./iterations/neb0_image03_iter19_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 01:44:01
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 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.619- 39 1.61 99 1.64 51 1.65 94 1.70
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 57 1.62 51 1.63 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 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 0.840 0.856 0.544- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.215 0.649- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.571 0.511 0.699- 92 1.65 95 1.65 94 1.66 100 1.70
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.537 0.679- 29 1.67 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 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.837 0.718 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.649- 24 1.63 31 1.65
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.588 0.680- 31 1.66 10 1.70
95 0.565 0.343 0.692- 30 1.62 31 1.65
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.174 0.644 0.628- 114 0.98 10 1.64
100 0.652 0.513 0.763- 115 0.99 31 1.70
101 0.393 0.670 0.790- 117 0.95 116 0.97
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.98
115 0.752 0.528 0.768- 100 0.99
116 0.479 0.620 0.796- 101 0.97
117 0.383 0.675 0.750- 101 0.95
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
0.302449960 0.087978860 0.608712070
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344134720 0.346421060 0.536325910
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.331756450 0.590605040 0.618631130
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344835060 0.838952640 0.539094590
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814234930 0.121412620 0.616702050
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837364990 0.352691150 0.535794270
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818352440 0.656185510 0.650758310
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840484270 0.855805290 0.544497270
0.965129950 0.386572600 0.650827050
0.542992810 0.214587490 0.649275040
0.570998800 0.511313380 0.698726470
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301121080 0.186472350 0.552066370
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357647720 0.437162390 0.594977690
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197276580 0.406914360 0.513560700
0.266469850 0.070596270 0.356161400
0.151399390 0.070641330 0.637544800
0.013143400 0.145037230 0.335993460
0.896679560 0.230112140 0.658357050
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378180810 0.687205480 0.564298790
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375944580 0.944269860 0.591348870
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185888300 0.864028870 0.519646590
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923266090 0.537322950 0.679492040
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784516670 0.200405950 0.556018650
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922007690 0.428002660 0.585783900
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704874720 0.435630030 0.514450010
0.757940430 0.097847130 0.359697430
0.668199410 0.097042090 0.650761590
0.507396410 0.186302410 0.337791170
0.392659930 0.149414510 0.662102540
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837048050 0.718378260 0.585107400
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886620960 0.978030690 0.593579910
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692120850 0.906467620 0.519165090
0.775356140 0.622372230 0.359647080
0.670126860 0.578833260 0.649140960
0.519321740 0.681792840 0.334086530
0.426203480 0.587684020 0.679824380
0.565220260 0.342653900 0.692154480
0.541043600 0.267130830 0.582061300
0.828856600 0.778658370 0.698684390
0.121328740 0.366285360 0.673515710
0.173926490 0.643669790 0.628484260
0.651578810 0.512976590 0.763137230
0.393456020 0.669788530 0.789995570
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
0.615212080 0.226598690 0.559158660
0.081719130 0.013639130 0.619256260
0.767488300 0.856900540 0.694669990
0.149190320 0.269782470 0.675267300
0.122195720 0.612314750 0.661669000
0.751581230 0.528311180 0.768187060
0.478529750 0.620099120 0.795590170
0.383082500 0.675301390 0.749937430
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
0.30244996 0.08797886 0.60871207
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34413472 0.34642106 0.53632591
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33175645 0.59060504 0.61863113
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34483506 0.83895264 0.53909459
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81423493 0.12141262 0.61670205
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83736499 0.35269115 0.53579427
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81835244 0.65618551 0.65075831
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84048427 0.85580529 0.54449727
0.96512995 0.38657260 0.65082705
0.54299281 0.21458749 0.64927504
0.57099880 0.51131338 0.69872647
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30112108 0.18647235 0.55206637
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35764772 0.43716239 0.59497769
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19727658 0.40691436 0.51356070
0.26646985 0.07059627 0.35616140
0.15139939 0.07064133 0.63754480
0.01314340 0.14503723 0.33599346
0.89667956 0.23011214 0.65835705
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37818081 0.68720548 0.56429879
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37594458 0.94426986 0.59134887
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18588830 0.86402887 0.51964659
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92326609 0.53732295 0.67949204
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78451667 0.20040595 0.55601865
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92200769 0.42800266 0.58578390
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70487472 0.43563003 0.51445001
0.75794043 0.09784713 0.35969743
0.66819941 0.09704209 0.65076159
0.50739641 0.18630241 0.33779117
0.39265993 0.14941451 0.66210254
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83704805 0.71837826 0.58510740
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88662096 0.97803069 0.59357991
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69212085 0.90646762 0.51916509
0.77535614 0.62237223 0.35964708
0.67012686 0.57883326 0.64914096
0.51932174 0.68179284 0.33408653
0.42620348 0.58768402 0.67982438
0.56522026 0.34265390 0.69215448
0.54104360 0.26713083 0.58206130
0.82885660 0.77865837 0.69868439
0.12132874 0.36628536 0.67351571
0.17392649 0.64366979 0.62848426
0.65157881 0.51297659 0.76313723
0.39345602 0.66978853 0.78999557
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
0.61521208 0.22659869 0.55915866
0.08171913 0.01363913 0.61925626
0.76748830 0.85690054 0.69466999
0.14919032 0.26978247 0.67526730
0.12219572 0.61231475 0.66166900
0.75158123 0.52831118 0.76818706
0.47852975 0.62009912 0.79559017
0.38308250 0.67530139 0.74993743
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94716919 0.85729417 14.26071159
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35335883 3.37563766 12.56487180
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.23274101 5.75504450 14.49309215
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36018317 8.17502299 12.62973554
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93416571 1.18308342 14.44789828
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15955242 3.43673543 12.55241670
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97428805 6.39408159 15.24575744
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.18994768 8.33924060 12.75630780
9.40453507 3.76688712 15.24736786
5.29109570 2.09100917 15.21100787
5.56399503 4.98240120 16.36954015
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93422016 1.81704625 12.93363426
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48503383 4.25985022 13.93894693
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92232612 3.96510374 12.03153574
2.59656749 0.68791265 8.34403531
1.47528410 0.68835172 14.93619556
0.12807350 1.41328918 7.87154726
8.73753257 2.24228633 15.42377829
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68511483 6.69635010 13.22021148
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66332429 9.20126768 13.85393209
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81135508 8.41937380 12.17411402
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99660023 5.23584677 15.91892208
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64458148 1.95281971 13.02622701
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98433797 4.17059488 13.72355776
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86852483 4.24491841 12.05237021
7.38561409 0.95345375 8.42687629
6.51114887 0.94560918 15.24583429
4.94423299 1.81539030 7.91366344
3.82620401 1.45594280 15.51152643
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15646405 7.00010765 13.70770893
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63951835 9.53024401 13.90620019
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74424704 8.83291056 12.16283360
7.55531834 6.06459417 8.42569670
6.52993056 5.64033651 15.20786669
5.06043722 6.64360761 7.82687232
4.15306309 5.72658115 15.92670803
5.50768708 3.33892925 16.21557367
5.27210197 2.60300829 13.63634588
8.07664394 7.58749633 16.36855431
1.18226607 3.56920176 15.77891053
1.69479538 6.27212441 14.72392813
6.34919243 4.99860805 17.87853482
3.83396136 6.52663377 18.50776342
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99482338 2.20805015 13.09979016
0.79629735 0.13290405 14.50773750
7.47865159 8.34991307 16.27450623
1.45375822 2.62884672 15.81994622
1.19071420 5.96659086 15.50136960
7.32364801 5.14803320 17.99684062
4.66294701 6.04244426 18.63883191
3.73287847 6.58035284 17.56929413
--------------------------------------------------------------------------------------------------------
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 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4229938E+04 (-0.2386121E+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 = 45867.01173102
-Hartree energ DENC = -75978.09058434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65931522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01030977
eigenvalues EBANDS = -1931.71248576
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.93820231 eV
energy without entropy = 4229.92789254 energy(sigma->0) = 4229.93476572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4658831E+04 (-0.4561865E+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 = 45867.01173102
-Hartree energ DENC = -75978.09058434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65931522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01463171
eigenvalues EBANDS = -6590.54764957
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.89263955 eV
energy without entropy = -428.90727126 energy(sigma->0) = -428.89751679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137212E+03 (-0.5114848E+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 = 45867.01173102
-Hartree energ DENC = -75978.09058434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65931522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04913959
eigenvalues EBANDS = -7104.30336254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.61384464 eV
energy without entropy = -942.66298423 energy(sigma->0) = -942.63022450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230220E+02 (-0.1225536E+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 = 45867.01173102
-Hartree energ DENC = -75978.09058434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65931522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04771027
eigenvalues EBANDS = -7116.60413329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91604472 eV
energy without entropy = -954.96375499 energy(sigma->0) = -954.93194814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4052475E+00 (-0.4046897E+00)
number of electron 559.9999717 magnetization
augmentation part 51.8899582 magnetization
Broyden mixing:
rms(total) = 0.81116E+01 rms(broyden)= 0.81060E+01
rms(prec ) = 0.84240E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -75978.09058434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65931522
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04724322
eigenvalues EBANDS = -7117.00891375
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.32129223 eV
energy without entropy = -955.36853545 energy(sigma->0) = -955.33703997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1081341E+03 (-0.4712323E+02)
number of electron 559.9999770 magnetization
augmentation part 42.2348793 magnetization
Broyden mixing:
rms(total) = 0.37562E+01 rms(broyden)= 0.37539E+01
rms(prec ) = 0.37890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1323
1.1323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77286.47949932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.59053511
PAW double counting = 45823.18666671 -45426.52082511
entropy T*S EENTRO = 0.03681568
eigenvalues EBANDS = -5760.72983093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18723585 eV
energy without entropy = -847.22405153 energy(sigma->0) = -847.19950774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4774953E+00 (-0.1433439E+01)
number of electron 559.9999773 magnetization
augmentation part 41.5569847 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14600E+01
rms(prec ) = 0.14883E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
1.2763 1.2763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77494.70606596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.62461965
PAW double counting = 65328.12892929 -64931.11018449
entropy T*S EENTRO = 0.02136659
eigenvalues EBANDS = -5563.39730767
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70974058 eV
energy without entropy = -846.73110717 energy(sigma->0) = -846.71686277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3416456E+00 (-0.1035709E+00)
number of electron 559.9999772 magnetization
augmentation part 41.7732339 magnetization
Broyden mixing:
rms(total) = 0.59704E+00 rms(broyden)= 0.59701E+00
rms(prec ) = 0.61425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5580
1.0863 1.0863 2.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77591.25895967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.58276890
PAW double counting = 75271.00520549 -74874.02473124
entropy T*S EENTRO = 0.01161135
eigenvalues EBANDS = -5470.41289180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36809496 eV
energy without entropy = -846.37970631 energy(sigma->0) = -846.37196541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4415628E-01 (-0.4496648E-01)
number of electron 559.9999772 magnetization
augmentation part 41.6905389 magnetization
Broyden mixing:
rms(total) = 0.90936E-01 rms(broyden)= 0.90890E-01
rms(prec ) = 0.10089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4909
2.5108 1.0337 1.0337 1.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77714.06730950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.50958110
PAW double counting = 83078.56732306 -82682.16732259
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5352.90670864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32393868 eV
energy without entropy = -846.33553455 energy(sigma->0) = -846.32780397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.4380208E-02 (-0.6747888E-02)
number of electron 559.9999772 magnetization
augmentation part 41.6567555 magnetization
Broyden mixing:
rms(total) = 0.59123E-01 rms(broyden)= 0.59091E-01
rms(prec ) = 0.67264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.5506 1.7475 1.0280 1.0280 0.7432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77734.67919154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.97905989
PAW double counting = 82636.68320425 -82240.23357222
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5332.81831717
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32831889 eV
energy without entropy = -846.33991477 energy(sigma->0) = -846.33218418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5692029E-03 (-0.9055030E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6670722 magnetization
Broyden mixing:
rms(total) = 0.29713E-01 rms(broyden)= 0.29707E-01
rms(prec ) = 0.38692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4467
2.5324 2.0655 1.0121 1.0121 1.0289 1.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77747.46155885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.13672729
PAW double counting = 82391.46584562 -81994.92847605
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5320.28078559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32774969 eV
energy without entropy = -846.33934557 energy(sigma->0) = -846.33161498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.5659677E-03 (-0.5002659E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6678151 magnetization
Broyden mixing:
rms(total) = 0.12594E-01 rms(broyden)= 0.12586E-01
rms(prec ) = 0.21972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
2.9476 2.5252 1.1356 1.1356 0.8770 0.9810 0.9810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77760.06017514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24775297
PAW double counting = 82175.92372587 -81779.34071333
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5307.83940391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32831565 eV
energy without entropy = -846.33991153 energy(sigma->0) = -846.33218095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3273703E-02 (-0.3471752E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6701716 magnetization
Broyden mixing:
rms(total) = 0.11864E-01 rms(broyden)= 0.11859E-01
rms(prec ) = 0.16350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5302
3.0036 2.5472 1.5464 1.1075 1.1075 1.0414 1.0414 0.8466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77774.63396373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35549371
PAW double counting = 82025.81131105 -81629.17715926
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5293.42776902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33158936 eV
energy without entropy = -846.34318523 energy(sigma->0) = -846.33545465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4928791E-02 (-0.3253749E-03)
number of electron 559.9999772 magnetization
augmentation part 41.6714205 magnetization
Broyden mixing:
rms(total) = 0.72651E-02 rms(broyden)= 0.72547E-02
rms(prec ) = 0.10147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4765
3.1644 2.5629 1.8653 1.0850 1.0850 1.0039 1.0039 0.8817 0.6364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77783.15464799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37439671
PAW double counting = 82098.86264656 -81702.23065682
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5284.92875448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33651815 eV
energy without entropy = -846.34811402 energy(sigma->0) = -846.34038344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2704966E-02 (-0.5623717E-04)
number of electron 559.9999772 magnetization
augmentation part 41.6688864 magnetization
Broyden mixing:
rms(total) = 0.52497E-02 rms(broyden)= 0.52482E-02
rms(prec ) = 0.72033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6316
4.0810 2.7434 2.4426 1.0251 1.0251 1.0136 1.0136 1.0493 1.0493 0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77788.01409467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39954196
PAW double counting = 82127.81463622 -81731.18807276
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5280.09173176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33922311 eV
energy without entropy = -846.35081899 energy(sigma->0) = -846.34308841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2955525E-02 (-0.4756320E-04)
number of electron 559.9999772 magnetization
augmentation part 41.6688200 magnetization
Broyden mixing:
rms(total) = 0.27655E-02 rms(broyden)= 0.27628E-02
rms(prec ) = 0.37184E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7226
5.4728 2.8199 2.4957 1.0707 1.0707 1.1523 1.1523 0.9967 0.9967 0.8247
0.8964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77793.48202133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40818611
PAW double counting = 82166.27173433 -81769.64621099
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5274.63436464
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34217864 eV
energy without entropy = -846.35377452 energy(sigma->0) = -846.34604393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1211192E-02 (-0.1864263E-04)
number of electron 559.9999772 magnetization
augmentation part 41.6678809 magnetization
Broyden mixing:
rms(total) = 0.25005E-02 rms(broyden)= 0.24994E-02
rms(prec ) = 0.29749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6729
5.7689 2.8203 2.4858 1.4131 1.0657 1.0657 1.0172 1.0172 1.0783 0.9336
0.7825 0.6263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77795.44179199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41444332
PAW double counting = 82166.69153366 -81770.06907303
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5272.67899968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34338983 eV
energy without entropy = -846.35498571 energy(sigma->0) = -846.34725512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.6359359E-03 (-0.5125530E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6681456 magnetization
Broyden mixing:
rms(total) = 0.13785E-02 rms(broyden)= 0.13778E-02
rms(prec ) = 0.17784E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7284
6.0444 2.8059 2.5474 1.9368 1.0406 1.0406 1.1350 1.1350 1.1141 0.8795
0.8795 0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77795.88775432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.41035098
PAW double counting = 82153.40384138 -81756.78064718
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5272.23031452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34402577 eV
energy without entropy = -846.35562164 energy(sigma->0) = -846.34789106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2364
total energy-change (2. order) :-0.5443508E-03 (-0.2356692E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6683461 magnetization
Broyden mixing:
rms(total) = 0.56273E-03 rms(broyden)= 0.56217E-03
rms(prec ) = 0.83593E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8364
7.1679 3.4949 2.6381 2.4326 1.0305 1.0305 1.2049 1.1169 0.9414 0.9414
0.9642 0.9642 0.8913 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77796.39136818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40720007
PAW double counting = 82145.57344070 -81748.94996857
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.72437202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34457012 eV
energy without entropy = -846.35616600 energy(sigma->0) = -846.34843541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2153685E-03 (-0.1614208E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6685838 magnetization
Broyden mixing:
rms(total) = 0.57145E-03 rms(broyden)= 0.57117E-03
rms(prec ) = 0.65952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8124
7.2244 3.5940 2.6779 2.4526 1.0590 1.0590 1.2488 1.1232 1.1232 1.0181
1.0181 0.9602 0.9602 0.8338 0.8338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77796.70444952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40465351
PAW double counting = 82143.67243593 -81747.04877970
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.40914359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34478549 eV
energy without entropy = -846.35638136 energy(sigma->0) = -846.34865078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.4351971E-04 (-0.1109510E-05)
number of electron 559.9999772 magnetization
augmentation part 41.6684710 magnetization
Broyden mixing:
rms(total) = 0.55103E-03 rms(broyden)= 0.55087E-03
rms(prec ) = 0.59414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7615
7.3323 3.5246 2.6933 2.4298 1.1905 1.1905 1.0947 1.0947 1.1484 1.1484
0.9798 0.8302 0.9048 0.9048 0.8589 0.8589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77796.78758420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40716279
PAW double counting = 82144.33372147 -81747.70998519
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.32864176
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34482901 eV
energy without entropy = -846.35642488 energy(sigma->0) = -846.34869430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1195476E-04 (-0.2544525E-06)
number of electron 559.9999772 magnetization
augmentation part 41.6684939 magnetization
Broyden mixing:
rms(total) = 0.41390E-03 rms(broyden)= 0.41387E-03
rms(prec ) = 0.45296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
7.6777 4.1652 2.8774 2.4497 2.0495 1.4315 1.1190 1.1190 1.0487 1.0487
0.9605 0.9605 1.0463 1.0463 0.9339 0.8510 0.8510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77796.80920721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40729369
PAW double counting = 82145.12045272 -81748.49649786
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.30738018
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34484096 eV
energy without entropy = -846.35643684 energy(sigma->0) = -846.34870625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1946449E-04 (-0.2795911E-06)
number of electron 559.9999772 magnetization
augmentation part 41.6684594 magnetization
Broyden mixing:
rms(total) = 0.13271E-03 rms(broyden)= 0.13251E-03
rms(prec ) = 0.15652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8614
7.7987 4.7428 2.8931 2.5863 2.3494 1.1209 1.1209 1.3506 1.0233 1.0233
1.0756 1.0756 0.9484 0.9484 0.9279 0.8645 0.8645 0.7907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77796.90343291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40869654
PAW double counting = 82145.90633228 -81749.28222181
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.21473240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34486043 eV
energy without entropy = -846.35645630 energy(sigma->0) = -846.34872572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1739456E-05 (-0.8628500E-07)
number of electron 559.9999772 magnetization
augmentation part 41.6684594 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45867.01173102
-Hartree energ DENC = -77796.92765214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40882529
PAW double counting = 82146.13555483 -81749.51148905
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.19059898
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34486217 eV
energy without entropy = -846.35645804 energy(sigma->0) = -846.34872746
--------------------------------------------------------------------------------------------------------
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 -90.3005 2 -90.2955 3 -90.2217 4 -89.9525 5 -90.0647
6 -90.2184 7 -90.4190 8 -90.1861 9 -90.2400 10 -90.4134
11 -89.9252 12 -90.4278 13 -90.2060 14 -90.3470 15 -90.4470
16 -90.2760 17 -91.1736 18 -89.9655 19 -90.3832 20 -90.1895
21 -90.4610 22 -90.2366 23 -90.1705 24 -90.6696 25 -89.9448
26 -90.5656 27 -90.1837 28 -91.1837 29 -90.8050 30 -90.6066
31 -90.8739 32 -75.4407 33 -76.2989 34 -76.1482 35 -76.0195
36 -76.4542 37 -76.1195 38 -76.1413 39 -75.8831 40 -76.0585
41 -76.2408 42 -76.0678 43 -75.7422 44 -76.1905 45 -76.3266
46 -76.1904 47 -76.7482 48 -75.4691 49 -75.9813 50 -76.1011
51 -76.1613 52 -76.4227 53 -76.2210 54 -76.1561 55 -76.2217
56 -76.0466 57 -76.3352 58 -76.0477 59 -76.3747 60 -76.1207
61 -76.0733 62 -76.5604 63 -75.4690 64 -76.4945 65 -76.1296
66 -76.9209 67 -76.5047 68 -76.4234 69 -76.1145 70 -76.5971
71 -76.0696 72 -76.3570 73 -76.0535 74 -76.5435 75 -76.2659
76 -76.7640 77 -76.2836 78 -76.3493 79 -75.4939 80 -76.1028
81 -76.0864 82 -76.5031 83 -76.4880 84 -76.2372 85 -76.1565
86 -76.9245 87 -76.0459 88 -76.5215 89 -76.0359 90 -76.4820
91 -76.1755 92 -76.1948 93 -76.1855 94 -76.4607 95 -76.3899
96 -76.4645 97 -76.3290 98 -76.3531 99 -76.1386 100 -76.2350
101 -74.9432 102 -38.9283 103 -40.6642 104 -38.9643 105 -40.6189
106 -38.9409 107 -40.7093 108 -38.9691 109 -40.6900 110 -40.4211
111 -40.3445 112 -40.5609 113 -40.2244 114 -40.1595 115 -40.3158
116 -39.0691 117 -39.3303
E-fermi : -1.4865 XC(G=0): -6.1476 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.4146 2.00000
2 -21.8659 2.00000
3 -21.8146 2.00000
4 -21.6961 2.00000
5 -21.6211 2.00000
6 -21.5846 2.00000
7 -21.5528 2.00000
8 -21.4748 2.00000
9 -21.4104 2.00000
10 -21.4084 2.00000
11 -21.3868 2.00000
12 -21.3506 2.00000
13 -21.3049 2.00000
14 -21.1920 2.00000
15 -21.1136 2.00000
16 -21.1052 2.00000
17 -21.0833 2.00000
18 -21.0636 2.00000
19 -21.0144 2.00000
20 -20.9554 2.00000
21 -20.9451 2.00000
22 -20.8762 2.00000
23 -20.8559 2.00000
24 -20.7818 2.00000
25 -20.7565 2.00000
26 -20.6674 2.00000
27 -20.6278 2.00000
28 -20.5626 2.00000
29 -20.5275 2.00000
30 -20.5026 2.00000
31 -20.4164 2.00000
32 -20.3983 2.00000
33 -20.3435 2.00000
34 -20.3317 2.00000
35 -20.3033 2.00000
36 -20.2860 2.00000
37 -20.2726 2.00000
38 -20.2103 2.00000
39 -20.1519 2.00000
40 -20.1485 2.00000
41 -20.1384 2.00000
42 -20.1308 2.00000
43 -20.0882 2.00000
44 -20.0672 2.00000
45 -20.0297 2.00000
46 -20.0117 2.00000
47 -19.9969 2.00000
48 -19.9653 2.00000
49 -19.9544 2.00000
50 -19.9402 2.00000
51 -19.9090 2.00000
52 -19.9031 2.00000
53 -19.8836 2.00000
54 -19.8540 2.00000
55 -19.8474 2.00000
56 -19.8120 2.00000
57 -19.8048 2.00000
58 -19.7797 2.00000
59 -19.7645 2.00000
60 -19.7383 2.00000
61 -19.7328 2.00000
62 -19.7306 2.00000
63 -19.6941 2.00000
64 -19.6802 2.00000
65 -19.6585 2.00000
66 -19.6538 2.00000
67 -19.6412 2.00000
68 -19.5762 2.00000
69 -19.5476 2.00000
70 -19.5147 2.00000
71 -11.7137 2.00000
72 -11.2798 2.00000
73 -11.1614 2.00000
74 -10.9678 2.00000
75 -10.9346 2.00000
76 -10.9086 2.00000
77 -10.8633 2.00000
78 -10.7775 2.00000
79 -10.7702 2.00000
80 -10.7344 2.00000
81 -10.4952 2.00000
82 -10.0923 2.00000
83 -10.0065 2.00000
84 -9.9724 2.00000
85 -9.9579 2.00000
86 -9.9441 2.00000
87 -9.9321 2.00000
88 -9.8635 2.00000
89 -9.8550 2.00000
90 -9.7090 2.00000
91 -9.6543 2.00000
92 -9.4955 2.00000
93 -9.1529 2.00000
94 -9.0532 2.00000
95 -8.9504 2.00000
96 -8.9168 2.00000
97 -8.8559 2.00000
98 -8.8165 2.00000
99 -8.7584 2.00000
100 -8.7312 2.00000
101 -8.6976 2.00000
102 -8.5941 2.00000
103 -8.5718 2.00000
104 -8.5082 2.00000
105 -8.4466 2.00000
106 -8.3660 2.00000
107 -8.3413 2.00000
108 -8.2592 2.00000
109 -8.1565 2.00000
110 -8.1190 2.00000
111 -8.0959 2.00000
112 -8.0458 2.00000
113 -8.0267 2.00000
114 -8.0012 2.00000
115 -7.9913 2.00000
116 -7.9529 2.00000
117 -7.9472 2.00000
118 -7.9045 2.00000
119 -7.8882 2.00000
120 -7.8870 2.00000
121 -7.8591 2.00000
122 -7.8297 2.00000
123 -7.8091 2.00000
124 -7.7826 2.00000
125 -7.7383 2.00000
126 -7.7060 2.00000
127 -7.6867 2.00000
128 -7.6829 2.00000
129 -7.6142 2.00000
130 -7.5989 2.00000
131 -7.5483 2.00000
132 -7.5348 2.00000
133 -7.4795 2.00000
134 -7.4744 2.00000
135 -7.4270 2.00000
136 -7.4052 2.00000
137 -7.3610 2.00000
138 -7.2768 2.00000
139 -7.1869 2.00000
140 -7.0945 2.00000
141 -6.9285 2.00000
142 -6.6088 2.00000
143 -6.2330 2.00000
144 -5.9730 2.00000
145 -5.8676 2.00000
146 -5.7818 2.00000
147 -5.7514 2.00000
148 -5.7035 2.00000
149 -5.6718 2.00000
150 -5.6664 2.00000
151 -5.6058 2.00000
152 -5.6017 2.00000
153 -5.5517 2.00000
154 -5.5017 2.00000
155 -5.4898 2.00000
156 -5.4614 2.00000
157 -5.4474 2.00000
158 -5.4390 2.00000
159 -5.3911 2.00000
160 -5.3760 2.00000
161 -5.3595 2.00000
162 -5.3462 2.00000
163 -5.3343 2.00000
164 -5.2914 2.00000
165 -5.2391 2.00000
166 -5.2232 2.00000
167 -5.1998 2.00000
168 -5.1692 2.00000
169 -5.0868 2.00000
170 -5.0608 2.00000
171 -5.0360 2.00000
172 -5.0264 2.00000
173 -5.0112 2.00000
174 -4.9977 2.00000
175 -4.9660 2.00000
176 -4.9296 2.00000
177 -4.9123 2.00000
178 -4.8967 2.00000
179 -4.8618 2.00000
180 -4.8479 2.00000
181 -4.8247 2.00000
182 -4.8105 2.00000
183 -4.7929 2.00000
184 -4.7495 2.00000
185 -4.7306 2.00000
186 -4.7105 2.00000
187 -4.6967 2.00000
188 -4.6882 2.00000
189 -4.6769 2.00000
190 -4.6345 2.00000
191 -4.6027 2.00000
192 -4.5922 2.00000
193 -4.5710 2.00000
194 -4.5585 2.00000
195 -4.5224 2.00000
196 -4.5096 2.00000
197 -4.4929 2.00000
198 -4.4535 2.00000
199 -4.4344 2.00000
200 -4.3975 2.00000
201 -4.3909 2.00000
202 -4.3750 2.00000
203 -4.3519 2.00000
204 -4.3198 2.00000
205 -4.3105 2.00000
206 -4.2846 2.00000
207 -4.2688 2.00000
208 -4.2346 2.00000
209 -4.2208 2.00000
210 -4.2066 2.00000
211 -4.1493 2.00000
212 -4.1399 2.00000
213 -4.1139 2.00000
214 -4.1021 2.00000
215 -4.0836 2.00000
216 -4.0207 2.00000
217 -4.0102 2.00000
218 -3.9711 2.00000
219 -3.9312 2.00000
220 -3.9122 2.00000
221 -3.9073 2.00000
222 -3.8945 2.00000
223 -3.8607 2.00000
224 -3.8363 2.00000
225 -3.8227 2.00000
226 -3.8114 2.00000
227 -3.7820 2.00000
228 -3.7616 2.00000
229 -3.7383 2.00000
230 -3.7254 2.00000
231 -3.7075 2.00000
232 -3.6962 2.00000
233 -3.6516 2.00000
234 -3.6309 2.00000
235 -3.6091 2.00000
236 -3.5930 2.00000
237 -3.5628 2.00000
238 -3.5447 2.00000
239 -3.5200 2.00000
240 -3.4964 2.00000
241 -3.4741 2.00000
242 -3.4541 2.00000
243 -3.4156 2.00000
244 -3.4020 2.00000
245 -3.3763 2.00000
246 -3.3634 2.00000
247 -3.3453 2.00000
248 -3.3200 2.00000
249 -3.3111 2.00000
250 -3.2713 2.00000
251 -3.2561 2.00000
252 -3.2420 2.00000
253 -3.2100 2.00000
254 -3.2001 2.00000
255 -3.1646 2.00000
256 -3.1387 2.00000
257 -3.1244 2.00000
258 -3.1094 2.00000
259 -3.0775 2.00000
260 -3.0754 2.00000
261 -3.0517 2.00000
262 -3.0281 2.00000
263 -3.0138 2.00000
264 -3.0042 2.00000
265 -2.9739 2.00000
266 -2.9619 2.00000
267 -2.9353 2.00000
268 -2.8682 2.00000
269 -2.8517 2.00000
270 -2.8345 2.00000
271 -2.8042 2.00000
272 -2.7386 2.00000
273 -2.6984 2.00000
274 -2.6827 2.00000
275 -2.6543 2.00000
276 -2.5605 2.00000
277 -2.5013 2.00000
278 -2.4759 2.00000
279 -2.4246 2.00000
280 -1.6550 2.00028
281 2.4738 -0.00000
282 3.1287 -0.00000
283 3.4864 -0.00000
284 3.7444 -0.00000
285 4.3433 0.00000
286 4.4619 0.00000
287 4.4933 0.00000
288 4.5349 0.00000
289 4.5740 0.00000
290 4.7243 0.00000
291 4.7950 0.00000
292 4.8906 0.00000
293 5.1639 0.00000
294 5.1931 0.00000
295 5.2359 0.00000
296 5.2957 0.00000
297 5.3395 0.00000
298 5.3831 0.00000
299 5.4332 0.00000
300 5.4643 0.00000
301 5.5855 0.00000
302 5.6189 0.00000
303 5.6945 0.00000
304 5.7438 0.00000
305 5.8284 0.00000
306 5.8678 0.00000
307 5.9236 0.00000
308 6.0035 0.00000
309 6.0309 0.00000
310 6.0923 0.00000
311 6.1950 0.00000
312 6.2268 0.00000
313 6.2359 0.00000
314 6.2397 0.00000
315 6.2978 0.00000
316 6.3429 0.00000
317 6.3645 0.00000
318 6.3904 0.00000
319 6.4099 0.00000
320 6.4293 0.00000
321 6.5399 0.00000
322 6.5444 0.00000
323 6.5738 0.00000
324 6.6054 0.00000
325 6.6408 0.00000
326 6.6548 0.00000
327 6.6638 0.00000
328 6.7333 0.00000
329 6.7770 0.00000
330 6.7854 0.00000
331 6.8086 0.00000
332 6.8408 0.00000
333 6.8597 0.00000
334 6.8828 0.00000
335 6.9007 0.00000
336 6.9330 0.00000
337 6.9539 0.00000
338 6.9931 0.00000
339 7.0894 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.3976 2.00000
2 -21.9035 2.00000
3 -21.7887 2.00000
4 -21.6896 2.00000
5 -21.6290 2.00000
6 -21.5806 2.00000
7 -21.5433 2.00000
8 -21.4815 2.00000
9 -21.4220 2.00000
10 -21.3698 2.00000
11 -21.3229 2.00000
12 -21.3060 2.00000
13 -21.2894 2.00000
14 -21.2663 2.00000
15 -21.2599 2.00000
16 -21.2321 2.00000
17 -21.1714 2.00000
18 -21.1564 2.00000
19 -20.9479 2.00000
20 -20.9047 2.00000
21 -20.8309 2.00000
22 -20.8254 2.00000
23 -20.7853 2.00000
24 -20.7417 2.00000
25 -20.6736 2.00000
26 -20.6682 2.00000
27 -20.6280 2.00000
28 -20.6008 2.00000
29 -20.5763 2.00000
30 -20.4946 2.00000
31 -20.4270 2.00000
32 -20.4015 2.00000
33 -20.3483 2.00000
34 -20.3085 2.00000
35 -20.2736 2.00000
36 -20.2394 2.00000
37 -20.2241 2.00000
38 -20.2071 2.00000
39 -20.2010 2.00000
40 -20.1896 2.00000
41 -20.1433 2.00000
42 -20.1052 2.00000
43 -20.0652 2.00000
44 -20.0368 2.00000
45 -20.0226 2.00000
46 -20.0151 2.00000
47 -20.0022 2.00000
48 -19.9777 2.00000
49 -19.9675 2.00000
50 -19.9472 2.00000
51 -19.9129 2.00000
52 -19.9030 2.00000
53 -19.8907 2.00000
54 -19.8726 2.00000
55 -19.8473 2.00000
56 -19.8198 2.00000
57 -19.8134 2.00000
58 -19.7723 2.00000
59 -19.7588 2.00000
60 -19.7482 2.00000
61 -19.7362 2.00000
62 -19.7335 2.00000
63 -19.7302 2.00000
64 -19.7236 2.00000
65 -19.6679 2.00000
66 -19.6494 2.00000
67 -19.6432 2.00000
68 -19.5666 2.00000
69 -19.5468 2.00000
70 -19.5132 2.00000
71 -11.4973 2.00000
72 -11.3808 2.00000
73 -11.1984 2.00000
74 -11.0635 2.00000
75 -10.9838 2.00000
76 -10.9007 2.00000
77 -10.6953 2.00000
78 -10.6438 2.00000
79 -10.5964 2.00000
80 -10.5796 2.00000
81 -10.5618 2.00000
82 -10.5135 2.00000
83 -10.4288 2.00000
84 -10.3428 2.00000
85 -10.0077 2.00000
86 -9.9436 2.00000
87 -9.8729 2.00000
88 -9.7579 2.00000
89 -9.6012 2.00000
90 -9.2991 2.00000
91 -9.2585 2.00000
92 -9.2173 2.00000
93 -9.1861 2.00000
94 -9.1665 2.00000
95 -9.1576 2.00000
96 -9.1053 2.00000
97 -9.0617 2.00000
98 -8.9323 2.00000
99 -8.7726 2.00000
100 -8.7354 2.00000
101 -8.6656 2.00000
102 -8.6559 2.00000
103 -8.5625 2.00000
104 -8.5313 2.00000
105 -8.4733 2.00000
106 -8.3641 2.00000
107 -8.2836 2.00000
108 -8.2374 2.00000
109 -8.1667 2.00000
110 -8.1089 2.00000
111 -8.0599 2.00000
112 -8.0303 2.00000
113 -8.0240 2.00000
114 -8.0063 2.00000
115 -7.9567 2.00000
116 -7.9503 2.00000
117 -7.9247 2.00000
118 -7.9036 2.00000
119 -7.8729 2.00000
120 -7.8630 2.00000
121 -7.8298 2.00000
122 -7.7919 2.00000
123 -7.7663 2.00000
124 -7.7417 2.00000
125 -7.7369 2.00000
126 -7.7306 2.00000
127 -7.7041 2.00000
128 -7.6850 2.00000
129 -7.6573 2.00000
130 -7.6124 2.00000
131 -7.5629 2.00000
132 -7.5375 2.00000
133 -7.5016 2.00000
134 -7.4730 2.00000
135 -7.4500 2.00000
136 -7.4275 2.00000
137 -7.4104 2.00000
138 -7.3324 2.00000
139 -7.1617 2.00000
140 -7.0625 2.00000
141 -6.9124 2.00000
142 -6.6519 2.00000
143 -6.1554 2.00000
144 -5.9924 2.00000
145 -5.8732 2.00000
146 -5.7971 2.00000
147 -5.7440 2.00000
148 -5.7233 2.00000
149 -5.6998 2.00000
150 -5.6557 2.00000
151 -5.6356 2.00000
152 -5.6008 2.00000
153 -5.5629 2.00000
154 -5.5123 2.00000
155 -5.5079 2.00000
156 -5.4389 2.00000
157 -5.4045 2.00000
158 -5.3785 2.00000
159 -5.3466 2.00000
160 -5.3407 2.00000
161 -5.3235 2.00000
162 -5.2944 2.00000
163 -5.2662 2.00000
164 -5.2417 2.00000
165 -5.2333 2.00000
166 -5.2002 2.00000
167 -5.1751 2.00000
168 -5.1570 2.00000
169 -5.1258 2.00000
170 -5.1150 2.00000
171 -5.0877 2.00000
172 -5.0689 2.00000
173 -5.0502 2.00000
174 -5.0367 2.00000
175 -4.9974 2.00000
176 -4.9858 2.00000
177 -4.9652 2.00000
178 -4.9423 2.00000
179 -4.9250 2.00000
180 -4.8773 2.00000
181 -4.8326 2.00000
182 -4.8102 2.00000
183 -4.7746 2.00000
184 -4.7493 2.00000
185 -4.7332 2.00000
186 -4.6830 2.00000
187 -4.6752 2.00000
188 -4.6742 2.00000
189 -4.6377 2.00000
190 -4.6086 2.00000
191 -4.6025 2.00000
192 -4.5810 2.00000
193 -4.5342 2.00000
194 -4.5203 2.00000
195 -4.5039 2.00000
196 -4.4831 2.00000
197 -4.4572 2.00000
198 -4.4390 2.00000
199 -4.4258 2.00000
200 -4.4182 2.00000
201 -4.3745 2.00000
202 -4.3523 2.00000
203 -4.3371 2.00000
204 -4.2954 2.00000
205 -4.2810 2.00000
206 -4.2578 2.00000
207 -4.2489 2.00000
208 -4.2343 2.00000
209 -4.2280 2.00000
210 -4.1909 2.00000
211 -4.1462 2.00000
212 -4.1413 2.00000
213 -4.1180 2.00000
214 -4.0834 2.00000
215 -4.0641 2.00000
216 -4.0613 2.00000
217 -4.0461 2.00000
218 -4.0190 2.00000
219 -3.9873 2.00000
220 -3.9463 2.00000
221 -3.9094 2.00000
222 -3.8698 2.00000
223 -3.8579 2.00000
224 -3.8482 2.00000
225 -3.8291 2.00000
226 -3.8178 2.00000
227 -3.8034 2.00000
228 -3.7795 2.00000
229 -3.7672 2.00000
230 -3.7305 2.00000
231 -3.7150 2.00000
232 -3.7105 2.00000
233 -3.6684 2.00000
234 -3.6530 2.00000
235 -3.6415 2.00000
236 -3.6066 2.00000
237 -3.5944 2.00000
238 -3.5660 2.00000
239 -3.5387 2.00000
240 -3.4990 2.00000
241 -3.4751 2.00000
242 -3.4416 2.00000
243 -3.4028 2.00000
244 -3.3782 2.00000
245 -3.3523 2.00000
246 -3.3510 2.00000
247 -3.3195 2.00000
248 -3.3004 2.00000
249 -3.2949 2.00000
250 -3.2800 2.00000
251 -3.2776 2.00000
252 -3.2515 2.00000
253 -3.2019 2.00000
254 -3.1698 2.00000
255 -3.1417 2.00000
256 -3.1274 2.00000
257 -3.1120 2.00000
258 -3.0838 2.00000
259 -3.0770 2.00000
260 -3.0689 2.00000
261 -3.0540 2.00000
262 -3.0269 2.00000
263 -3.0134 2.00000
264 -2.9901 2.00000
265 -2.9791 2.00000
266 -2.9345 2.00000
267 -2.9244 2.00000
268 -2.8783 2.00000
269 -2.8713 2.00000
270 -2.8647 2.00000
271 -2.7965 2.00000
272 -2.7688 2.00000
273 -2.7160 2.00000
274 -2.6525 2.00000
275 -2.6316 2.00000
276 -2.5834 2.00000
277 -2.5137 2.00000
278 -2.4805 2.00000
279 -2.4659 2.00000
280 -1.6545 1.99930
281 2.7812 -0.00000
282 3.3244 -0.00000
283 3.6255 -0.00000
284 3.6705 -0.00000
285 3.9145 0.00000
286 4.1430 0.00000
287 4.2627 0.00000
288 4.6481 0.00000
289 4.7346 0.00000
290 4.7557 0.00000
291 4.7797 0.00000
292 4.8222 0.00000
293 4.9151 0.00000
294 5.0796 0.00000
295 5.1069 0.00000
296 5.2305 0.00000
297 5.3307 0.00000
298 5.4148 0.00000
299 5.5528 0.00000
300 5.6228 0.00000
301 5.6717 0.00000
302 5.6986 0.00000
303 5.7554 0.00000
304 5.7894 0.00000
305 5.8183 0.00000
306 5.9044 0.00000
307 5.9728 0.00000
308 6.0139 0.00000
309 6.0615 0.00000
310 6.1205 0.00000
311 6.1406 0.00000
312 6.1796 0.00000
313 6.2400 0.00000
314 6.2978 0.00000
315 6.3078 0.00000
316 6.3499 0.00000
317 6.3720 0.00000
318 6.4399 0.00000
319 6.4536 0.00000
320 6.5296 0.00000
321 6.5486 0.00000
322 6.5690 0.00000
323 6.6003 0.00000
324 6.6130 0.00000
325 6.6528 0.00000
326 6.6848 0.00000
327 6.7283 0.00000
328 6.7518 0.00000
329 6.7753 0.00000
330 6.7930 0.00000
331 6.8256 0.00000
332 6.8521 0.00000
333 6.8656 0.00000
334 6.8780 0.00000
335 6.9028 0.00000
336 6.9348 0.00000
337 6.9547 0.00000
338 6.9694 0.00000
339 7.0269 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.4024 2.00000
2 -21.8598 2.00000
3 -21.7776 2.00000
4 -21.7233 2.00000
5 -21.6781 2.00000
6 -21.5676 2.00000
7 -21.5415 2.00000
8 -21.4738 2.00000
9 -21.4133 2.00000
10 -21.3635 2.00000
11 -21.3525 2.00000
12 -21.3071 2.00000
13 -21.2851 2.00000
14 -21.2583 2.00000
15 -21.2549 2.00000
16 -21.2298 2.00000
17 -21.2056 2.00000
18 -21.0323 2.00000
19 -20.9618 2.00000
20 -20.9346 2.00000
21 -20.8740 2.00000
22 -20.8506 2.00000
23 -20.7830 2.00000
24 -20.7419 2.00000
25 -20.6885 2.00000
26 -20.6765 2.00000
27 -20.6138 2.00000
28 -20.5690 2.00000
29 -20.5613 2.00000
30 -20.5366 2.00000
31 -20.4627 2.00000
32 -20.3913 2.00000
33 -20.3508 2.00000
34 -20.2942 2.00000
35 -20.2793 2.00000
36 -20.2354 2.00000
37 -20.2317 2.00000
38 -20.2126 2.00000
39 -20.2075 2.00000
40 -20.1783 2.00000
41 -20.1172 2.00000
42 -20.0916 2.00000
43 -20.0629 2.00000
44 -20.0298 2.00000
45 -20.0268 2.00000
46 -20.0137 2.00000
47 -19.9922 2.00000
48 -19.9658 2.00000
49 -19.9392 2.00000
50 -19.9153 2.00000
51 -19.9071 2.00000
52 -19.8925 2.00000
53 -19.8834 2.00000
54 -19.8659 2.00000
55 -19.8448 2.00000
56 -19.8381 2.00000
57 -19.8235 2.00000
58 -19.7889 2.00000
59 -19.7819 2.00000
60 -19.7742 2.00000
61 -19.7707 2.00000
62 -19.7486 2.00000
63 -19.6862 2.00000
64 -19.6639 2.00000
65 -19.6625 2.00000
66 -19.6490 2.00000
67 -19.6277 2.00000
68 -19.6195 2.00000
69 -19.5917 2.00000
70 -19.5040 2.00000
71 -11.5284 2.00000
72 -11.4354 2.00000
73 -11.2037 2.00000
74 -11.0536 2.00000
75 -10.8697 2.00000
76 -10.8616 2.00000
77 -10.7300 2.00000
78 -10.6577 2.00000
79 -10.5967 2.00000
80 -10.5234 2.00000
81 -10.5144 2.00000
82 -10.4929 2.00000
83 -10.4618 2.00000
84 -10.4501 2.00000
85 -9.9610 2.00000
86 -9.9457 2.00000
87 -9.9176 2.00000
88 -9.8373 2.00000
89 -9.4092 2.00000
90 -9.3183 2.00000
91 -9.3054 2.00000
92 -9.2527 2.00000
93 -9.2103 2.00000
94 -9.1875 2.00000
95 -9.1245 2.00000
96 -9.1022 2.00000
97 -9.0789 2.00000
98 -8.8602 2.00000
99 -8.8141 2.00000
100 -8.6435 2.00000
101 -8.5794 2.00000
102 -8.5452 2.00000
103 -8.4540 2.00000
104 -8.4329 2.00000
105 -8.4245 2.00000
106 -8.3947 2.00000
107 -8.3643 2.00000
108 -8.3541 2.00000
109 -8.3272 2.00000
110 -8.2783 2.00000
111 -8.1414 2.00000
112 -8.1299 2.00000
113 -8.0648 2.00000
114 -8.0192 2.00000
115 -7.9968 2.00000
116 -7.9608 2.00000
117 -7.9217 2.00000
118 -7.8667 2.00000
119 -7.8511 2.00000
120 -7.8239 2.00000
121 -7.8024 2.00000
122 -7.7961 2.00000
123 -7.7661 2.00000
124 -7.7462 2.00000
125 -7.7411 2.00000
126 -7.7156 2.00000
127 -7.6846 2.00000
128 -7.6771 2.00000
129 -7.6204 2.00000
130 -7.5996 2.00000
131 -7.5685 2.00000
132 -7.5610 2.00000
133 -7.5153 2.00000
134 -7.4963 2.00000
135 -7.4804 2.00000
136 -7.3838 2.00000
137 -7.3628 2.00000
138 -7.3522 2.00000
139 -7.1694 2.00000
140 -7.1031 2.00000
141 -6.9374 2.00000
142 -6.6040 2.00000
143 -6.1821 2.00000
144 -5.9940 2.00000
145 -5.8905 2.00000
146 -5.8018 2.00000
147 -5.7277 2.00000
148 -5.6524 2.00000
149 -5.6385 2.00000
150 -5.5904 2.00000
151 -5.5749 2.00000
152 -5.5569 2.00000
153 -5.5481 2.00000
154 -5.5295 2.00000
155 -5.4995 2.00000
156 -5.4577 2.00000
157 -5.4503 2.00000
158 -5.4056 2.00000
159 -5.3948 2.00000
160 -5.3692 2.00000
161 -5.3425 2.00000
162 -5.3066 2.00000
163 -5.2895 2.00000
164 -5.2299 2.00000
165 -5.1958 2.00000
166 -5.1662 2.00000
167 -5.1592 2.00000
168 -5.1444 2.00000
169 -5.1168 2.00000
170 -5.0957 2.00000
171 -5.0749 2.00000
172 -5.0628 2.00000
173 -5.0310 2.00000
174 -5.0162 2.00000
175 -4.9826 2.00000
176 -4.9532 2.00000
177 -4.9250 2.00000
178 -4.9159 2.00000
179 -4.8918 2.00000
180 -4.8565 2.00000
181 -4.8246 2.00000
182 -4.8068 2.00000
183 -4.7963 2.00000
184 -4.7646 2.00000
185 -4.7606 2.00000
186 -4.7430 2.00000
187 -4.7209 2.00000
188 -4.6842 2.00000
189 -4.6753 2.00000
190 -4.6345 2.00000
191 -4.6327 2.00000
192 -4.5958 2.00000
193 -4.5721 2.00000
194 -4.5517 2.00000
195 -4.5118 2.00000
196 -4.4890 2.00000
197 -4.4754 2.00000
198 -4.4445 2.00000
199 -4.4263 2.00000
200 -4.3950 2.00000
201 -4.3646 2.00000
202 -4.3320 2.00000
203 -4.3248 2.00000
204 -4.2911 2.00000
205 -4.2700 2.00000
206 -4.2510 2.00000
207 -4.2287 2.00000
208 -4.2095 2.00000
209 -4.1949 2.00000
210 -4.1496 2.00000
211 -4.1285 2.00000
212 -4.1267 2.00000
213 -4.1186 2.00000
214 -4.0858 2.00000
215 -4.0631 2.00000
216 -4.0460 2.00000
217 -4.0243 2.00000
218 -4.0086 2.00000
219 -3.9887 2.00000
220 -3.9768 2.00000
221 -3.9687 2.00000
222 -3.9320 2.00000
223 -3.9223 2.00000
224 -3.8827 2.00000
225 -3.8820 2.00000
226 -3.8283 2.00000
227 -3.7922 2.00000
228 -3.7738 2.00000
229 -3.7236 2.00000
230 -3.7145 2.00000
231 -3.6982 2.00000
232 -3.6860 2.00000
233 -3.6724 2.00000
234 -3.6611 2.00000
235 -3.5931 2.00000
236 -3.5898 2.00000
237 -3.5749 2.00000
238 -3.5581 2.00000
239 -3.4864 2.00000
240 -3.4655 2.00000
241 -3.4502 2.00000
242 -3.4285 2.00000
243 -3.4154 2.00000
244 -3.4058 2.00000
245 -3.3905 2.00000
246 -3.3320 2.00000
247 -3.3188 2.00000
248 -3.2910 2.00000
249 -3.2835 2.00000
250 -3.2659 2.00000
251 -3.2575 2.00000
252 -3.2373 2.00000
253 -3.2157 2.00000
254 -3.1982 2.00000
255 -3.1849 2.00000
256 -3.1586 2.00000
257 -3.1327 2.00000
258 -3.1177 2.00000
259 -3.1081 2.00000
260 -3.0960 2.00000
261 -3.0680 2.00000
262 -3.0391 2.00000
263 -2.9915 2.00000
264 -2.9812 2.00000
265 -2.9577 2.00000
266 -2.9397 2.00000
267 -2.9136 2.00000
268 -2.8934 2.00000
269 -2.8856 2.00000
270 -2.8669 2.00000
271 -2.8280 2.00000
272 -2.7464 2.00000
273 -2.6840 2.00000
274 -2.6749 2.00000
275 -2.6224 2.00000
276 -2.6126 2.00000
277 -2.5093 2.00000
278 -2.4793 2.00000
279 -2.4464 2.00000
280 -1.6552 2.00071
281 2.9436 -0.00000
282 3.1147 -0.00000
283 3.6224 -0.00000
284 3.6622 -0.00000
285 3.9496 0.00000
286 4.0927 0.00000
287 4.1441 0.00000
288 4.5818 0.00000
289 4.7413 0.00000
290 4.7731 0.00000
291 4.8102 0.00000
292 4.8238 0.00000
293 5.0640 0.00000
294 5.1391 0.00000
295 5.2659 0.00000
296 5.2962 0.00000
297 5.3852 0.00000
298 5.4178 0.00000
299 5.5088 0.00000
300 5.5747 0.00000
301 5.6457 0.00000
302 5.6622 0.00000
303 5.6819 0.00000
304 5.7359 0.00000
305 5.8710 0.00000
306 5.9111 0.00000
307 5.9281 0.00000
308 5.9421 0.00000
309 6.0137 0.00000
310 6.0482 0.00000
311 6.1266 0.00000
312 6.2177 0.00000
313 6.2478 0.00000
314 6.2872 0.00000
315 6.3085 0.00000
316 6.3879 0.00000
317 6.4104 0.00000
318 6.4598 0.00000
319 6.4747 0.00000
320 6.4903 0.00000
321 6.5266 0.00000
322 6.5412 0.00000
323 6.5877 0.00000
324 6.6081 0.00000
325 6.6445 0.00000
326 6.6555 0.00000
327 6.6939 0.00000
328 6.7194 0.00000
329 6.7604 0.00000
330 6.8026 0.00000
331 6.8277 0.00000
332 6.8369 0.00000
333 6.8727 0.00000
334 6.8959 0.00000
335 6.9429 0.00000
336 6.9538 0.00000
337 6.9846 0.00000
338 7.0461 0.00000
339 7.0842 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.3866 2.00000
2 -21.8704 2.00000
3 -21.7498 2.00000
4 -21.7156 2.00000
5 -21.6586 2.00000
6 -21.5949 2.00000
7 -21.5535 2.00000
8 -21.4883 2.00000
9 -21.4697 2.00000
10 -21.4271 2.00000
11 -21.3777 2.00000
12 -21.3453 2.00000
13 -21.2904 2.00000
14 -21.2449 2.00000
15 -21.1951 2.00000
16 -21.1736 2.00000
17 -21.1153 2.00000
18 -21.0556 2.00000
19 -21.0452 2.00000
20 -20.9235 2.00000
21 -20.9089 2.00000
22 -20.8961 2.00000
23 -20.7904 2.00000
24 -20.7276 2.00000
25 -20.6948 2.00000
26 -20.6512 2.00000
27 -20.6110 2.00000
28 -20.5348 2.00000
29 -20.4905 2.00000
30 -20.4544 2.00000
31 -20.4231 2.00000
32 -20.3835 2.00000
33 -20.3656 2.00000
34 -20.3502 2.00000
35 -20.2834 2.00000
36 -20.2443 2.00000
37 -20.2228 2.00000
38 -20.1671 2.00000
39 -20.1379 2.00000
40 -20.1080 2.00000
41 -20.1040 2.00000
42 -20.0923 2.00000
43 -20.0788 2.00000
44 -20.0688 2.00000
45 -20.0464 2.00000
46 -20.0205 2.00000
47 -20.0054 2.00000
48 -19.9875 2.00000
49 -19.9690 2.00000
50 -19.9328 2.00000
51 -19.9166 2.00000
52 -19.9032 2.00000
53 -19.8915 2.00000
54 -19.8708 2.00000
55 -19.8481 2.00000
56 -19.8359 2.00000
57 -19.8233 2.00000
58 -19.7962 2.00000
59 -19.7827 2.00000
60 -19.7721 2.00000
61 -19.7542 2.00000
62 -19.7429 2.00000
63 -19.7383 2.00000
64 -19.7221 2.00000
65 -19.6639 2.00000
66 -19.6356 2.00000
67 -19.6198 2.00000
68 -19.6123 2.00000
69 -19.5898 2.00000
70 -19.5015 2.00000
71 -11.3750 2.00000
72 -11.2118 2.00000
73 -11.1463 2.00000
74 -11.0967 2.00000
75 -11.0605 2.00000
76 -10.8859 2.00000
77 -10.8410 2.00000
78 -10.8041 2.00000
79 -10.7576 2.00000
80 -10.6914 2.00000
81 -10.4944 2.00000
82 -10.4163 2.00000
83 -10.3253 2.00000
84 -10.2826 2.00000
85 -10.0048 2.00000
86 -9.9674 2.00000
87 -9.8383 2.00000
88 -9.7170 2.00000
89 -9.5217 2.00000
90 -9.4452 2.00000
91 -9.4026 2.00000
92 -9.2497 2.00000
93 -9.2375 2.00000
94 -9.1157 2.00000
95 -9.0733 2.00000
96 -8.9685 2.00000
97 -8.8931 2.00000
98 -8.7874 2.00000
99 -8.7848 2.00000
100 -8.7552 2.00000
101 -8.7077 2.00000
102 -8.6110 2.00000
103 -8.5961 2.00000
104 -8.4644 2.00000
105 -8.4475 2.00000
106 -8.4261 2.00000
107 -8.3549 2.00000
108 -8.3351 2.00000
109 -8.3219 2.00000
110 -8.2122 2.00000
111 -8.1590 2.00000
112 -8.0605 2.00000
113 -7.9816 2.00000
114 -7.9732 2.00000
115 -7.9506 2.00000
116 -7.9392 2.00000
117 -7.9142 2.00000
118 -7.8790 2.00000
119 -7.8665 2.00000
120 -7.8425 2.00000
121 -7.8201 2.00000
122 -7.8047 2.00000
123 -7.7751 2.00000
124 -7.7724 2.00000
125 -7.7550 2.00000
126 -7.7068 2.00000
127 -7.6819 2.00000
128 -7.6486 2.00000
129 -7.6388 2.00000
130 -7.6219 2.00000
131 -7.5735 2.00000
132 -7.5649 2.00000
133 -7.5075 2.00000
134 -7.5046 2.00000
135 -7.4598 2.00000
136 -7.4449 2.00000
137 -7.3921 2.00000
138 -7.3798 2.00000
139 -7.1272 2.00000
140 -7.0899 2.00000
141 -6.9290 2.00000
142 -6.6517 2.00000
143 -6.1029 2.00000
144 -5.9841 2.00000
145 -5.8544 2.00000
146 -5.8181 2.00000
147 -5.7372 2.00000
148 -5.7038 2.00000
149 -5.6563 2.00000
150 -5.6155 2.00000
151 -5.5942 2.00000
152 -5.5579 2.00000
153 -5.5399 2.00000
154 -5.4979 2.00000
155 -5.4919 2.00000
156 -5.4499 2.00000
157 -5.4215 2.00000
158 -5.3902 2.00000
159 -5.3596 2.00000
160 -5.3284 2.00000
161 -5.3082 2.00000
162 -5.2973 2.00000
163 -5.2559 2.00000
164 -5.2445 2.00000
165 -5.2222 2.00000
166 -5.2194 2.00000
167 -5.1942 2.00000
168 -5.1587 2.00000
169 -5.1400 2.00000
170 -5.1269 2.00000
171 -5.0987 2.00000
172 -5.0633 2.00000
173 -5.0326 2.00000
174 -5.0079 2.00000
175 -4.9925 2.00000
176 -4.9270 2.00000
177 -4.9130 2.00000
178 -4.8939 2.00000
179 -4.8849 2.00000
180 -4.8493 2.00000
181 -4.8371 2.00000
182 -4.8100 2.00000
183 -4.7937 2.00000
184 -4.7720 2.00000
185 -4.7584 2.00000
186 -4.7517 2.00000
187 -4.7426 2.00000
188 -4.7152 2.00000
189 -4.6802 2.00000
190 -4.6502 2.00000
191 -4.6209 2.00000
192 -4.5889 2.00000
193 -4.5445 2.00000
194 -4.5260 2.00000
195 -4.4828 2.00000
196 -4.4647 2.00000
197 -4.4392 2.00000
198 -4.4202 2.00000
199 -4.3922 2.00000
200 -4.3644 2.00000
201 -4.3573 2.00000
202 -4.3212 2.00000
203 -4.3033 2.00000
204 -4.2721 2.00000
205 -4.2617 2.00000
206 -4.2493 2.00000
207 -4.2213 2.00000
208 -4.2056 2.00000
209 -4.1972 2.00000
210 -4.1791 2.00000
211 -4.1683 2.00000
212 -4.1442 2.00000
213 -4.1365 2.00000
214 -4.1189 2.00000
215 -4.0908 2.00000
216 -4.0461 2.00000
217 -4.0164 2.00000
218 -3.9786 2.00000
219 -3.9700 2.00000
220 -3.9555 2.00000
221 -3.9520 2.00000
222 -3.9199 2.00000
223 -3.8816 2.00000
224 -3.8782 2.00000
225 -3.8653 2.00000
226 -3.8577 2.00000
227 -3.8126 2.00000
228 -3.7989 2.00000
229 -3.7719 2.00000
230 -3.7665 2.00000
231 -3.7219 2.00000
232 -3.7131 2.00000
233 -3.6877 2.00000
234 -3.6632 2.00000
235 -3.6400 2.00000
236 -3.6060 2.00000
237 -3.5873 2.00000
238 -3.5552 2.00000
239 -3.5387 2.00000
240 -3.5122 2.00000
241 -3.4827 2.00000
242 -3.4510 2.00000
243 -3.4125 2.00000
244 -3.3961 2.00000
245 -3.3536 2.00000
246 -3.3356 2.00000
247 -3.3268 2.00000
248 -3.2933 2.00000
249 -3.2455 2.00000
250 -3.2297 2.00000
251 -3.2271 2.00000
252 -3.2064 2.00000
253 -3.1859 2.00000
254 -3.1772 2.00000
255 -3.1679 2.00000
256 -3.1349 2.00000
257 -3.1249 2.00000
258 -3.1110 2.00000
259 -3.1023 2.00000
260 -3.0679 2.00000
261 -3.0566 2.00000
262 -3.0355 2.00000
263 -2.9951 2.00000
264 -2.9747 2.00000
265 -2.9534 2.00000
266 -2.9339 2.00000
267 -2.9216 2.00000
268 -2.8887 2.00000
269 -2.8839 2.00000
270 -2.8739 2.00000
271 -2.8519 2.00000
272 -2.7790 2.00000
273 -2.7244 2.00000
274 -2.6974 2.00000
275 -2.5723 2.00000
276 -2.5566 2.00000
277 -2.5361 2.00000
278 -2.5120 2.00000
279 -2.4996 2.00000
280 -1.6547 1.99970
281 3.1751 -0.00000
282 3.3395 -0.00000
283 3.6699 -0.00000
284 4.0409 0.00000
285 4.0618 0.00000
286 4.0872 0.00000
287 4.1100 0.00000
288 4.1841 0.00000
289 4.4327 0.00000
290 4.4773 0.00000
291 4.6300 0.00000
292 4.6927 0.00000
293 4.8171 0.00000
294 4.9847 0.00000
295 5.1124 0.00000
296 5.2250 0.00000
297 5.3031 0.00000
298 5.3877 0.00000
299 5.4432 0.00000
300 5.5861 0.00000
301 5.6337 0.00000
302 5.6420 0.00000
303 5.6763 0.00000
304 5.7860 0.00000
305 5.9149 0.00000
306 5.9673 0.00000
307 6.0415 0.00000
308 6.0883 0.00000
309 6.1444 0.00000
310 6.2129 0.00000
311 6.2636 0.00000
312 6.2958 0.00000
313 6.3318 0.00000
314 6.3633 0.00000
315 6.3707 0.00000
316 6.4327 0.00000
317 6.4648 0.00000
318 6.5004 0.00000
319 6.5178 0.00000
320 6.5573 0.00000
321 6.5709 0.00000
322 6.5957 0.00000
323 6.6613 0.00000
324 6.7010 0.00000
325 6.7139 0.00000
326 6.7358 0.00000
327 6.7727 0.00000
328 6.7861 0.00000
329 6.8037 0.00000
330 6.8406 0.00000
331 6.8767 0.00000
332 6.8811 0.00000
333 6.9051 0.00000
334 6.9249 0.00000
335 6.9490 0.00000
336 6.9651 0.00000
337 6.9796 0.00000
338 7.0099 0.00000
339 7.0609 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.209 26.805 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.805 37.411 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.000 -0.001 -0.000 4.283 -0.000 -0.000 7.988 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.988
-0.003 -0.005 7.988 -0.000 0.000 14.908 -0.001 0.000
-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.010 -0.043 0.047 0.005 0.019
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.010 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.076 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57478.18528 57449.23612-69060.59825 -68.70205 382.21015 -144.96118
Hartree 67424.56228 67149.65162-56777.20986 8.31560 431.68920 -99.76619
E(xc) -2610.44213 -2608.96900 -2610.37686 0.64633 -0.14639 -0.39552
Local ************************117936.34512 67.51958 -834.87916 212.73673
n-local -800.44050 -795.62002 -783.92044 -11.12885 -5.51871 1.34232
augment 335.38504 332.11440 329.82027 0.86006 1.91809 1.79318
Kinetic 10527.94007 10476.72808 10438.97115 11.52629 28.62450 24.71930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2853609 -25.4413787 -43.3716864 9.0369602 3.8976814 -4.5313738
in kB -15.3306032 -18.3239403 -31.2380944 6.5087950 2.8072724 -3.2636841
external PRESSURE = -21.6308793 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
-----------------------------------------------------------------------------------------------
0.465E+01 0.109E+02 0.734E+02 -.420E+01 -.101E+02 -.733E+02 -.441E+00 -.726E+00 -.590E-01 -.562E-04 -.123E-03 -.101E-03
0.231E+01 0.778E+01 0.231E+03 -.247E+01 -.757E+01 -.231E+03 0.789E-01 -.261E+00 -.315E+00 0.318E-05 -.541E-04 0.202E-03
0.434E+02 0.563E+02 -.455E+03 -.433E+02 -.573E+02 0.455E+03 -.122E+00 0.914E+00 -.309E+00 0.718E-04 -.281E-03 0.367E-03
0.238E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.154E-03 -.240E-03 0.981E-04
0.177E+02 -.245E+00 -.763E+02 -.149E+02 0.152E+01 0.769E+02 -.293E+01 -.777E+00 -.128E+01 -.128E-03 -.931E-04 -.283E-03
0.815E+01 0.278E+00 0.375E+03 -.797E+01 -.999E-01 -.375E+03 -.184E+00 -.169E+00 0.290E+00 -.686E-04 -.395E-04 0.328E-03
-.850E+01 0.446E+01 -.215E+03 0.199E+01 -.191E+01 0.216E+03 0.659E+01 -.253E+01 -.859E+00 0.129E-03 -.170E-03 0.888E-05
-.375E+00 -.723E-01 0.742E+02 0.254E+00 -.157E+00 -.740E+02 0.155E-01 -.378E-02 0.208E-01 -.202E-04 0.116E-03 -.101E-03
-.319E+00 0.562E+01 0.227E+03 0.199E+00 -.527E+01 -.227E+03 0.875E-01 -.345E+00 -.263E+00 0.186E-04 0.264E-04 0.217E-03
0.170E+02 -.733E+02 -.473E+03 -.201E+02 0.711E+02 0.469E+03 0.343E+01 0.204E+01 0.419E+01 0.114E-03 0.320E-03 0.799E-03
0.319E+01 -.145E+02 0.509E+03 -.342E+01 0.171E+02 -.510E+03 0.228E+00 -.262E+01 0.161E+01 0.142E-03 -.497E-04 0.106E-04
0.980E+01 0.405E+01 -.103E+03 -.930E+01 -.435E+01 0.102E+03 -.209E+00 0.168E+00 0.736E+00 -.104E-03 0.588E-04 -.451E-04
0.663E+01 -.218E+01 0.373E+03 -.656E+01 0.217E+01 -.374E+03 -.737E-01 -.253E-01 0.376E+00 -.772E-04 0.101E-03 0.317E-03
0.135E+01 0.216E+02 -.272E+03 -.872E+00 -.203E+02 0.273E+03 -.393E+00 -.139E+01 -.133E+01 -.591E-04 0.155E-03 0.112E-03
-.385E+01 -.171E+01 0.812E+02 0.391E+01 0.124E+01 -.817E+02 -.400E-01 0.421E+00 0.243E+00 0.658E-04 -.927E-04 0.840E-05
-.649E+01 0.633E+01 0.227E+03 0.649E+01 -.605E+01 -.227E+03 0.790E-01 -.310E+00 0.239E+00 -.754E-05 -.278E-04 0.232E-03
-.467E+02 0.854E+02 -.492E+03 0.437E+02 -.818E+02 0.490E+03 0.292E+01 -.362E+01 0.245E+01 -.669E-04 -.148E-03 0.168E-03
-.592E+01 -.432E+01 0.511E+03 0.553E+01 0.712E+01 -.513E+03 0.437E+00 -.282E+01 0.157E+01 0.931E-04 -.260E-03 0.174E-03
0.152E+01 -.166E+02 -.644E+02 -.218E+01 0.179E+02 0.641E+02 0.348E+00 -.376E+00 0.113E+00 0.123E-03 -.138E-03 -.264E-03
-.126E+01 0.705E+00 0.381E+03 0.130E+01 -.679E+00 -.380E+03 -.186E-01 0.315E-01 -.334E+00 -.118E-04 -.735E-04 0.368E-03
-.113E+02 -.228E+02 -.227E+03 0.139E+02 0.226E+02 0.226E+03 -.261E+01 0.262E+00 0.147E+01 -.787E-04 -.211E-03 0.733E-04
-.262E+01 -.849E+01 0.745E+02 0.244E+01 0.749E+01 -.741E+02 0.123E+00 0.915E+00 -.209E+00 0.796E-04 0.127E-03 -.107E-03
-.178E-01 0.452E+01 0.232E+03 0.382E+00 -.430E+01 -.232E+03 -.304E+00 -.201E+00 0.243E+00 -.313E-04 0.477E-04 0.232E-03
-.384E+02 -.732E+02 -.478E+03 0.336E+02 0.746E+02 0.482E+03 0.458E+01 -.135E+01 -.357E+01 0.134E-04 0.801E-04 0.576E-03
-.667E+01 -.680E+01 0.512E+03 0.614E+01 0.959E+01 -.513E+03 0.570E+00 -.280E+01 0.159E+01 0.925E-04 -.480E-04 0.922E-04
-.300E+01 0.428E+01 -.103E+03 0.203E+01 -.573E+01 0.101E+03 0.129E+01 0.826E+00 0.228E+01 0.123E-03 0.109E-03 -.124E-03
-.265E+01 -.642E+01 0.385E+03 0.244E+01 0.607E+01 -.385E+03 0.211E+00 0.371E+00 -.679E-01 -.210E-04 0.925E-04 0.376E-03
-.248E+02 0.146E+02 -.279E+03 0.222E+02 -.155E+02 0.279E+03 0.261E+01 0.965E+00 0.689E+00 -.284E-04 0.117E-03 0.827E-04
-.251E+02 0.226E+02 -.554E+03 0.287E+02 -.222E+02 0.552E+03 -.352E+01 -.473E+00 0.239E+01 -.146E-03 0.148E-03 0.617E-03
-.586E+01 0.703E+02 -.572E+03 0.324E+01 -.684E+02 0.569E+03 0.258E+01 -.174E+01 0.286E+01 0.902E-04 -.255E-03 0.366E-03
0.294E+02 -.326E+02 -.583E+03 -.247E+02 0.314E+02 0.578E+03 -.316E+01 0.366E+00 0.488E+01 -.135E-03 0.386E-03 0.740E-03
0.767E+02 -.484E+02 0.902E+03 -.965E+02 0.414E+02 -.928E+03 0.198E+02 0.691E+01 0.256E+02 0.151E-03 -.282E-03 -.117E-03
0.518E+02 -.251E+02 -.115E+03 -.621E+02 0.373E+02 0.128E+03 0.102E+02 -.122E+02 -.129E+02 -.220E-03 -.177E-03 -.183E-03
0.108E+03 0.536E+01 0.457E+03 -.132E+03 -.707E+01 -.457E+03 0.240E+02 0.173E+01 -.262E+00 0.487E-04 -.702E-04 0.379E-03
0.866E+02 0.975E+02 -.344E+03 -.954E+02 -.108E+03 0.325E+03 0.882E+01 0.101E+02 0.188E+02 0.411E-04 -.475E-03 0.442E-03
-.378E+02 0.794E+02 0.863E+03 0.313E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.145E+02 -.368E-06 -.173E-03 -.498E-04
-.622E+02 -.290E+02 0.696E+02 0.806E+02 0.385E+02 -.786E+02 -.184E+02 -.974E+01 0.894E+01 -.176E-03 -.241E-03 -.321E-03
-.857E+02 0.651E+01 0.447E+03 0.107E+03 -.909E+01 -.447E+03 -.211E+02 0.250E+01 -.759E-01 -.515E-04 -.103E-03 0.424E-03
0.277E+02 -.258E+02 -.622E+03 -.203E+02 0.123E+02 0.637E+03 -.729E+01 0.133E+02 -.152E+02 0.436E-04 0.236E-03 0.643E-03
0.167E+02 0.975E+02 0.708E+03 -.204E+02 -.120E+03 -.712E+03 0.369E+01 0.230E+02 0.436E+01 -.114E-03 -.633E-05 0.537E-03
0.637E+02 -.874E+01 -.931E+02 -.776E+02 0.571E+01 0.776E+02 0.133E+02 0.236E+01 0.167E+02 0.252E-03 -.122E-03 -.363E-03
0.167E+02 -.936E+02 0.640E+03 -.185E+02 0.115E+03 -.636E+03 0.175E+01 -.212E+02 -.444E+01 0.111E-04 -.189E-03 0.411E-03
0.470E+02 -.878E+02 -.326E+03 -.523E+02 0.105E+03 0.343E+03 0.529E+01 -.175E+02 -.164E+02 -.833E-04 -.169E-03 -.197E-03
-.215E+02 0.977E+02 0.159E+03 0.283E+02 -.119E+03 -.150E+03 -.679E+01 0.217E+02 -.900E+01 0.228E-04 -.948E-04 -.577E-04
0.795E+02 0.883E+02 -.864E+03 -.826E+02 -.722E+02 0.895E+03 0.300E+01 -.161E+02 -.312E+02 0.206E-03 -.434E-03 0.695E-03
-.256E+02 -.454E+02 0.303E+03 0.321E+02 0.586E+02 -.313E+03 -.654E+01 -.131E+02 0.106E+02 -.964E-04 -.174E-03 0.126E-03
-.573E+02 0.110E+03 -.948E+03 0.611E+02 -.117E+03 0.970E+03 -.386E+01 0.722E+01 -.224E+02 -.610E-04 0.111E-06 0.543E-03
0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.298E-03 -.267E-03 0.142E-03
0.727E+02 -.456E+02 -.692E+02 -.881E+02 0.547E+02 0.785E+02 0.151E+02 -.898E+01 -.980E+01 -.138E-03 0.175E-03 -.335E-03
0.103E+03 -.251E+00 0.455E+03 -.127E+03 -.121E+01 -.454E+03 0.241E+02 0.151E+01 -.445E+00 0.889E-04 0.161E-03 0.418E-03
-.650E+02 -.124E+02 -.440E+03 0.803E+02 -.644E+00 0.427E+03 -.150E+02 0.131E+02 0.135E+02 0.127E-04 0.547E-03 0.498E-03
-.458E+02 0.852E+02 0.860E+03 0.399E+02 -.114E+03 -.844E+03 0.583E+01 0.288E+02 -.159E+02 0.814E-04 0.221E-03 -.236E-03
-.520E+02 -.407E+02 0.581E+02 0.665E+02 0.513E+02 -.691E+02 -.145E+02 -.104E+02 0.110E+02 -.163E-03 0.264E-03 -.911E-04
-.892E+02 0.389E+01 0.446E+03 0.111E+03 -.561E+01 -.446E+03 -.219E+02 0.170E+01 -.203E+00 -.629E-04 0.509E-08 0.465E-03
-.672E+02 0.800E+02 -.701E+03 0.876E+02 -.879E+02 0.718E+03 -.204E+02 0.786E+01 -.170E+02 -.480E-06 -.773E-04 0.686E-03
0.992E+01 0.949E+02 0.693E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.128E-03 0.266E-03 0.478E-03
0.474E+02 0.314E+02 -.146E+03 -.589E+02 -.353E+02 0.128E+03 0.116E+02 0.390E+01 0.171E+02 0.100E-03 0.152E-03 -.153E-04
0.183E+02 -.985E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.163E+01 -.211E+02 -.377E+01 -.218E-04 0.312E-05 0.344E-03
0.570E+02 0.114E+02 -.405E+03 -.688E+02 -.903E+01 0.423E+03 0.118E+02 -.244E+01 -.171E+02 -.787E-04 0.118E-03 0.109E-03
-.356E+02 0.765E+02 0.130E+03 0.450E+02 -.956E+02 -.117E+03 -.935E+01 0.192E+02 -.132E+02 0.358E-04 0.145E-03 -.139E-03
-.412E+02 -.395E+02 0.345E+03 0.521E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.159E+02 -.954E-04 0.842E-04 0.201E-03
-.989E+02 -.624E+02 -.946E+03 0.109E+03 0.694E+02 0.970E+03 -.102E+02 -.692E+01 -.242E+02 0.520E-04 0.316E-03 0.120E-02
0.684E+02 -.480E+02 0.908E+03 -.898E+02 0.414E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 0.704E-04 -.264E-03 -.605E-05
0.535E+02 -.174E+02 -.117E+03 -.666E+02 0.312E+02 0.132E+03 0.132E+02 -.138E+02 -.144E+02 0.215E-03 -.163E-03 -.232E-03
0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.108E+02 0.121E+02 0.815E-04 -.584E-04 0.543E-03
-.197E+02 0.110E+03 -.349E+03 0.929E+01 -.124E+03 0.331E+03 0.104E+02 0.145E+02 0.187E+02 0.735E-04 -.346E-03 0.155E-03
-.578E+02 0.822E+02 0.856E+03 0.545E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.166E+02 0.116E-03 -.187E-03 0.106E-03
-.785E+02 -.456E+02 0.117E+03 0.966E+02 0.571E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 0.103E-03 -.202E-03 -.281E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.561E+02 -.328E+03 -.714E+01 0.124E+02 -.156E+02 -.275E-04 -.110E-03 0.314E-03
-.765E+02 -.105E+03 -.496E+03 0.862E+02 0.128E+03 0.490E+03 -.973E+01 -.237E+02 0.605E+01 -.194E-03 -.922E-04 0.577E-03
0.761E-01 0.701E+02 0.696E+03 0.350E+00 -.869E+02 -.699E+03 -.374E+00 0.168E+02 0.366E+01 0.402E-04 -.120E-03 0.486E-03
0.766E+01 0.624E+02 -.128E+03 -.119E+02 -.784E+02 0.114E+03 0.523E+01 0.157E+02 0.122E+02 -.317E-03 -.226E-03 -.100E-04
0.545E+01 -.823E+02 0.642E+03 -.827E+01 0.102E+03 -.637E+03 0.278E+01 -.197E+02 -.489E+01 0.806E-04 -.243E-03 0.558E-03
-.840E+01 -.145E+03 -.320E+03 0.946E+00 0.166E+03 0.334E+03 0.751E+01 -.212E+02 -.140E+02 0.230E-03 -.124E-03 -.112E-03
-.311E+02 0.591E+02 0.147E+03 0.363E+02 -.742E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.605E-05 -.759E-04 0.101E-03
0.153E+02 0.209E+03 -.905E+03 -.213E+02 -.233E+03 0.920E+03 0.595E+01 0.242E+02 -.153E+02 -.170E-03 -.379E-03 0.629E-03
-.145E+02 -.616E+02 0.290E+03 0.179E+02 0.779E+02 -.299E+03 -.333E+01 -.163E+02 0.904E+01 0.670E-04 -.140E-03 0.123E-03
0.742E+02 0.113E+03 -.100E+04 -.872E+02 -.115E+03 0.103E+04 0.132E+02 0.151E+01 -.300E+02 0.174E-03 -.552E-03 0.882E-03
0.704E+02 -.468E+02 0.904E+03 -.926E+02 0.409E+02 -.928E+03 0.222E+02 0.588E+01 0.240E+02 -.188E-05 -.276E-03 0.217E-03
0.466E+02 -.592E+02 -.111E+03 -.577E+02 0.714E+02 0.126E+03 0.110E+02 -.121E+02 -.154E+02 0.243E-03 0.181E-03 -.382E-03
0.623E+02 0.448E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.140E+02 0.835E-04 0.155E-03 0.617E-03
-.244E+02 0.557E+01 -.493E+03 0.263E+02 -.212E+02 0.483E+03 -.172E+01 0.156E+02 0.106E+02 -.778E-04 0.405E-03 0.626E-03
-.554E+02 0.822E+02 0.856E+03 0.510E+02 -.111E+03 -.839E+03 0.441E+01 0.289E+02 -.166E+02 0.251E-04 0.263E-03 -.239E-05
-.599E+02 -.360E+02 0.805E+02 0.750E+02 0.481E+02 -.935E+02 -.151E+02 -.119E+02 0.130E+02 0.949E-04 0.220E-03 -.289E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.118E+02 -.133E+02 -.140E-04 0.607E-04 0.373E-03
-.108E+03 0.584E+02 -.649E+03 0.127E+03 -.665E+02 0.657E+03 -.183E+02 0.815E+01 -.778E+01 -.119E-03 -.210E-03 0.381E-03
0.458E+01 0.491E+02 0.701E+03 -.464E+01 -.641E+02 -.705E+03 0.124E+00 0.150E+02 0.388E+01 0.466E-04 0.245E-03 0.402E-03
0.440E+02 0.634E+02 -.179E+03 -.576E+02 -.775E+02 0.164E+03 0.128E+02 0.145E+02 0.172E+02 -.692E-04 0.207E-03 -.220E-03
0.112E+01 -.922E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.212E+01 -.205E+02 -.390E+01 0.949E-04 0.294E-04 0.454E-03
0.263E+02 0.173E+02 -.389E+03 -.366E+02 -.109E+02 0.402E+03 0.104E+02 -.639E+01 -.126E+02 0.120E-03 0.557E-04 0.107E-03
-.361E+02 0.227E+02 0.127E+03 0.458E+02 -.302E+02 -.113E+03 -.976E+01 0.743E+01 -.144E+02 -.678E-05 0.139E-03 0.188E-04
0.400E+02 -.920E+02 -.627E+03 -.514E+02 0.902E+02 0.604E+03 0.116E+02 0.176E+01 0.235E+02 0.116E-03 0.547E-03 0.969E-03
-.231E+02 -.528E+02 0.301E+03 0.287E+02 0.659E+02 -.313E+03 -.563E+01 -.131E+02 0.114E+02 0.287E-04 0.124E-03 0.179E-03
0.941E+02 -.141E+03 -.849E+03 -.105E+03 0.154E+03 0.862E+03 0.105E+02 -.124E+02 -.129E+02 -.871E-04 0.622E-03 0.130E-02
0.868E+01 0.971E+02 -.949E+03 -.458E+01 -.102E+03 0.968E+03 -.423E+01 0.514E+01 -.194E+02 -.218E-04 -.487E-04 0.107E-02
0.486E+01 0.340E+01 -.488E+03 -.265E+02 0.197E+02 0.481E+03 0.216E+02 -.232E+02 0.717E+01 0.380E-03 -.452E-03 0.551E-03
-.777E+02 -.159E+03 -.948E+03 0.104E+03 0.152E+03 0.975E+03 -.266E+02 0.677E+01 -.278E+02 -.180E-03 -.107E-03 0.565E-03
-.943E+02 0.794E+01 -.927E+03 0.116E+03 0.233E+02 0.937E+03 -.215E+02 -.313E+02 -.105E+02 -.241E-03 0.113E-03 0.131E-02
0.885E+02 -.151E+03 -.709E+03 -.100E+03 0.174E+03 0.682E+03 0.120E+02 -.225E+02 0.276E+02 0.143E-04 0.458E-03 0.113E-02
-.441E+02 0.796E+01 -.915E+03 0.221E+02 -.173E+02 0.938E+03 0.213E+02 0.101E+02 -.239E+02 -.158E-03 0.238E-03 0.768E-03
0.115E+03 -.112E+03 -.739E+03 -.145E+03 0.130E+03 0.775E+03 0.290E+02 -.170E+02 -.337E+02 -.409E-03 0.285E-03 0.417E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.442E-04 0.858E-04 -.284E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.703E-04 -.783E-04 0.383E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.756E-04 0.109E-03 -.230E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.531E-04 0.192E-06 -.231E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.483E-04 0.831E-04 -.159E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.468E-04 -.867E-04 0.739E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 0.292E-04 0.103E-03 -.193E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.545E-04 0.975E-05 0.226E-04
-.325E+02 0.388E+02 -.275E+02 0.382E+02 -.419E+02 0.230E+02 -.567E+01 0.305E+01 0.445E+01 -.278E-04 -.204E-04 0.100E-03
0.456E+02 0.546E+02 -.958E+02 -.515E+02 -.593E+02 0.924E+02 0.580E+01 0.466E+01 0.339E+01 -.340E-04 -.855E-04 0.629E-04
0.476E+02 -.751E+02 -.145E+03 -.525E+02 0.816E+02 0.145E+03 0.498E+01 -.656E+01 0.538E+00 -.956E-04 0.230E-04 0.954E-04
-.250E+02 0.749E+02 -.162E+03 0.275E+02 -.826E+02 0.163E+03 -.243E+01 0.776E+01 -.462E+00 0.244E-04 -.784E-04 0.211E-03
0.318E+02 -.454E+01 -.198E+03 -.361E+02 0.210E+01 0.205E+03 0.441E+01 0.244E+01 -.649E+01 -.457E-04 0.397E-04 0.293E-03
-.879E+02 -.108E+02 -.156E+03 0.943E+02 0.120E+02 0.156E+03 -.752E+01 -.106E+01 -.120E+01 0.181E-04 0.495E-04 0.905E-04
-.538E+02 0.247E+02 -.136E+03 0.613E+02 -.289E+02 0.138E+03 -.715E+01 0.415E+01 -.147E+01 -.472E-04 0.223E-04 0.874E-04
0.299E+02 -.335E+02 -.620E+02 -.314E+02 0.342E+02 0.514E+02 0.124E+01 -.647E+00 0.908E+01 -.467E-04 0.557E-04 0.125E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.452E+02 0.880E+02 0.362E-12 -.128E-12 0.455E-12 0.137E+03 0.452E+02 -.880E+02 0.345E-03 -.586E-03 0.279E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.007649 0.066704 0.066299
3.63426 1.19171 7.19257 -0.078426 -0.054292 -0.075142
2.94717 0.85729 14.26071 0.006638 -0.050680 -0.066304
0.97123 3.85722 3.50329 -0.012576 -0.028524 -0.023981
0.90298 3.70573 10.83359 -0.148894 0.495161 -0.620416
3.41744 3.59745 5.35298 -0.004417 0.008465 -0.080619
3.35336 3.37564 12.56487 0.076050 0.016494 0.101562
1.24822 6.13428 8.94548 -0.106202 -0.233741 0.218533
3.69168 6.06675 7.18110 -0.032766 0.006011 0.034124
3.23274 5.75504 14.49309 0.257097 -0.144775 0.106954
1.09875 8.71490 3.43082 -0.003414 -0.010849 -0.038904
0.85291 8.51974 10.85694 0.293800 -0.131386 -0.064007
3.49687 8.47842 5.34982 -0.012579 -0.032940 -0.085607
3.36018 8.17502 12.62974 0.078987 -0.125629 0.071017
6.08082 1.67149 9.05690 0.018886 -0.052762 -0.215233
8.46497 0.94761 7.21716 0.074161 -0.025917 -0.109667
7.93417 1.18308 14.44790 -0.051098 -0.016880 -0.003170
5.80672 3.57953 3.47663 0.043402 -0.016506 -0.013572
5.83939 4.12208 10.79654 -0.311387 0.855566 -0.236469
8.24510 3.37049 5.37307 0.016456 0.057878 -0.083760
8.15955 3.43674 12.55242 0.065287 0.008276 -0.006986
6.15272 6.59847 9.01979 -0.060171 -0.083202 0.113947
8.52731 5.87548 7.14392 0.059158 0.015703 0.020001
7.97429 6.39408 15.24576 -0.130563 -0.004116 -0.108682
5.87792 8.45681 3.45466 0.041738 -0.006208 -0.003563
5.74215 8.99612 10.84903 0.326100 -0.630975 0.537317
8.34349 8.26946 5.30158 -0.001348 0.011735 -0.106439
8.18995 8.33924 12.75631 0.052345 0.019938 -0.003720
9.40454 3.76689 15.24737 0.084508 -0.004810 0.008147
5.29110 2.09101 15.21101 -0.049314 0.206029 0.023611
5.56400 4.98240 16.36954 1.485603 -0.789982 -0.279177
0.68906 0.15158 2.41805 -0.010736 -0.017127 0.019917
0.78567 0.28331 10.26951 -0.113605 0.007374 -0.068746
2.92915 2.34931 6.28508 0.005047 0.008581 0.034236
2.93422 1.81705 12.93363 -0.031000 0.000446 -0.027013
1.49618 2.62137 2.51760 0.004920 0.038295 0.010381
1.51343 2.69829 9.71899 -0.020564 -0.154451 -0.066427
4.06631 4.77389 6.27283 0.020553 -0.070049 -0.008539
3.48503 4.25985 13.93895 0.077199 -0.165009 -0.003475
4.52441 3.01355 4.30959 0.032101 -0.021479 0.012286
4.36128 3.65678 11.25752 -0.557037 -0.669723 1.251810
2.16173 4.24702 4.55125 -0.040747 0.021320 0.018899
1.92233 3.96510 12.03154 0.053748 -0.001730 -0.001516
2.59657 0.68791 8.34404 0.025989 -0.004550 -0.016003
1.47528 0.68835 14.93620 -0.061446 -0.001808 -0.021128
0.12807 1.41329 7.87155 -0.035256 0.028430 -0.026314
8.73753 2.24229 15.42378 -0.021871 0.014743 0.020070
0.48642 5.07362 2.56712 -0.004680 -0.015921 0.023293
0.68239 5.13945 10.10047 -0.271086 0.169091 -0.469259
2.99592 7.23511 6.28094 -0.015280 0.048464 -0.006212
3.68511 6.69635 13.22021 0.231464 0.126668 0.257977
1.60715 7.43449 2.49554 0.004077 0.001713 0.020881
1.39514 7.58721 9.65202 -0.022774 0.136423 0.060020
4.10124 9.67208 6.28252 0.019771 -0.027009 0.023494
3.66332 9.20127 13.85393 -0.006967 -0.002194 -0.015456
4.63566 7.89038 4.34491 0.013036 0.003264 0.031914
4.27747 8.48321 11.32740 0.111383 -0.028438 -0.057493
2.26703 9.11407 4.49902 -0.017657 0.024765 0.032505
1.81136 8.41937 12.17411 0.069894 -0.071259 -0.008766
2.69151 5.62938 8.39388 0.061482 0.022746 -0.066198
0.27148 6.26216 7.65740 -0.008942 0.065764 -0.073744
8.99660 5.23585 15.91892 -0.083657 0.068034 -0.010226
5.42859 9.62889 2.44543 0.010606 -0.012665 0.013001
5.59987 0.78541 10.34024 0.070078 -0.049109 0.236289
7.95691 1.90265 6.00586 -0.027724 0.024991 0.039513
7.64458 1.95282 13.02623 0.038094 0.009955 0.001875
6.33020 2.31104 2.53359 -0.014779 0.024788 0.009085
6.41125 3.16724 9.60722 0.082959 -0.050888 0.197166
8.55761 4.33848 6.64003 -0.012525 -0.086684 -0.031935
8.98434 4.17059 13.72356 0.045195 0.023402 0.043445
9.49345 3.21236 4.35201 0.050799 -0.031125 0.001744
9.21417 3.18482 11.40914 1.035112 -0.323192 -1.707901
6.97112 3.95283 4.55476 -0.043164 0.014052 0.014486
6.86852 4.24492 12.05237 0.053675 -0.006289 -0.005393
7.38561 0.95345 8.42688 -0.091125 0.026389 0.081147
6.51115 0.94561 15.24583 -0.118159 0.100241 -0.011075
4.94423 1.81539 7.91366 0.076112 0.017333 0.087418
3.82620 1.45594 15.51153 0.162674 0.007956 -0.017825
5.39188 4.76836 2.47371 -0.007964 -0.002967 -0.008287
5.71996 5.64559 10.25988 -0.191603 0.063110 -0.340247
8.04192 6.78240 5.88734 -0.033411 0.040263 0.004723
8.15646 7.00011 13.70771 0.167603 -0.041246 0.102456
6.37031 7.17392 2.51569 0.011576 0.018775 0.014263
6.31022 8.09821 9.62411 -0.011377 0.122908 -0.047038
8.65981 9.20799 6.59356 0.011249 -0.024946 0.020821
8.63952 9.53024 13.90620 0.043513 0.025811 -0.015580
9.59077 8.13619 4.28109 0.062745 -0.027144 0.019108
9.11864 8.07752 11.38299 -0.760626 0.400621 1.669041
7.07350 8.86620 4.48648 -0.052769 0.039172 -0.000282
6.74425 8.83291 12.16283 0.055389 -0.003591 0.002566
7.55532 6.06459 8.42570 -0.020347 -0.007447 -0.003818
6.52993 5.64034 15.20787 0.107331 -0.050382 0.168036
5.06044 6.64361 7.82687 0.007556 0.021710 -0.044866
4.15306 5.72658 15.92671 -0.543969 0.074856 -0.089326
5.50769 3.33893 16.21557 -0.131613 0.119647 -0.226234
5.27210 2.60301 13.63635 -0.005640 -0.140361 0.044053
8.07664 7.58750 16.36855 -0.042431 -0.083984 -0.083357
1.18227 3.56920 15.77891 -0.017483 -0.031480 -0.038017
1.69480 6.27212 14.72393 0.435844 -0.017405 0.480954
6.34919 4.99861 17.87853 -0.747993 0.767683 -0.607133
3.83396 6.52663 18.50776 -0.156337 0.174279 1.843498
0.99677 1.09538 2.51430 0.003062 -0.015901 -0.013209
1.93781 2.90544 1.70088 0.007492 -0.015523 -0.004429
0.92650 5.96792 2.56807 0.009675 0.010316 -0.010964
2.03831 7.68318 1.66149 0.000375 -0.015579 0.004605
5.76374 0.82128 2.53251 0.003381 -0.014704 -0.027987
6.70644 2.57656 1.67841 0.000142 -0.011732 0.001913
5.76637 5.69054 2.53888 0.013626 0.017674 -0.011335
6.75992 7.42664 1.66255 0.004053 -0.019570 0.004013
5.99482 2.20805 13.09979 -0.004515 -0.017756 -0.049789
0.79630 0.13290 14.50774 -0.066602 -0.028982 -0.010448
7.47865 8.34991 16.27451 0.057742 -0.047603 0.006697
1.45376 2.62885 15.81995 0.016149 0.003039 0.003210
1.19071 5.96659 15.50137 0.088207 -0.006990 0.075201
7.32365 5.14803 17.99684 -1.074391 0.137966 -0.499017
4.66295 6.04244 18.63883 0.327508 -0.065674 0.245829
3.73288 6.58035 17.56929 -0.275045 0.104822 -1.477927
-----------------------------------------------------------------------------------
total drift: 0.072707 0.057533 0.010549
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3448621652 eV
energy without entropy= -846.3564580425 energy(sigma->0) = -846.34872746
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.123
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.924 0.471 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.942 0.469 2.028
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.049
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.463 2.020
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.957 0.474 2.054
30 0.627 0.972 0.489 2.087
31 0.610 0.915 0.445 1.970
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.004 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.983 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.245
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.951 0.007 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.206
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.241 2.978 0.006 4.226
93 1.231 3.007 0.005 4.242
94 1.233 2.956 0.005 4.194
95 1.233 2.987 0.005 4.225
96 1.245 2.981 0.010 4.237
97 1.244 2.951 0.011 4.206
98 1.246 2.957 0.011 4.213
99 1.245 2.954 0.010 4.209
100 1.235 2.935 0.008 4.178
101 1.249 2.960 0.016 4.225
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.143 0.005 0.000 0.149
116 0.157 0.006 0.000 0.164
117 0.164 0.007 0.001 0.172
--------------------------------------------------
tot 108.11 239.19 16.05 363.35
total amount of memory used by VASP MPI-rank0 426153. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12087. 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): 1069.266
User time (sec): 881.016
System time (sec): 188.249
Elapsed time (sec): 1070.422
Maximum memory used (kb): 941708.
Average memory used (kb): N/A
Minor page faults: 297157
Major page faults: 0
Voluntary context switches: 23974