108 -8.2886 2.00000
109 -8.2018 2.00000
110 -8.1608 2.00000
111 -8.1133 2.00000
112 -8.0548 2.00000
113 -8.0357 2.00000
114 -8.0278 2.00000
115 -8.0133 2.00000
116 -7.9851 2.00000
117 -7.9442 2.00000
118 -7.9359 2.00000
119 -7.8910 2.00000
120 -7.8693 2.00000
121 -7.8512 2.00000
122 -7.8347 2.00000
123 -7.8090 2.00000
124 -7.7637 2.00000
125 -7.7582 2.00000
126 -7.7414 2.00000
127 -7.7199 2.00000
128 -7.6868 2.00000
129 -7.6660 2.00000
130 -7.5921 2.00000
131 -7.5844 2.00000
132 -7.5622 2.00000
133 -7.5258 2.00000
134 -7.4768 2.00000
135 -7.4438 2.00000
136 -7.4288 2.00000
137 -7.3425 2.00000
138 -7.2344 2.00000
139 -7.2000 2.00000
140 -7.1068 2.00000
141 -6.9800 2.00000
142 -6.7309 2.00000
143 -6.2515 2.00000
144 -6.0865 2.00000
145 -5.9857 2.00000
146 -5.8660 2.00000
147 -5.8044 2.00000
148 -5.7298 2.00000
149 -5.7112 2.00000
150 -5.7044 2.00000
151 -5.6835 2.00000
152 -5.6384 2.00000
153 -5.5980 2.00000
154 -5.5636 2.00000
155 -5.5372 2.00000
156 -5.4920 2.00000
157 -5.4582 2.00000
158 -5.4059 2.00000
159 -5.3795 2.00000
160 -5.3768 2.00000
161 -5.3555 2.00000
162 -5.3378 2.00000
163 -5.3144 2.00000
164 -5.2762 2.00000
165 -5.2652 2.00000
166 -5.2414 2.00000
167 -5.2094 2.00000
168 -5.1898 2.00000
169 -5.1690 2.00000
170 -5.1422 2.00000
171 -5.1389 2.00000
172 -5.0886 2.00000
173 -5.0732 2.00000
174 -5.0652 2.00000
175 -5.0292 2.00000
176 -5.0251 2.00000
177 -4.9988 2.00000
178 -4.9840 2.00000
179 -4.9446 2.00000
180 -4.8998 2.00000
181 -4.8638 2.00000
182 -4.8526 2.00000
183 -4.8346 2.00000
184 -4.7929 2.00000
185 -4.7756 2.00000
186 -4.7592 2.00000
187 -4.7096 2.00000
188 -4.6971 2.00000
189 -4.6845 2.00000
190 -4.6624 2.00000
191 -4.6458 2.00000
192 -4.5996 2.00000
193 -4.5592 2.00000
194 -4.5358 2.00000
195 -4.5310 2.00000
196 -4.5221 2.00000
197 -4.5047 2.00000
198 -4.4897 2.00000
199 -4.4723 2.00000
200 -4.4395 2.00000
201 -4.4174 2.00000
202 -4.3810 2.00000
203 -4.3710 2.00000
204 -4.3549 2.00000
205 -4.3219 2.00000
206 -4.3077 2.00000
207 -4.2956 2.00000
208 -4.2565 2.00000
209 -4.2517 2.00000
210 -4.2354 2.00000
211 -4.1891 2.00000
212 -4.1682 2.00000
213 -4.1540 2.00000
214 -4.1271 2.00000
215 -4.1047 2.00000
216 -4.0931 2.00000
217 -4.0771 2.00000
218 -4.0715 2.00000
219 -3.9844 2.00000
220 -3.9732 2.00000
221 -3.9287 2.00000
222 -3.8942 2.00000
223 -3.8919 2.00000
224 -3.8715 2.00000
225 -3.8493 2.00000
226 -3.8364 2.00000
227 -3.8308 2.00000
228 -3.8276 2.00000
229 -3.8024 2.00000
230 -3.7644 2.00000
231 -3.7560 2.00000
232 -3.7228 2.00000
233 -3.6939 2.00000
234 -3.6874 2.00000
235 -3.6824 2.00000
236 -3.6375 2.00000
237 -3.6201 2.00000
238 -3.5837 2.00000
239 -3.5558 2.00000
240 -3.5456 2.00000
241 -3.5123 2.00000
242 -3.4688 2.00000
243 -3.4622 2.00000
244 -3.4093 2.00000
245 -3.3899 2.00000
246 -3.3760 2.00000
247 -3.3529 2.00000
248 -3.3215 2.00000
249 -3.3046 2.00000
250 -3.2976 2.00000
251 -3.2854 2.00000
252 -3.2691 2.00000
253 -3.2486 2.00000
254 -3.2119 2.00000
255 -3.1956 2.00000
256 -3.1568 2.00000
257 -3.1267 2.00000
258 -3.1123 2.00000
259 -3.0962 2.00000
260 -3.0861 2.00000
261 -3.0828 2.00000
262 -3.0614 2.00000
263 -3.0339 2.00000
264 -3.0055 2.00000
265 -2.9978 2.00000
266 -2.9753 2.00000
267 -2.9360 2.00000
268 -2.8985 2.00000
269 -2.8935 2.00000
270 -2.8656 2.00000
271 -2.8258 2.00000
272 -2.7715 2.00000
273 -2.6892 2.00000
274 -2.6646 2.00000
275 -2.6344 2.00000
276 -2.5880 2.00000
277 -2.5159 2.00000
278 -2.5067 2.00000
279 -2.4685 2.00000
280 -1.2156 1.99937
281 2.7676 -0.00000
282 3.5623 -0.00000
283 3.6604 -0.00000
284 3.7244 -0.00000
285 3.9611 -0.00000
286 4.1782 -0.00000
287 4.3282 0.00000
288 4.6946 0.00000
289 4.7526 0.00000
290 4.7599 0.00000
291 4.8229 0.00000
292 4.8372 0.00000
293 4.8941 0.00000
294 5.0877 0.00000
295 5.1688 0.00000
296 5.3089 0.00000
297 5.3562 0.00000
298 5.4691 0.00000
299 5.5308 0.00000
300 5.6104 0.00000
301 5.6654 0.00000
302 5.7313 0.00000
303 5.7535 0.00000
304 5.7883 0.00000
305 5.8266 0.00000
306 5.8927 0.00000
307 5.9692 0.00000
308 5.9993 0.00000
309 6.0533 0.00000
310 6.1178 0.00000
311 6.1372 0.00000
312 6.1694 0.00000
313 6.2180 0.00000
314 6.2924 0.00000
315 6.3217 0.00000
316 6.3644 0.00000
317 6.3970 0.00000
318 6.4299 0.00000
319 6.5282 0.00000
320 6.5376 0.00000
321 6.5471 0.00000
322 6.5810 0.00000
323 6.6046 0.00000
324 6.6292 0.00000
325 6.6495 0.00000
326 6.6802 0.00000
327 6.7155 0.00000
328 6.7530 0.00000
329 6.7676 0.00000
330 6.7966 0.00000
331 6.8119 0.00000
332 6.8382 0.00000
333 6.8632 0.00000
334 6.8830 0.00000
335 6.9010 0.00000
336 6.9335 0.00000
337 6.9387 0.00000
338 6.9734 0.00000
339 7.0042 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4840 2.00000
2 -21.9261 2.00000
3 -21.8745 2.00000
4 -21.7841 2.00000
5 -21.7546 2.00000
6 -21.5898 2.00000
7 -21.5678 2.00000
8 -21.5161 2.00000
9 -21.4831 2.00000
10 -21.3930 2.00000
11 -21.3855 2.00000
12 -21.3585 2.00000
13 -21.3224 2.00000
14 -21.3036 2.00000
15 -21.2720 2.00000
16 -21.2313 2.00000
17 -21.2072 2.00000
18 -21.1398 2.00000
19 -21.0590 2.00000
20 -20.9931 2.00000
21 -20.9159 2.00000
22 -20.8845 2.00000
23 -20.8142 2.00000
24 -20.7888 2.00000
25 -20.7514 2.00000
26 -20.7154 2.00000
27 -20.6696 2.00000
28 -20.6171 2.00000
29 -20.5879 2.00000
30 -20.5537 2.00000
31 -20.5190 2.00000
32 -20.4872 2.00000
33 -20.4485 2.00000
34 -20.4077 2.00000
35 -20.3714 2.00000
36 -20.3148 2.00000
37 -20.2686 2.00000
38 -20.2461 2.00000
39 -20.2392 2.00000
40 -20.2171 2.00000
41 -20.2036 2.00000
42 -20.1518 2.00000
43 -20.1032 2.00000
44 -20.0708 2.00000
45 -20.0647 2.00000
46 -20.0309 2.00000
47 -20.0221 2.00000
48 -19.9867 2.00000
49 -19.9802 2.00000
50 -19.9687 2.00000
51 -19.9194 2.00000
52 -19.9130 2.00000
53 -19.9034 2.00000
54 -19.8859 2.00000
55 -19.8670 2.00000
56 -19.8597 2.00000
57 -19.8454 2.00000
58 -19.8109 2.00000
59 -19.8019 2.00000
60 -19.7870 2.00000
61 -19.7858 2.00000
62 -19.7668 2.00000
63 -19.6947 2.00000
64 -19.6714 2.00000
65 -19.6515 2.00000
66 -19.6298 2.00000
67 -19.6205 2.00000
68 -19.5924 2.00000
69 -19.5436 2.00000
70 -19.1027 2.00000
71 -11.5752 2.00000
72 -11.4668 2.00000
73 -11.2559 2.00000
74 -11.0786 2.00000
75 -10.9367 2.00000
76 -10.9253 2.00000
77 -10.7893 2.00000
78 -10.6923 2.00000
79 -10.6257 2.00000
80 -10.5507 2.00000
81 -10.5352 2.00000
82 -10.5258 2.00000
83 -10.5013 2.00000
84 -10.4754 2.00000
85 -10.0140 2.00000
86 -9.9500 2.00000
87 -9.9222 2.00000
88 -9.9060 2.00000
89 -9.4679 2.00000
90 -9.3831 2.00000
91 -9.3578 2.00000
92 -9.2971 2.00000
93 -9.2403 2.00000
94 -9.2248 2.00000
95 -9.1437 2.00000
96 -9.1363 2.00000
97 -9.1152 2.00000
98 -8.9116 2.00000
99 -8.8788 2.00000
100 -8.7718 2.00000
101 -8.6299 2.00000
102 -8.5847 2.00000
103 -8.5277 2.00000
104 -8.4839 2.00000
105 -8.4323 2.00000
106 -8.4058 2.00000
107 -8.3976 2.00000
108 -8.3749 2.00000
109 -8.3367 2.00000
110 -8.2964 2.00000
111 -8.2068 2.00000
112 -8.1798 2.00000
113 -8.0951 2.00000
114 -8.0449 2.00000
115 -8.0185 2.00000
116 -7.9826 2.00000
117 -7.9477 2.00000
118 -7.8917 2.00000
119 -7.8709 2.00000
120 -7.8588 2.00000
121 -7.8504 2.00000
122 -7.8094 2.00000
123 -7.7883 2.00000
124 -7.7706 2.00000
125 -7.7539 2.00000
126 -7.7419 2.00000
127 -7.7074 2.00000
128 -7.6734 2.00000
129 -7.6424 2.00000
130 -7.6273 2.00000
131 -7.6043 2.00000
132 -7.5393 2.00000
133 -7.5273 2.00000
134 -7.5081 2.00000
135 -7.4124 2.00000
136 -7.3897 2.00000
137 -7.3650 2.00000
138 -7.2301 2.00000
139 -7.2020 2.00000
140 -7.1647 2.00000
141 -7.0045 2.00000
142 -6.6805 2.00000
143 -6.2802 2.00000
144 -6.0615 2.00000
145 -6.0174 2.00000
146 -5.9035 2.00000
147 -5.7877 2.00000
148 -5.6997 2.00000
149 -5.6714 2.00000
150 -5.6360 2.00000
151 -5.6288 2.00000
152 -5.6018 2.00000
153 -5.5640 2.00000
154 -5.5592 2.00000
155 -5.5398 2.00000
156 -5.5028 2.00000
157 -5.4740 2.00000
158 -5.4445 2.00000
159 -5.4203 2.00000
160 -5.4042 2.00000
161 -5.3863 2.00000
162 -5.3471 2.00000
163 -5.3200 2.00000
164 -5.2743 2.00000
165 -5.2352 2.00000
166 -5.2091 2.00000
167 -5.1935 2.00000
168 -5.1736 2.00000
169 -5.1612 2.00000
170 -5.1274 2.00000
171 -5.1036 2.00000
172 -5.0877 2.00000
173 -5.0611 2.00000
174 -5.0351 2.00000
175 -5.0200 2.00000
176 -4.9848 2.00000
177 -4.9557 2.00000
178 -4.9462 2.00000
179 -4.9296 2.00000
180 -4.8748 2.00000
181 -4.8580 2.00000
182 -4.8305 2.00000
183 -4.8219 2.00000
184 -4.8026 2.00000
185 -4.7830 2.00000
186 -4.7702 2.00000
187 -4.7494 2.00000
188 -4.7288 2.00000
189 -4.7044 2.00000
190 -4.6764 2.00000
191 -4.6660 2.00000
192 -4.6545 2.00000
193 -4.6202 2.00000
194 -4.5922 2.00000
195 -4.5777 2.00000
196 -4.5460 2.00000
197 -4.5243 2.00000
198 -4.5048 2.00000
199 -4.4625 2.00000
200 -4.4285 2.00000
201 -4.4105 2.00000
202 -4.3834 2.00000
203 -4.3605 2.00000
204 -4.3444 2.00000
205 -4.3113 2.00000
206 -4.2914 2.00000
207 -4.2599 2.00000
208 -4.2333 2.00000
209 -4.2240 2.00000
210 -4.1819 2.00000
211 -4.1564 2.00000
212 -4.1507 2.00000
213 -4.1387 2.00000
214 -4.1276 2.00000
215 -4.0976 2.00000
216 -4.0758 2.00000
217 -4.0461 2.00000
218 -4.0356 2.00000
219 -4.0142 2.00000
220 -4.0037 2.00000
221 -3.9914 2.00000
222 -3.9535 2.00000
223 -3.9418 2.00000
224 -3.9340 2.00000
225 -3.9170 2.00000
226 -3.8752 2.00000
227 -3.8331 2.00000
228 -3.8188 2.00000
229 -3.7584 2.00000
230 -3.7340 2.00000
231 -3.7200 2.00000
232 -3.7022 2.00000
233 -3.6958 2.00000
234 -3.6653 2.00000
235 -3.6367 2.00000
236 -3.6205 2.00000
237 -3.6114 2.00000
238 -3.5977 2.00000
239 -3.5350 2.00000
240 -3.4996 2.00000
241 -3.4940 2.00000
242 -3.4582 2.00000
243 -3.4468 2.00000
244 -3.4290 2.00000
245 -3.4253 2.00000
246 -3.3639 2.00000
247 -3.3481 2.00000
248 -3.3346 2.00000
249 -3.3146 2.00000
250 -3.3016 2.00000
251 -3.2710 2.00000
252 -3.2555 2.00000
253 -3.2440 2.00000
254 -3.2262 2.00000
255 -3.2057 2.00000
256 -3.1885 2.00000
257 -3.1648 2.00000
258 -3.1482 2.00000
259 -3.1214 2.00000
260 -3.1101 2.00000
261 -3.0880 2.00000
262 -3.0543 2.00000
263 -3.0154 2.00000
264 -2.9993 2.00000
265 -2.9826 2.00000
266 -2.9631 2.00000
267 -2.9301 2.00000
268 -2.9217 2.00000
269 -2.8983 2.00000
270 -2.8919 2.00000
271 -2.8444 2.00000
272 -2.7541 2.00000
273 -2.6918 2.00000
274 -2.6580 2.00000
275 -2.6250 2.00000
276 -2.6144 2.00000
277 -2.5344 2.00000
278 -2.4830 2.00000
279 -2.4501 2.00000
280 -1.2162 2.00070
281 2.9781 -0.00000
282 3.2309 -0.00000
283 3.6238 -0.00000
284 3.6699 -0.00000
285 4.0608 -0.00000
286 4.0941 -0.00000
287 4.3804 0.00000
288 4.6328 0.00000
289 4.7404 0.00000
290 4.7795 0.00000
291 4.8302 0.00000
292 4.8331 0.00000
293 5.0569 0.00000
294 5.1777 0.00000
295 5.2915 0.00000
296 5.3105 0.00000
297 5.3924 0.00000
298 5.4766 0.00000
299 5.5232 0.00000
300 5.5795 0.00000
301 5.6378 0.00000
302 5.6409 0.00000
303 5.6868 0.00000
304 5.7627 0.00000
305 5.8776 0.00000
306 5.9012 0.00000
307 5.9162 0.00000
308 5.9661 0.00000
309 6.0193 0.00000
310 6.0652 0.00000
311 6.1663 0.00000
312 6.2124 0.00000
313 6.2291 0.00000
314 6.2909 0.00000
315 6.3660 0.00000
316 6.3918 0.00000
317 6.4228 0.00000
318 6.4397 0.00000
319 6.4596 0.00000
320 6.4950 0.00000
321 6.5225 0.00000
322 6.5302 0.00000
323 6.5933 0.00000
324 6.6232 0.00000
325 6.6518 0.00000
326 6.6832 0.00000
327 6.7091 0.00000
328 6.7331 0.00000
329 6.7486 0.00000
330 6.7848 0.00000
331 6.8032 0.00000
332 6.8202 0.00000
333 6.8552 0.00000
334 6.8886 0.00000
335 6.9133 0.00000
336 6.9597 0.00000
337 6.9611 0.00000
338 7.0387 0.00000
339 7.0556 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.4688 2.00000
2 -21.9527 2.00000
3 -21.8694 2.00000
4 -21.7465 2.00000
5 -21.6891 2.00000
6 -21.6772 2.00000
7 -21.5839 2.00000
8 -21.5209 2.00000
9 -21.4927 2.00000
10 -21.4568 2.00000
11 -21.4092 2.00000
12 -21.3831 2.00000
13 -21.3194 2.00000
14 -21.3005 2.00000
15 -21.2394 2.00000
16 -21.1944 2.00000
17 -21.1499 2.00000
18 -21.1245 2.00000
19 -21.0970 2.00000
20 -20.9991 2.00000
21 -20.9653 2.00000
22 -20.9243 2.00000
23 -20.8286 2.00000
24 -20.7947 2.00000
25 -20.7421 2.00000
26 -20.6955 2.00000
27 -20.6590 2.00000
28 -20.5897 2.00000
29 -20.5462 2.00000
30 -20.5094 2.00000
31 -20.4943 2.00000
32 -20.4483 2.00000
33 -20.4382 2.00000
34 -20.4017 2.00000
35 -20.3874 2.00000
36 -20.3473 2.00000
37 -20.2757 2.00000
38 -20.2359 2.00000
39 -20.2064 2.00000
40 -20.1458 2.00000
41 -20.1253 2.00000
42 -20.1184 2.00000
43 -20.1029 2.00000
44 -20.0932 2.00000
45 -20.0849 2.00000
46 -20.0707 2.00000
47 -20.0503 2.00000
48 -20.0160 2.00000
49 -19.9942 2.00000
50 -19.9721 2.00000
51 -19.9618 2.00000
52 -19.9192 2.00000
53 -19.9089 2.00000
54 -19.8915 2.00000
55 -19.8691 2.00000
56 -19.8557 2.00000
57 -19.8466 2.00000
58 -19.8163 2.00000
59 -19.8045 2.00000
60 -19.7840 2.00000
61 -19.7687 2.00000
62 -19.7549 2.00000
63 -19.7497 2.00000
64 -19.7331 2.00000
65 -19.6372 2.00000
66 -19.6212 2.00000
67 -19.6140 2.00000
68 -19.5909 2.00000
69 -19.5424 2.00000
70 -19.1028 2.00000
71 -11.4405 2.00000
72 -11.2457 2.00000
73 -11.1800 2.00000
74 -11.1333 2.00000
75 -11.0966 2.00000
76 -10.9321 2.00000
77 -10.8926 2.00000
78 -10.8561 2.00000
79 -10.7841 2.00000
80 -10.7247 2.00000
81 -10.5316 2.00000
82 -10.4466 2.00000
83 -10.3562 2.00000
84 -10.3140 2.00000
85 -10.0362 2.00000
86 -10.0104 2.00000
87 -9.8808 2.00000
88 -9.7551 2.00000
89 -9.5592 2.00000
90 -9.4945 2.00000
91 -9.4475 2.00000
92 -9.3094 2.00000
93 -9.2857 2.00000
94 -9.1535 2.00000
95 -9.1121 2.00000
96 -9.0094 2.00000
97 -8.9394 2.00000
98 -8.8475 2.00000
99 -8.8153 2.00000
100 -8.7849 2.00000
101 -8.7337 2.00000
102 -8.7146 2.00000
103 -8.6800 2.00000
104 -8.5322 2.00000
105 -8.4494 2.00000
106 -8.4272 2.00000
107 -8.3787 2.00000
108 -8.3567 2.00000
109 -8.3251 2.00000
110 -8.2611 2.00000
111 -8.1701 2.00000
112 -8.1609 2.00000
113 -8.0097 2.00000
114 -8.0040 2.00000
115 -7.9939 2.00000
116 -7.9684 2.00000
117 -7.9431 2.00000
118 -7.9272 2.00000
119 -7.9005 2.00000
120 -7.8680 2.00000
121 -7.8478 2.00000
122 -7.8292 2.00000
123 -7.7962 2.00000
124 -7.7924 2.00000
125 -7.7642 2.00000
126 -7.7223 2.00000
127 -7.6991 2.00000
128 -7.6685 2.00000
129 -7.6601 2.00000
130 -7.6397 2.00000
131 -7.6088 2.00000
132 -7.5394 2.00000
133 -7.5178 2.00000
134 -7.5058 2.00000
135 -7.4724 2.00000
136 -7.4036 2.00000
137 -7.3905 2.00000
138 -7.2183 2.00000
139 -7.1903 2.00000
140 -7.1326 2.00000
141 -6.9946 2.00000
142 -6.7285 2.00000
143 -6.2031 2.00000
144 -6.0809 2.00000
145 -5.9827 2.00000
146 -5.8838 2.00000
147 -5.7750 2.00000
148 -5.7720 2.00000
149 -5.6905 2.00000
150 -5.6354 2.00000
151 -5.6159 2.00000
152 -5.5912 2.00000
153 -5.5896 2.00000
154 -5.5405 2.00000
155 -5.5253 2.00000
156 -5.5150 2.00000
157 -5.4644 2.00000
158 -5.4327 2.00000
159 -5.3988 2.00000
160 -5.3572 2.00000
161 -5.3294 2.00000
162 -5.3249 2.00000
163 -5.2954 2.00000
164 -5.2723 2.00000
165 -5.2592 2.00000
166 -5.2477 2.00000
167 -5.2267 2.00000
168 -5.2075 2.00000
169 -5.1847 2.00000
170 -5.1532 2.00000
171 -5.1342 2.00000
172 -5.1038 2.00000
173 -5.0723 2.00000
174 -5.0380 2.00000
175 -5.0163 2.00000
176 -4.9541 2.00000
177 -4.9445 2.00000
178 -4.9308 2.00000
179 -4.9014 2.00000
180 -4.8716 2.00000
181 -4.8677 2.00000
182 -4.8395 2.00000
183 -4.8350 2.00000
184 -4.8206 2.00000
185 -4.7902 2.00000
186 -4.7757 2.00000
187 -4.7624 2.00000
188 -4.7465 2.00000
189 -4.7015 2.00000
190 -4.6781 2.00000
191 -4.6691 2.00000
192 -4.6352 2.00000
193 -4.6157 2.00000
194 -4.5785 2.00000
195 -4.5445 2.00000
196 -4.4912 2.00000
197 -4.4778 2.00000
198 -4.4616 2.00000
199 -4.4381 2.00000
200 -4.4245 2.00000
201 -4.3946 2.00000
202 -4.3773 2.00000
203 -4.3612 2.00000
204 -4.3312 2.00000
205 -4.2920 2.00000
206 -4.2879 2.00000
207 -4.2489 2.00000
208 -4.2331 2.00000
209 -4.2304 2.00000
210 -4.2097 2.00000
211 -4.2052 2.00000
212 -4.1726 2.00000
213 -4.1607 2.00000
214 -4.1590 2.00000
215 -4.1269 2.00000
216 -4.0866 2.00000
217 -4.0457 2.00000
218 -4.0184 2.00000
219 -3.9916 2.00000
220 -3.9807 2.00000
221 -3.9761 2.00000
222 -3.9504 2.00000
223 -3.9203 2.00000
224 -3.9138 2.00000
225 -3.8807 2.00000
226 -3.8789 2.00000
227 -3.8297 2.00000
228 -3.8270 2.00000
229 -3.7954 2.00000
230 -3.7902 2.00000
231 -3.7373 2.00000
232 -3.7273 2.00000
233 -3.7065 2.00000
234 -3.6940 2.00000
235 -3.6814 2.00000
236 -3.6462 2.00000
237 -3.6327 2.00000
238 -3.5888 2.00000
239 -3.5729 2.00000
240 -3.5401 2.00000
241 -3.5230 2.00000
242 -3.5051 2.00000
243 -3.4503 2.00000
244 -3.4120 2.00000
245 -3.3933 2.00000
246 -3.3511 2.00000
247 -3.3401 2.00000
248 -3.3148 2.00000
249 -3.2916 2.00000
250 -3.2695 2.00000
251 -3.2569 2.00000
252 -3.2479 2.00000
253 -3.2218 2.00000
254 -3.1970 2.00000
255 -3.1883 2.00000
256 -3.1703 2.00000
257 -3.1596 2.00000
258 -3.1288 2.00000
259 -3.1259 2.00000
260 -3.0874 2.00000
261 -3.0749 2.00000
262 -3.0512 2.00000
263 -3.0143 2.00000
264 -2.9994 2.00000
265 -2.9888 2.00000
266 -2.9523 2.00000
267 -2.9416 2.00000
268 -2.9169 2.00000
269 -2.8997 2.00000
270 -2.8916 2.00000
271 -2.8627 2.00000
272 -2.7788 2.00000
273 -2.7391 2.00000
274 -2.6706 2.00000
275 -2.5745 2.00000
276 -2.5588 2.00000
277 -2.5402 2.00000
278 -2.5360 2.00000
279 -2.5035 2.00000
280 -1.2158 1.99987
281 3.1817 -0.00000
282 3.4577 -0.00000
283 4.0124 -0.00000
284 4.0524 -0.00000
285 4.0905 -0.00000
286 4.1119 -0.00000
287 4.1215 -0.00000
288 4.1889 -0.00000
289 4.4085 0.00000
290 4.4777 0.00000
291 4.6309 0.00000
292 4.7042 0.00000
293 4.8339 0.00000
294 4.9851 0.00000
295 5.0921 0.00000
296 5.2296 0.00000
297 5.3154 0.00000
298 5.3845 0.00000
299 5.4968 0.00000
300 5.6090 0.00000
301 5.6387 0.00000
302 5.6569 0.00000
303 5.6950 0.00000
304 5.8488 0.00000
305 5.9610 0.00000
306 5.9773 0.00000
307 6.0681 0.00000
308 6.1129 0.00000
309 6.1193 0.00000
310 6.2066 0.00000
311 6.2562 0.00000
312 6.2807 0.00000
313 6.3376 0.00000
314 6.3834 0.00000
315 6.3974 0.00000
316 6.4354 0.00000
317 6.4656 0.00000
318 6.4924 0.00000
319 6.5341 0.00000
320 6.5613 0.00000
321 6.5782 0.00000
322 6.6295 0.00000
323 6.6537 0.00000
324 6.6866 0.00000
325 6.7196 0.00000
326 6.7430 0.00000
327 6.7536 0.00000
328 6.7667 0.00000
329 6.8200 0.00000
330 6.8413 0.00000
331 6.8693 0.00000
332 6.8859 0.00000
333 6.9058 0.00000
334 6.9160 0.00000
335 6.9418 0.00000
336 6.9536 0.00000
337 6.9752 0.00000
338 6.9941 0.00000
339 7.0196 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
-0.002 -0.003 4.284 -0.000 0.000 7.989 -0.000 0.000
-0.000 -0.000 -0.000 4.284 -0.000 -0.000 7.989 -0.000
-0.001 -0.002 0.000 -0.000 4.284 0.000 -0.000 7.989
-0.004 -0.005 7.989 -0.000 0.000 14.910 -0.001 0.000
-0.000 -0.001 -0.000 7.989 -0.000 -0.001 14.910 -0.001
-0.002 -0.003 0.000 -0.000 7.989 0.000 -0.001 14.910
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.117 -0.013 -0.041 0.047 0.005 0.019
0.199 -0.117 5.979 0.059 -0.120 -1.968 -0.015 0.046
0.018 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57598.98318 57546.23526-69136.71596 -70.22779 426.25243 -168.43828
Hartree 67527.54060 67230.35347-56835.48120 -0.36665 463.28504 -109.56306
E(xc) -2611.05316 -2609.66247 -2611.17888 0.61967 -0.11627 -0.47930
Local ************************118066.08691 80.26678 -909.39219 243.76684
n-local -800.70041 -794.65235 -781.23639 -10.34892 -5.14089 1.17257
augment 335.27988 332.07664 329.91650 0.62808 1.80148 2.00303
Kinetic 10529.81533 10478.97993 10443.78783 7.91255 27.64699 28.33819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4544261 -22.9320240 -41.2240103 8.4837228 4.3365927 -3.2000056
in kB -12.5714044 -16.5165985 -29.6912486 6.1103304 3.1233946 -2.3047773
external PRESSURE = -19.5930838 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
-----------------------------------------------------------------------------------------------
0.464E+01 0.111E+02 0.733E+02 -.415E+01 -.102E+02 -.733E+02 -.456E+00 -.754E+00 -.250E-01 -.566E-04 -.986E-04 -.124E-03
0.240E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.762E-01 -.262E+00 -.301E+00 0.658E-05 -.253E-04 0.114E-03
0.462E+02 0.565E+02 -.454E+03 -.459E+02 -.576E+02 0.454E+03 -.318E+00 0.116E+01 -.275E-01 0.483E-04 -.168E-03 0.429E-03
0.240E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.207E-04 -.255E-04 0.110E-03
0.168E+02 -.108E+01 -.774E+02 -.140E+02 0.234E+01 0.780E+02 -.276E+01 -.740E+00 -.106E+01 -.770E-04 -.318E-04 -.174E-03
0.818E+01 0.269E+00 0.375E+03 -.800E+01 -.878E-01 -.375E+03 -.184E+00 -.170E+00 0.300E+00 -.154E-04 -.539E-04 0.269E-03
-.485E+01 0.202E+01 -.213E+03 -.155E+01 0.437E+00 0.214E+03 0.641E+01 -.252E+01 -.116E+01 0.137E-05 -.159E-04 0.655E-04
-.548E+00 -.267E-01 0.739E+02 0.435E+00 -.153E+00 -.737E+02 0.137E-01 -.265E-01 0.314E-01 -.399E-04 0.974E-04 -.983E-04
-.223E+00 0.560E+01 0.227E+03 0.998E-01 -.525E+01 -.227E+03 0.886E-01 -.345E+00 -.253E+00 0.542E-05 0.385E-04 0.108E-03
0.242E+02 -.684E+02 -.459E+03 -.268E+02 0.670E+02 0.457E+03 0.263E+01 0.146E+01 0.169E+01 -.595E-05 0.153E-03 0.496E-03
0.320E+01 -.145E+02 0.509E+03 -.343E+01 0.171E+02 -.511E+03 0.227E+00 -.262E+01 0.162E+01 -.225E-04 0.765E-04 0.856E-05
0.879E+01 0.255E+01 -.105E+03 -.828E+01 -.314E+01 0.104E+03 0.944E-02 0.335E+00 0.115E+01 -.510E-04 0.321E-04 -.141E-03
0.665E+01 -.217E+01 0.373E+03 -.659E+01 0.216E+01 -.374E+03 -.731E-01 -.247E-01 0.386E+00 -.185E-04 0.341E-04 0.265E-03
0.560E+01 0.264E+02 -.269E+03 -.489E+01 -.246E+02 0.271E+03 -.690E+00 -.180E+01 -.175E+01 0.398E-04 0.540E-04 0.695E-04
-.384E+01 -.164E+01 0.817E+02 0.389E+01 0.117E+01 -.822E+02 -.404E-01 0.418E+00 0.252E+00 0.466E-04 -.117E-03 -.127E-03
-.659E+01 0.635E+01 0.227E+03 0.657E+01 -.607E+01 -.227E+03 0.828E-01 -.308E+00 0.252E+00 -.134E-04 -.108E-04 0.136E-03
-.477E+02 0.862E+02 -.494E+03 0.447E+02 -.826E+02 0.491E+03 0.304E+01 -.362E+01 0.253E+01 -.209E-04 -.138E-03 0.186E-03
-.593E+01 -.431E+01 0.511E+03 0.554E+01 0.711E+01 -.513E+03 0.437E+00 -.282E+01 0.158E+01 -.292E-04 -.197E-04 0.164E-03
0.182E+01 -.169E+02 -.636E+02 -.254E+01 0.181E+02 0.632E+02 0.414E+00 -.364E+00 0.182E+00 0.978E-04 0.326E-04 -.170E-03
-.129E+01 0.705E+00 0.381E+03 0.133E+01 -.672E+00 -.380E+03 -.186E-01 0.294E-01 -.323E+00 0.380E-04 -.800E-04 0.273E-03
-.131E+02 -.236E+02 -.227E+03 0.157E+02 0.233E+02 0.226E+03 -.258E+01 0.340E+00 0.167E+01 0.392E-05 -.422E-05 0.211E-04
-.249E+01 -.855E+01 0.748E+02 0.231E+01 0.756E+01 -.745E+02 0.122E+00 0.915E+00 -.198E+00 0.284E-04 0.936E-04 -.472E-04
-.107E+00 0.449E+01 0.232E+03 0.476E+00 -.428E+01 -.232E+03 -.307E+00 -.201E+00 0.252E+00 -.209E-05 0.327E-04 0.137E-03
-.418E+02 -.762E+02 -.478E+03 0.374E+02 0.776E+02 0.481E+03 0.451E+01 -.133E+01 -.324E+01 -.361E-04 0.134E-03 0.451E-03
-.668E+01 -.680E+01 0.512E+03 0.615E+01 0.959E+01 -.513E+03 0.570E+00 -.280E+01 0.160E+01 -.254E-04 0.100E-03 0.846E-04
-.301E+01 0.452E+01 -.103E+03 0.190E+01 -.602E+01 0.101E+03 0.144E+01 0.852E+00 0.239E+01 0.802E-04 -.338E-04 -.126E-03
-.268E+01 -.642E+01 0.385E+03 0.247E+01 0.606E+01 -.385E+03 0.211E+00 0.371E+00 -.558E-01 0.434E-04 0.570E-04 0.268E-03
-.247E+02 0.131E+02 -.280E+03 0.222E+02 -.142E+02 0.279E+03 0.246E+01 0.102E+01 0.103E+01 -.525E-04 -.356E-05 0.848E-04
-.267E+02 0.217E+02 -.554E+03 0.304E+02 -.213E+02 0.552E+03 -.368E+01 -.279E+00 0.232E+01 0.290E-04 0.136E-03 0.453E-03
-.492E+01 0.735E+02 -.569E+03 0.249E+01 -.717E+02 0.567E+03 0.249E+01 -.183E+01 0.251E+01 -.874E-04 -.111E-03 0.562E-03
0.204E+02 -.208E+02 -.563E+03 -.169E+02 0.208E+02 0.561E+03 -.402E+01 0.212E-01 0.125E+01 -.408E-04 0.130E-03 0.583E-03
0.767E+02 -.484E+02 0.902E+03 -.965E+02 0.415E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.702E-04 -.140E-03 -.217E-03
0.510E+02 -.243E+02 -.116E+03 -.613E+02 0.364E+02 0.129E+03 0.103E+02 -.122E+02 -.127E+02 -.126E-03 -.139E-03 -.280E-03
0.108E+03 0.535E+01 0.457E+03 -.132E+03 -.706E+01 -.457E+03 0.240E+02 0.172E+01 -.234E+00 -.179E-04 -.596E-04 0.348E-03
0.891E+02 0.979E+02 -.341E+03 -.979E+02 -.108E+03 0.322E+03 0.871E+01 0.997E+01 0.189E+02 0.100E-05 -.239E-03 0.206E-03
-.378E+02 0.794E+02 0.863E+03 0.312E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.144E+02 -.229E-04 -.105E-03 -.211E-03
-.621E+02 -.292E+02 0.695E+02 0.806E+02 0.388E+02 -.785E+02 -.184E+02 -.975E+01 0.896E+01 -.148E-03 -.133E-03 -.300E-03
-.856E+02 0.647E+01 0.447E+03 0.107E+03 -.904E+01 -.447E+03 -.211E+02 0.250E+01 -.520E-01 -.231E-05 -.686E-04 0.375E-03
0.369E+02 -.278E+02 -.617E+03 -.299E+02 0.144E+02 0.632E+03 -.700E+01 0.134E+02 -.154E+02 0.231E-04 0.126E-03 0.455E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.439E+01 -.320E-04 -.205E-04 0.402E-03
0.656E+02 -.103E+02 -.910E+02 -.797E+02 0.729E+01 0.755E+02 0.136E+02 0.238E+01 0.168E+02 0.121E-03 -.125E-04 -.362E-03
0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.176E+01 -.212E+02 -.441E+01 -.744E-04 -.729E-04 0.349E-03
0.475E+02 -.921E+02 -.327E+03 -.526E+02 0.109E+03 0.343E+03 0.514E+01 -.174E+02 -.160E+02 -.720E-04 -.606E-04 -.210E-03
-.213E+02 0.978E+02 0.159E+03 0.281E+02 -.119E+03 -.150E+03 -.682E+01 0.217E+02 -.897E+01 -.230E-04 -.544E-04 -.550E-04
0.797E+02 0.880E+02 -.861E+03 -.827E+02 -.714E+02 0.891E+03 0.298E+01 -.165E+02 -.307E+02 0.165E-03 -.300E-03 0.582E-03
-.257E+02 -.454E+02 0.303E+03 0.322E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.107E+02 -.472E-04 -.124E-03 0.863E-04
-.572E+02 0.109E+03 -.951E+03 0.604E+02 -.116E+03 0.974E+03 -.319E+01 0.707E+01 -.226E+02 -.277E-04 0.170E-04 0.471E-03
0.900E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.205E+02 0.182E-03 -.134E-03 0.447E-04
0.717E+02 -.458E+02 -.701E+02 -.871E+02 0.550E+02 0.794E+02 0.151E+02 -.901E+01 -.974E+01 -.656E-04 0.863E-04 -.289E-03
0.103E+03 -.239E+00 0.455E+03 -.127E+03 -.122E+01 -.455E+03 0.241E+02 0.151E+01 -.422E+00 -.736E-05 0.102E-03 0.369E-03
-.651E+02 -.164E+02 -.448E+03 0.822E+02 0.505E+01 0.437E+03 -.170E+02 0.113E+02 0.110E+02 0.324E-04 0.300E-03 0.257E-03
-.457E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.158E+02 0.319E-04 0.233E-03 -.340E-03
-.521E+02 -.406E+02 0.578E+02 0.667E+02 0.512E+02 -.687E+02 -.146E+02 -.104E+02 0.109E+02 -.102E-03 0.150E-03 -.149E-03
-.891E+02 0.393E+01 0.447E+03 0.111E+03 -.565E+01 -.446E+03 -.219E+02 0.170E+01 -.177E+00 -.575E-05 0.151E-04 0.407E-03
-.636E+02 0.777E+02 -.698E+03 0.841E+02 -.855E+02 0.715E+03 -.204E+02 0.777E+01 -.169E+02 -.870E-05 -.740E-04 0.405E-03
0.995E+01 0.949E+02 0.693E+03 -.122E+02 -.118E+03 -.696E+03 0.223E+01 0.232E+02 0.249E+01 -.424E-04 0.164E-03 0.354E-03
0.499E+02 0.319E+02 -.145E+03 -.621E+02 -.353E+02 0.127E+03 0.124E+02 0.323E+01 0.172E+02 0.924E-04 0.638E-04 -.177E-03
0.183E+02 -.985E+02 0.647E+03 -.200E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.374E+01 -.909E-04 0.592E-04 0.294E-03
0.573E+02 0.176E+02 -.403E+03 -.687E+02 -.158E+02 0.420E+03 0.114E+02 -.181E+01 -.163E+02 -.418E-04 0.571E-04 -.125E-03
-.355E+02 0.764E+02 0.130E+03 0.449E+02 -.955E+02 -.117E+03 -.935E+01 0.192E+02 -.132E+02 -.141E-04 0.105E-03 -.958E-04
-.414E+02 -.395E+02 0.345E+03 0.523E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.284E-04 0.528E-04 0.159E-03
-.103E+03 -.622E+02 -.949E+03 0.113E+03 0.693E+02 0.973E+03 -.101E+02 -.700E+01 -.243E+02 0.617E-04 0.251E-03 0.929E-03
0.684E+02 -.481E+02 0.909E+03 -.898E+02 0.414E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.261E-04 -.128E-03 -.122E-03
0.537E+02 -.169E+02 -.116E+03 -.668E+02 0.307E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.167E-03 -.191E-03 -.335E-03
0.599E+02 0.410E+02 0.545E+03 -.761E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.122E+02 0.449E-04 -.568E-04 0.439E-03
-.219E+02 0.110E+03 -.348E+03 0.117E+02 -.125E+03 0.330E+03 0.101E+02 0.145E+02 0.188E+02 0.924E-04 -.243E-03 0.345E-04
-.578E+02 0.822E+02 0.856E+03 0.545E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.166E+02 0.106E-03 -.130E-03 -.739E-04
-.785E+02 -.457E+02 0.118E+03 0.966E+02 0.571E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.326E-04 -.120E-03 -.261E-03
-.328E+02 0.436E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.714E+01 0.124E+02 -.156E+02 -.331E-05 -.773E-04 0.286E-03
-.816E+02 -.106E+03 -.495E+03 0.912E+02 0.130E+03 0.489E+03 -.966E+01 -.239E+02 0.593E+01 -.872E-04 0.451E-04 0.332E-03
0.582E-01 0.701E+02 0.696E+03 0.368E+00 -.869E+02 -.700E+03 -.380E+00 0.168E+02 0.369E+01 0.623E-04 -.877E-04 0.356E-03
0.588E+01 0.621E+02 -.127E+03 -.102E+02 -.783E+02 0.113E+03 0.538E+01 0.159E+02 0.124E+02 -.146E-03 -.854E-04 -.137E-03
0.543E+01 -.823E+02 0.643E+03 -.825E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.487E+01 0.184E-04 -.117E-03 0.442E-03
-.954E+01 -.145E+03 -.316E+03 0.212E+01 0.166E+03 0.330E+03 0.744E+01 -.211E+02 -.137E+02 0.158E-03 0.171E-04 -.198E-03
-.313E+02 0.591E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.526E+01 0.152E+02 -.118E+02 -.273E-05 -.541E-04 0.194E-04
0.126E+02 0.210E+03 -.907E+03 -.185E+02 -.234E+03 0.923E+03 0.576E+01 0.240E+02 -.159E+02 -.119E-03 -.223E-03 0.559E-03
-.144E+02 -.616E+02 0.290E+03 0.178E+02 0.779E+02 -.299E+03 -.332E+01 -.163E+02 0.907E+01 0.518E-04 -.112E-03 0.740E-04
0.757E+02 0.117E+03 -.100E+04 -.889E+02 -.119E+03 0.103E+04 0.133E+02 0.233E+01 -.303E+02 0.580E-04 -.304E-03 0.984E-03
0.704E+02 -.468E+02 0.904E+03 -.925E+02 0.409E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.192E-04 -.168E-03 0.120E-03
0.474E+02 -.595E+02 -.110E+03 -.585E+02 0.717E+02 0.125E+03 0.110E+02 -.121E+02 -.153E+02 0.163E-03 0.145E-03 -.324E-03
0.622E+02 0.448E+02 0.563E+03 -.781E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.409E-04 0.850E-04 0.477E-03
-.322E+02 0.418E+01 -.493E+03 0.353E+02 -.195E+02 0.482E+03 -.305E+01 0.154E+02 0.110E+02 -.692E-04 0.182E-03 0.337E-03
-.554E+02 0.822E+02 0.856E+03 0.510E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.165E+02 0.249E-04 0.256E-03 -.133E-03
-.598E+02 -.360E+02 0.811E+02 0.749E+02 0.480E+02 -.941E+02 -.151E+02 -.119E+02 0.130E+02 0.184E-04 0.118E-03 -.812E-04
-.509E+02 0.349E+02 0.359E+03 0.615E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 0.696E-05 0.606E-04 0.336E-03
-.108E+03 0.596E+02 -.650E+03 0.127E+03 -.677E+02 0.658E+03 -.182E+02 0.811E+01 -.785E+01 -.971E-04 -.154E-03 0.162E-03
0.456E+01 0.491E+02 0.701E+03 -.462E+01 -.641E+02 -.705E+03 0.118E+00 0.150E+02 0.390E+01 0.720E-04 0.178E-03 0.284E-03
0.418E+02 0.635E+02 -.178E+03 -.553E+02 -.780E+02 0.163E+03 0.129E+02 0.150E+02 0.173E+02 -.615E-04 0.137E-03 -.207E-03
0.110E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.651E+03 0.213E+01 -.205E+02 -.387E+01 0.403E-04 0.798E-04 0.363E-03
0.258E+02 0.178E+02 -.388E+03 -.363E+02 -.115E+02 0.400E+03 0.105E+02 -.623E+01 -.123E+02 0.106E-03 -.306E-04 -.101E-03
-.363E+02 0.227E+02 0.127E+03 0.460E+02 -.301E+02 -.113E+03 -.976E+01 0.743E+01 -.144E+02 -.259E-04 0.104E-03 0.663E-05
0.350E+02 -.905E+02 -.619E+03 -.451E+02 0.893E+02 0.595E+03 0.103E+02 0.114E+01 0.238E+02 0.796E-04 0.344E-03 0.783E-03
-.228E+02 -.528E+02 0.301E+03 0.285E+02 0.659E+02 -.313E+03 -.562E+01 -.131E+02 0.114E+02 0.416E-04 0.851E-04 0.166E-03
0.946E+02 -.139E+03 -.853E+03 -.105E+03 0.151E+03 0.870E+03 0.106E+02 -.121E+02 -.163E+02 -.977E-04 0.357E-03 0.108E-02
0.576E+01 0.102E+03 -.957E+03 -.404E+01 -.108E+03 0.977E+03 -.151E+01 0.586E+01 -.203E+02 -.129E-03 -.315E-04 0.999E-03
0.371E+01 0.811E+01 -.482E+03 -.253E+02 0.147E+02 0.474E+03 0.216E+02 -.229E+02 0.752E+01 0.134E-03 -.202E-03 0.380E-03
-.784E+02 -.160E+03 -.948E+03 0.104E+03 0.153E+03 0.976E+03 -.258E+02 0.743E+01 -.280E+02 -.139E-03 -.156E-03 0.673E-03
-.920E+02 0.808E+01 -.924E+03 0.114E+03 0.231E+02 0.935E+03 -.220E+02 -.312E+02 -.103E+02 -.165E-04 0.121E-03 0.112E-02
0.964E+02 -.156E+03 -.727E+03 -.105E+03 0.182E+03 0.704E+03 0.849E+01 -.257E+02 0.230E+02 0.100E-04 0.241E-03 0.897E-03
-.477E+02 -.138E+01 -.931E+03 0.231E+02 0.128E+00 0.959E+03 0.244E+02 0.159E+01 -.278E+02 -.143E-03 0.179E-03 0.843E-03
0.125E+03 -.116E+03 -.738E+03 -.156E+03 0.134E+03 0.769E+03 0.302E+02 -.172E+02 -.302E+02 -.527E-03 0.339E-03 0.853E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 -.349E-05 -.351E-04 -.350E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.158E-04 -.113E-04 -.118E-03
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.131E+00 0.985E-05 -.230E-05 -.204E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.134E-04 0.367E-04 -.146E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.435E-05 -.394E-04 -.215E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.205E-04 -.220E-04 -.838E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.211E-04 -.179E-04 -.334E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.101E-04 0.471E-04 -.109E-03
-.332E+02 0.387E+02 -.272E+02 0.389E+02 -.418E+02 0.227E+02 -.573E+01 0.300E+01 0.440E+01 0.304E-04 -.406E-04 0.124E-04
0.452E+02 0.551E+02 -.965E+02 -.511E+02 -.598E+02 0.932E+02 0.581E+01 0.469E+01 0.330E+01 0.181E-04 -.332E-04 0.790E-04
0.463E+02 -.762E+02 -.146E+03 -.511E+02 0.828E+02 0.145E+03 0.489E+01 -.665E+01 0.470E+00 -.201E-04 -.609E-04 0.115E-03
-.244E+02 0.750E+02 -.163E+03 0.268E+02 -.828E+02 0.163E+03 -.241E+01 0.779E+01 -.501E+00 0.214E-04 0.281E-04 0.181E-03
0.381E+02 -.144E+01 -.194E+03 -.430E+02 -.139E+01 0.200E+03 0.504E+01 0.275E+01 -.602E+01 0.532E-05 0.411E-04 0.189E-03
-.921E+02 -.552E+01 -.156E+03 0.100E+03 0.628E+01 0.157E+03 -.820E+01 -.628E+00 -.836E+00 0.192E-04 0.468E-04 0.108E-03
-.526E+02 0.199E+02 -.141E+03 0.598E+02 -.235E+02 0.143E+03 -.715E+01 0.374E+01 -.173E+01 -.106E-03 0.532E-04 0.104E-03
0.293E+02 -.302E+02 -.707E+02 -.303E+02 0.304E+02 0.636E+02 0.909E+00 -.143E+00 0.774E+01 -.597E-04 0.603E-04 0.210E-03
-----------------------------------------------------------------------------------------------
-.135E+03 -.333E+02 0.102E+03 0.398E-12 0.401E-12 -.166E-11 0.135E+03 0.334E+02 -.102E+03 -.546E-03 0.763E-03 0.199E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.029330 0.083738 0.031931
3.63426 1.19171 7.19257 -0.077146 -0.055267 -0.091858
2.93798 0.84825 14.25029 -0.005198 0.015703 0.027562
0.97123 3.85722 3.50329 -0.011276 -0.027694 -0.040652
0.90298 3.70573 10.83359 -0.018504 0.518186 -0.543723
3.41744 3.59745 5.35298 -0.004449 0.009837 -0.096322
3.35902 3.37292 12.57032 0.016424 -0.062877 -0.107832
1.24822 6.13428 8.94548 -0.098987 -0.206533 0.204751
3.69168 6.06675 7.18110 -0.035280 0.005630 0.020642
3.28472 5.73634 14.52259 -0.033124 0.038382 -0.011377
1.09875 8.71490 3.43082 -0.001773 -0.012158 -0.055886
0.85291 8.51974 10.85694 0.523590 -0.250870 0.030485
3.49687 8.47842 5.34982 -0.013128 -0.034207 -0.101180
3.37634 8.15234 12.64244 0.017265 0.038404 -0.060606
6.08082 1.67149 9.05690 0.016390 -0.048675 -0.230318
8.46497 0.94761 7.21716 0.067976 -0.029954 -0.130470
7.93107 1.19126 14.45053 -0.050132 -0.002942 0.021839
5.80672 3.57953 3.47663 0.043270 -0.015661 -0.029228
5.83939 4.12208 10.79654 -0.300305 0.848960 -0.246624
8.24510 3.37049 5.37307 0.016905 0.060977 -0.100611
8.16462 3.44240 12.55427 0.044041 0.023605 0.004346
6.15272 6.59847 9.01979 -0.060875 -0.082424 0.097637
8.52731 5.87548 7.14392 0.061148 0.014400 0.004574
7.99645 6.39871 15.22965 0.059422 0.016689 0.004719
5.87792 8.45681 3.45466 0.041647 -0.007227 -0.019711
5.74215 8.99612 10.84903 0.322140 -0.647478 0.544633
8.34349 8.26946 5.30158 -0.000918 0.011436 -0.123961
8.19826 8.35174 12.75405 0.019164 -0.049657 0.049480
9.41219 3.76733 15.24696 0.024003 0.086025 -0.010470
5.27684 2.07914 15.19181 0.059130 -0.096628 -0.059458
5.61319 4.94155 16.29793 -0.448722 0.104775 -0.339802
0.68906 0.15158 2.41805 -0.010550 -0.018645 0.025953
0.78567 0.28331 10.26951 -0.106810 -0.028758 0.007599
2.92915 2.34931 6.28508 0.005410 0.003788 0.042690
2.93412 1.81496 12.93016 -0.058517 -0.006576 -0.049792
1.49618 2.62137 2.51760 0.004511 0.040053 0.016378
1.51343 2.69829 9.71899 -0.029687 -0.156275 -0.057903
4.06631 4.77389 6.27283 0.021641 -0.067080 -0.001373
3.50553 4.24101 13.94792 -0.022786 0.011591 -0.041584
4.52441 3.01355 4.30959 0.029090 -0.022235 0.020149
4.36128 3.65678 11.25752 -0.520339 -0.652988 1.259421
2.16173 4.24702 4.55125 -0.036265 0.020329 0.027195
1.92804 3.96541 12.03172 0.018116 0.002879 -0.001822
2.59657 0.68791 8.34404 0.015750 -0.004413 -0.004364
1.46265 0.69451 14.92116 -0.045027 -0.006105 -0.012265
0.12807 1.41329 7.87155 -0.027752 0.025562 -0.009777
8.72545 2.25499 15.42864 -0.000943 -0.012956 0.036528
0.48642 5.07362 2.56712 -0.004549 -0.018610 0.029856
0.68239 5.13945 10.10047 -0.274818 0.152788 -0.447950
2.99592 7.23511 6.28094 -0.014153 0.044798 0.000829
3.75844 6.70981 13.28273 0.078929 -0.014380 -0.027270
1.60715 7.43449 2.49554 0.003324 0.004169 0.027645
1.39514 7.58721 9.65202 -0.050717 0.128464 0.014651
4.10124 9.67208 6.28252 0.020301 -0.022446 0.031898
3.66021 9.20030 13.85056 0.010573 -0.012801 -0.020801
4.63566 7.89038 4.34491 0.010093 0.003063 0.039945
4.27747 8.48321 11.32740 0.119783 -0.120795 0.064375
2.26703 9.11407 4.49902 -0.013233 0.024585 0.041038
1.82588 8.38836 12.16942 0.006921 -0.110780 -0.026117
2.69151 5.62938 8.39388 0.059168 0.019835 -0.059399
0.27148 6.26216 7.65740 -0.009356 0.061299 -0.069596
9.00934 5.23948 15.91861 -0.019277 0.050111 -0.001108
5.42859 9.62889 2.44543 0.011607 -0.014021 0.019045
5.59987 0.78541 10.34024 0.074461 -0.056569 0.249165
7.95691 1.90265 6.00586 -0.025865 0.019912 0.049028
7.65001 1.95769 13.02693 0.019265 0.041293 0.001403
6.33020 2.31104 2.53359 -0.014582 0.026328 0.014147
6.41125 3.16724 9.60722 0.084331 -0.051812 0.200072
8.55761 4.33848 6.64003 -0.011982 -0.084553 -0.024470
8.98984 4.17937 13.72500 0.035507 -0.025648 -0.021804
9.49345 3.21236 4.35201 0.046543 -0.032937 0.010357
9.21417 3.18482 11.40914 1.094256 -0.319949 -1.717803
6.97112 3.95283 4.55476 -0.038470 0.012973 0.022759
6.87334 4.24607 12.04946 0.017530 0.012518 0.012542
7.38561 0.95345 8.42688 -0.091507 0.026266 0.089465
6.50879 0.95206 15.24529 -0.076550 0.001723 -0.062716
4.94423 1.81539 7.91366 0.080642 0.016715 0.095339
3.82359 1.43726 15.50582 0.034029 0.036971 -0.079869
5.39188 4.76836 2.47371 -0.006893 -0.005691 -0.002289
5.71996 5.64559 10.25988 -0.194668 0.062576 -0.330810
8.04192 6.78240 5.88734 -0.032752 0.036816 0.012523
8.19704 7.00829 13.70321 0.099944 0.016182 0.032923
6.37031 7.17392 2.51569 0.011721 0.020823 0.020219
6.31022 8.09821 9.62411 -0.001477 0.126921 -0.041931
8.65981 9.20799 6.59356 0.012588 -0.019384 0.030888
8.64067 9.54085 13.90862 0.046856 -0.011167 -0.027841
9.59077 8.13619 4.28109 0.058323 -0.028139 0.027882
9.11864 8.07752 11.38299 -0.656328 0.478158 1.595093
7.07350 8.86620 4.48648 -0.047940 0.038845 0.008249
6.74983 8.83391 12.16189 0.019790 0.010852 0.012586
7.55532 6.06459 8.42570 -0.023735 -0.006828 0.005132
6.57260 5.61337 15.17053 0.178497 -0.091052 -0.285611
5.06044 6.64361 7.82687 0.013247 0.021959 -0.036526
4.17626 5.69518 15.92848 0.214250 -0.083262 0.074854
5.49146 3.32311 16.18933 0.211051 -0.103144 -0.102843
5.27078 2.59096 13.62037 -0.003297 -0.155133 -0.014412
8.07562 7.57881 16.36686 -0.053459 -0.107228 -0.117339
1.18832 3.56143 15.76639 0.046953 -0.011270 -0.012558
1.78842 6.29814 14.82344 -0.007489 0.105252 0.047857
6.23875 5.12229 17.80486 -0.249933 0.345996 0.043754
3.91790 6.46955 18.52565 -0.377048 0.281108 -0.067358
0.99677 1.09538 2.51430 0.003637 -0.015790 -0.014838
1.93781 2.90544 1.70088 0.007858 -0.015739 -0.007105
0.92650 5.96792 2.56807 0.010572 0.010968 -0.013041
2.03831 7.68318 1.66149 0.000871 -0.016571 0.001293
5.76374 0.82128 2.53251 0.003602 -0.015014 -0.029451
6.70644 2.57656 1.67841 0.000273 -0.012069 0.000248
5.76637 5.69054 2.53888 0.013956 0.018102 -0.013147
6.75992 7.42664 1.66255 0.004028 -0.020169 0.001519
6.00156 2.20260 13.08989 -0.000425 -0.029646 -0.066654
0.78097 0.13411 14.50376 -0.059027 -0.037603 -0.013104
7.49029 8.35129 16.28022 0.033202 -0.060029 -0.002533
1.45543 2.62083 15.81199 0.029749 -0.033370 0.004550
1.21694 5.95775 15.53218 0.159767 -0.082194 0.194027
7.20712 5.19554 17.87014 -0.067100 0.132148 0.021784
4.76632 6.02262 18.69812 0.018104 0.078503 0.002384
3.83702 6.47129 17.54024 -0.017343 0.002111 0.707429
-----------------------------------------------------------------------------------
total drift: 0.024900 0.088129 0.008221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7684224375 eV
energy without entropy= -846.7800182996 energy(sigma->0) = -846.77228772
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.990 0.506 2.128
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.148
6 0.619 0.975 0.509 2.103
7 0.605 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 0.620 0.963 0.489 2.072
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.110
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.509 2.107
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.028
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.441 1.944
29 0.624 0.959 0.476 2.060
30 0.629 0.982 0.498 2.109
31 0.623 0.966 0.488 2.077
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.980 0.006 4.222
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.237 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.234 2.986 0.005 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.988 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.194
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.243 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.235 2.967 0.005 4.208
95 1.234 3.000 0.005 4.240
96 1.245 2.983 0.010 4.239
97 1.243 2.952 0.011 4.206
98 1.246 2.959 0.011 4.216
99 1.240 2.970 0.010 4.220
100 1.239 2.966 0.010 4.216
101 1.248 2.938 0.015 4.200
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.155 0.006 0.000 0.162
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.34 16.12 363.58
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 991.748
User time (sec): 806.298
System time (sec): 185.450
Elapsed time (sec): 992.378
Maximum memory used (kb): 945412.
Average memory used (kb): N/A
Minor page faults: 292780
Major page faults: 0
Voluntary context switches: 21940