iterations/neb0_image03_iter12_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 2025.06.30 23:12:47
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 0.303 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 1.65 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.591 0.618- 39 1.62 51 1.65 99 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 59 1.63 88 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.840 0.539- 57 1.62 55 1.63 51 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 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 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.62 97 1.63 82 1.66 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.386 0.651- 98 1.62 70 1.63 62 1.66 47 1.68
30 0.543 0.214 0.649- 78 1.62 95 1.62 96 1.65 76 1.66
31 0.568 0.511 0.698- 92 1.65 95 1.66 94 1.69 100 1.73
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 0.187 0.552- 3 1.64 7 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 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 1.68
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 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- 14 1.63 12 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 0.922 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 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 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.66
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.151 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 0.671 0.579 0.650- 24 1.62 31 1.65
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.421 0.592 0.679- 31 1.69 10 1.70
95 0.568 0.341 0.692- 30 1.62 31 1.66
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.366 0.674- 113 0.98 29 1.62
99 0.170 0.644 0.628- 114 0.98 10 1.65
100 0.651 0.515 0.763- 115 0.99 31 1.73
101 0.394 0.670 0.788- 117 0.99 116 1.00
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 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.856 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.98
115 0.750 0.529 0.771- 100 0.99
116 0.479 0.621 0.801- 101 1.00
117 0.363 0.687 0.749- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.302985600 0.088222950 0.608883140
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344062980 0.346013110 0.536179090
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.328590930 0.591096220 0.617724310
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344704660 0.839592910 0.538996280
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814032730 0.121237750 0.616741850
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837681790 0.352647680 0.535863850
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818487400 0.656381940 0.650760540
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840556770 0.855403190 0.544571760
0.965091850 0.386437460 0.650890560
0.543383680 0.214209920 0.648906560
0.567932250 0.510950020 0.697972320
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300538700 0.186574850 0.552129950
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357967810 0.437095810 0.594752630
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197509580 0.406914960 0.513432960
0.266469850 0.070596270 0.356161400
0.151906170 0.070156230 0.637626360
0.013143400 0.145037230 0.335993460
0.896954170 0.229633110 0.658380940
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377953730 0.687195460 0.563625140
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376216400 0.944462500 0.591337640
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185939880 0.863848520 0.519541470
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.921648870 0.536879920 0.679244420
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784565730 0.200480880 0.556052890
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922347960 0.427599650 0.585815680
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705034690 0.435478820 0.514471480
0.757940430 0.097847130 0.359697430
0.668093090 0.098079720 0.650768400
0.507396410 0.186302410 0.337791170
0.393221770 0.150779190 0.662046400
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836885400 0.717906600 0.585215020
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886604240 0.977721160 0.593604340
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692330680 0.906258530 0.519160020
0.775356140 0.622372230 0.359647080
0.670942390 0.579439270 0.649582400
0.519321740 0.681792840 0.334086530
0.420660540 0.591981560 0.679371370
0.568380580 0.340882680 0.692452380
0.540860240 0.266540540 0.581974740
0.828194500 0.778121320 0.698485970
0.121105300 0.366462170 0.673731540
0.169777900 0.644108690 0.627755330
0.651329440 0.514536330 0.762926380
0.394123410 0.670194910 0.788227000
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
0.614900820 0.226154820 0.559077280
0.081941220 0.013232200 0.619339080
0.767231670 0.856392460 0.694526920
0.149264020 0.270198080 0.675485810
0.123354950 0.611609220 0.662282580
0.750402570 0.528718970 0.770604800
0.478517400 0.620876140 0.801308620
0.362623730 0.687327890 0.748601200
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
0.30298560 0.08822295 0.60888314
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34406298 0.34601311 0.53617909
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32859093 0.59109622 0.61772431
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34470466 0.83959291 0.53899628
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81403273 0.12123775 0.61674185
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83768179 0.35264768 0.53586385
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81848740 0.65638194 0.65076054
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84055677 0.85540319 0.54457176
0.96509185 0.38643746 0.65089056
0.54338368 0.21420992 0.64890656
0.56793225 0.51095002 0.69797232
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30053870 0.18657485 0.55212995
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35796781 0.43709581 0.59475263
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19750958 0.40691496 0.51343296
0.26646985 0.07059627 0.35616140
0.15190617 0.07015623 0.63762636
0.01314340 0.14503723 0.33599346
0.89695417 0.22963311 0.65838094
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37795373 0.68719546 0.56362514
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37621640 0.94446250 0.59133764
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18593988 0.86384852 0.51954147
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92164887 0.53687992 0.67924442
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78456573 0.20048088 0.55605289
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92234796 0.42759965 0.58581568
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70503469 0.43547882 0.51447148
0.75794043 0.09784713 0.35969743
0.66809309 0.09807972 0.65076840
0.50739641 0.18630241 0.33779117
0.39322177 0.15077919 0.66204640
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83688540 0.71790660 0.58521502
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88660424 0.97772116 0.59360434
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69233068 0.90625853 0.51916002
0.77535614 0.62237223 0.35964708
0.67094239 0.57943927 0.64958240
0.51932174 0.68179284 0.33408653
0.42066054 0.59198156 0.67937137
0.56838058 0.34088268 0.69245238
0.54086024 0.26654054 0.58197474
0.82819450 0.77812132 0.69848597
0.12110530 0.36646217 0.67373154
0.16977790 0.64410869 0.62775533
0.65132944 0.51453633 0.76292638
0.39412341 0.67019491 0.78822700
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
0.61490082 0.22615482 0.55907728
0.08194122 0.01323220 0.61933908
0.76723167 0.85639246 0.69452692
0.14926402 0.27019808 0.67548581
0.12335495 0.61160922 0.66228258
0.75040257 0.52871897 0.77060480
0.47851740 0.62087614 0.80130862
0.36262373 0.68732789 0.74860120
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95238864 0.85967266 14.26471936
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35265978 3.37166247 12.56143214
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.20189517 5.75983072 14.47184746
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35891251 8.18126198 12.62743237
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93219541 1.18137943 14.44883070
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16263942 3.43631184 12.55404680
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97560314 6.39599567 15.24580969
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19065415 8.33532241 12.75805293
9.40416382 3.76557027 15.24885575
5.29490446 2.08733001 15.20237524
5.53411358 4.97886050 16.35187216
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92854527 1.81804504 12.93512379
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48815289 4.25920144 13.93367429
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92459655 3.96510958 12.02854309
2.59656749 0.68791265 8.34403531
1.48022233 0.68362476 14.93810632
0.12807350 1.41328918 7.87154726
8.74020846 2.23761851 15.42433798
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68290209 6.69625246 13.20442942
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66597299 9.20314483 13.85366900
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81185769 8.41761641 12.17165131
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.98084152 5.23152974 15.91312091
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64505953 1.95354985 13.02702917
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98765367 4.16666782 13.72430229
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87008363 4.24344498 12.05287320
7.38561409 0.95345375 8.42687629
6.51011286 0.95572018 15.24599383
4.94423299 1.81539030 7.91366344
3.83167876 1.46924068 15.51021120
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15487914 6.99551164 13.71023022
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63935543 9.52722785 13.90677252
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74629169 8.83087312 12.16271482
7.55531834 6.06459417 8.42569670
6.53787735 5.64624167 15.21820860
5.06043722 6.64360761 7.82687232
4.09905091 5.76845775 15.91609506
5.53848225 3.32166992 16.22255277
5.27031525 2.59725631 13.63431798
8.07019223 7.58226314 16.36390579
1.18008880 3.57092465 15.78396693
1.65437019 6.27640119 14.70685099
6.34676249 5.01380665 17.87359509
3.84046463 6.53059367 18.46632992
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
5.99179036 2.20372494 13.09788361
0.79846147 0.12893879 14.50967778
7.47615091 8.34496218 16.27115443
1.45447638 2.63289655 15.82506540
1.20201011 5.95971595 15.51574435
7.31216277 5.15200683 18.05348266
4.66282667 6.05001579 18.77280193
3.53352166 6.69754291 17.53798936
--------------------------------------------------------------------------------------------------------
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 1353
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4226718E+04 (-0.2385706E+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 = 45896.88106787
-Hartree energ DENC = -76013.42414784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35800842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00873639
eigenvalues EBANDS = -1929.16585026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4226.71773099 eV
energy without entropy = 4226.70899460 energy(sigma->0) = 4226.71481886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4655061E+04 (-0.4557936E+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 = 45896.88106787
-Hartree energ DENC = -76013.42414784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35800842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01353169
eigenvalues EBANDS = -6584.23125554
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.34287900 eV
energy without entropy = -428.35641069 energy(sigma->0) = -428.34738957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138282E+03 (-0.5115707E+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 = 45896.88106787
-Hartree energ DENC = -76013.42414784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35800842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01454269
eigenvalues EBANDS = -7098.06048507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.17109753 eV
energy without entropy = -942.18564022 energy(sigma->0) = -942.17594509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1233475E+02 (-0.1228761E+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 = 45896.88106787
-Hartree energ DENC = -76013.42414784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35800842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01461778
eigenvalues EBANDS = -7110.39530779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.50584516 eV
energy without entropy = -954.52046294 energy(sigma->0) = -954.51071775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4073135E+00 (-0.4067681E+00)
number of electron 559.9999608 magnetization
augmentation part 51.8918985 magnetization
Broyden mixing:
rms(total) = 0.81096E+01 rms(broyden)= 0.81040E+01
rms(prec ) = 0.84223E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -76013.42414784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.35800842
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01454914
eigenvalues EBANDS = -7110.80255263
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91315864 eV
energy without entropy = -954.92770778 energy(sigma->0) = -954.91800835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1082326E+03 (-0.4721065E+02)
number of electron 559.9999676 magnetization
augmentation part 42.2289968 magnetization
Broyden mixing:
rms(total) = 0.37539E+01 rms(broyden)= 0.37516E+01
rms(prec ) = 0.37866E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
1.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77319.70743236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.28413929
PAW double counting = 45807.91791469 -45411.27294269
entropy T*S EENTRO = 0.01159659
eigenvalues EBANDS = -5756.51204472
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.68053035 eV
energy without entropy = -846.69212694 energy(sigma->0) = -846.68439588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4494666E+00 (-0.1444354E+01)
number of electron 559.9999680 magnetization
augmentation part 41.5564787 magnetization
Broyden mixing:
rms(total) = 0.14601E+01 rms(broyden)= 0.14599E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
1.2759 1.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77525.93776775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.24875466
PAW double counting = 65277.04692076 -64880.04661122
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5561.15219496
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23106376 eV
energy without entropy = -846.24265964 energy(sigma->0) = -846.23492905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3228581E+00 (-0.9708384E-01)
number of electron 559.9999678 magnetization
augmentation part 41.7684503 magnetization
Broyden mixing:
rms(total) = 0.59627E+00 rms(broyden)= 0.59625E+00
rms(prec ) = 0.61349E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0852 1.0852 2.5014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77622.95034833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.16629038
PAW double counting = 75204.59948449 -74807.65874157
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5467.67472533
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90820562 eV
energy without entropy = -845.91980150 energy(sigma->0) = -845.91207092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3833499E-01 (-0.4189232E-01)
number of electron 559.9999679 magnetization
augmentation part 41.6927078 magnetization
Broyden mixing:
rms(total) = 0.86135E-01 rms(broyden)= 0.86091E-01
rms(prec ) = 0.96426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4844
2.5221 1.3540 1.0307 1.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77748.03900592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05826080
PAW double counting = 83021.20916657 -82624.84648856
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5347.86163826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.86987064 eV
energy without entropy = -845.88146651 energy(sigma->0) = -845.87373593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.6107127E-02 (-0.6525513E-02)
number of electron 559.9999679 magnetization
augmentation part 41.6537785 magnetization
Broyden mixing:
rms(total) = 0.59798E-01 rms(broyden)= 0.59772E-01
rms(prec ) = 0.67958E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3842
2.5581 1.6260 1.0162 1.0162 0.7043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77770.50265935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57974226
PAW double counting = 82615.12100762 -82218.72473707
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5325.95916596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87597776 eV
energy without entropy = -845.88757364 energy(sigma->0) = -845.87984306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.3223448E-03 (-0.6509007E-03)
number of electron 559.9999679 magnetization
augmentation part 41.6653900 magnetization
Broyden mixing:
rms(total) = 0.32560E-01 rms(broyden)= 0.32556E-01
rms(prec ) = 0.41432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4742
2.5147 2.2676 1.0201 1.0201 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77782.51165416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70711041
PAW double counting = 82388.39233909 -81991.91416304
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5314.15912246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87565542 eV
energy without entropy = -845.88725130 energy(sigma->0) = -845.87952071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6248311E-03 (-0.6291920E-03)
number of electron 559.9999679 magnetization
augmentation part 41.6659303 magnetization
Broyden mixing:
rms(total) = 0.11217E-01 rms(broyden)= 0.11206E-01
rms(prec ) = 0.20524E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5081
2.9671 2.5150 1.1490 1.1490 0.9186 0.9288 0.9288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77799.98398408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.85226965
PAW double counting = 82058.35433212 -81661.80882085
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5296.89991184
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87628025 eV
energy without entropy = -845.88787613 energy(sigma->0) = -845.88014554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.2510260E-02 (-0.4096565E-03)
number of electron 559.9999679 magnetization
augmentation part 41.6704757 magnetization
Broyden mixing:
rms(total) = 0.12915E-01 rms(broyden)= 0.12909E-01
rms(prec ) = 0.17140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
3.0904 2.5441 1.1365 1.1365 1.1606 1.1606 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77813.37056787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.93106619
PAW double counting = 81962.80505365 -81566.21487193
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5283.63930530
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.87879051 eV
energy without entropy = -845.89038639 energy(sigma->0) = -845.88265580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3516730E-02 (-0.2485096E-03)
number of electron 559.9999679 magnetization
augmentation part 41.6691780 magnetization
Broyden mixing:
rms(total) = 0.87778E-02 rms(broyden)= 0.87697E-02
rms(prec ) = 0.11757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6089
3.4764 2.4381 2.2281 1.1769 1.1769 0.9028 1.0451 1.0181 1.0181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77821.14886637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.95905229
PAW double counting = 82014.47098679 -81617.88411887
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5275.88919582
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88230724 eV
energy without entropy = -845.89390312 energy(sigma->0) = -845.88617253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4615328E-02 (-0.1279691E-03)
number of electron 559.9999679 magnetization
augmentation part 41.6675269 magnetization
Broyden mixing:
rms(total) = 0.40267E-02 rms(broyden)= 0.40205E-02
rms(prec ) = 0.55726E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7249
4.8694 2.7805 2.4793 1.0806 1.0806 1.0964 1.0964 0.8809 0.9426 0.9426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77830.59329753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99718487
PAW double counting = 82105.83127331 -81709.24981235
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5266.48210562
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88692257 eV
energy without entropy = -845.89851845 energy(sigma->0) = -845.89078786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1898301E-02 (-0.3841652E-04)
number of electron 559.9999679 magnetization
augmentation part 41.6665220 magnetization
Broyden mixing:
rms(total) = 0.36541E-02 rms(broyden)= 0.36530E-02
rms(prec ) = 0.42831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7120
5.3225 2.8126 2.4637 1.0384 1.0384 1.2350 1.0165 1.0165 1.1123 0.9330
0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77834.55282819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.00103061
PAW double counting = 82116.79174399 -81720.21399695
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5262.52460507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88882087 eV
energy without entropy = -845.90041675 energy(sigma->0) = -845.89268616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8932329E-03 (-0.2143368E-04)
number of electron 559.9999679 magnetization
augmentation part 41.6667484 magnetization
Broyden mixing:
rms(total) = 0.25872E-02 rms(broyden)= 0.25854E-02
rms(prec ) = 0.30515E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7138
5.6183 2.8083 2.4461 1.2935 1.2935 1.2795 1.0413 1.0413 0.8984 0.8984
0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77835.50846752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99676068
PAW double counting = 82102.59284077 -81706.01543925
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5261.56524353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.88971410 eV
energy without entropy = -845.90130999 energy(sigma->0) = -845.89357940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.7174111E-03 (-0.3161858E-05)
number of electron 559.9999679 magnetization
augmentation part 41.6669817 magnetization
Broyden mixing:
rms(total) = 0.12177E-02 rms(broyden)= 0.12173E-02
rms(prec ) = 0.16028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8670
6.9452 3.2230 2.5172 2.4654 0.9574 0.9574 1.1570 1.1570 1.0535 1.0535
0.8606 0.9620 0.9620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77836.21917414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99394368
PAW double counting = 82092.38355236 -81695.80682718
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5260.85176098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89043151 eV
energy without entropy = -845.90202740 energy(sigma->0) = -845.89429681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2661
total energy-change (2. order) :-0.5419147E-03 (-0.3957789E-05)
number of electron 559.9999679 magnetization
augmentation part 41.6672238 magnetization
Broyden mixing:
rms(total) = 0.67140E-03 rms(broyden)= 0.67063E-03
rms(prec ) = 0.82049E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8629
7.1807 3.3603 2.5804 2.4805 1.2632 1.2632 0.9703 0.9703 1.0304 1.0304
1.0860 1.0860 0.8891 0.8891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77836.92884687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99132483
PAW double counting = 82087.14971941 -81690.57385130
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5260.13915423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89097343 eV
energy without entropy = -845.90256931 energy(sigma->0) = -845.89483872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.1057830E-03 (-0.3125022E-05)
number of electron 559.9999679 magnetization
augmentation part 41.6670240 magnetization
Broyden mixing:
rms(total) = 0.67003E-03 rms(broyden)= 0.66892E-03
rms(prec ) = 0.74296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8161
7.3996 3.4889 2.7795 2.4718 1.2028 1.2028 0.9629 0.9629 1.1431 1.1431
0.9560 0.9560 0.9509 0.8101 0.8101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77837.03851737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99358610
PAW double counting = 82088.51181909 -81691.93537503
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5260.03242674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89107921 eV
energy without entropy = -845.90267510 energy(sigma->0) = -845.89494451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.3346929E-04 (-0.3531880E-06)
number of electron 559.9999679 magnetization
augmentation part 41.6671731 magnetization
Broyden mixing:
rms(total) = 0.57359E-03 rms(broyden)= 0.57355E-03
rms(prec ) = 0.62067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7996
7.3842 3.5973 2.7758 2.4300 1.4989 1.2520 1.2520 1.0320 1.0320 0.8728
0.9441 0.9441 0.9825 0.9825 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77837.06205826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99303807
PAW double counting = 82087.54901522 -81690.97173861
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5260.00920383
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89111268 eV
energy without entropy = -845.90270857 energy(sigma->0) = -845.89497798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2056042E-04 (-0.1767583E-06)
number of electron 559.9999679 magnetization
augmentation part 41.6671781 magnetization
Broyden mixing:
rms(total) = 0.28341E-03 rms(broyden)= 0.28331E-03
rms(prec ) = 0.32108E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9053
7.8237 4.6599 2.9340 2.5048 2.2458 0.9893 0.9893 0.9885 0.9885 1.2339
1.2339 1.0070 1.0070 1.0753 0.9747 0.8670 0.8670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77837.08150489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99369195
PAW double counting = 82089.39963098 -81692.82202759
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5259.99075844
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89113324 eV
energy without entropy = -845.90272913 energy(sigma->0) = -845.89499854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1502081E-04 (-0.1709123E-06)
number of electron 559.9999679 magnetization
augmentation part 41.6671470 magnetization
Broyden mixing:
rms(total) = 0.90038E-04 rms(broyden)= 0.89804E-04
rms(prec ) = 0.11219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8897
8.0177 4.6784 2.8793 2.5042 2.3161 1.0037 1.0037 0.9949 0.9949 1.3818
1.2074 1.2074 1.0766 1.0766 0.9130 0.9130 0.9761 0.8689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77837.13775327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99444992
PAW double counting = 82089.80181740 -81693.22384013
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5259.93565693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89114826 eV
energy without entropy = -845.90274415 energy(sigma->0) = -845.89501356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1905086E-05 (-0.6325848E-07)
number of electron 559.9999679 magnetization
augmentation part 41.6671470 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45896.88106787
-Hartree energ DENC = -77837.15861069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99453472
PAW double counting = 82090.02248243 -81693.44461726
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5259.91477411
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.89115017 eV
energy without entropy = -845.90274605 energy(sigma->0) = -845.89501546
--------------------------------------------------------------------------------------------------------
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 -90.2937 2 -90.2934 3 -90.2421 4 -89.9593 5 -90.0532
6 -90.2206 7 -90.4017 8 -90.1772 9 -90.2367 10 -90.3602
11 -89.9321 12 -90.4145 13 -90.2082 14 -90.3272 15 -90.4400
16 -90.2731 17 -91.1557 18 -89.9731 19 -90.3702 20 -90.1914
21 -90.4236 22 -90.2278 23 -90.1669 24 -90.5320 25 -89.9523
26 -90.5574 27 -90.1857 28 -91.1588 29 -90.7598 30 -90.5568
31 -90.9550 32 -75.4493 33 -76.2894 34 -76.1482 35 -76.0258
36 -76.4636 37 -76.1109 38 -76.1408 39 -75.8723 40 -76.0634
41 -76.2338 42 -76.0722 43 -75.7411 44 -76.1865 45 -76.3181
46 -76.1857 47 -76.6965 48 -75.4781 49 -75.9699 50 -76.1005
51 -76.1370 52 -76.4327 53 -76.2086 54 -76.1562 55 -76.2461
56 -76.0515 57 -76.3272 58 -76.0521 59 -76.3760 60 -76.1142
61 -76.0677 62 -76.4553 63 -75.4784 64 -76.4891 65 -76.1294
66 -76.8904 67 -76.5146 68 -76.4109 69 -76.1132 70 -76.5526
71 -76.0740 72 -76.3398 73 -76.0580 74 -76.5068 75 -76.2602
76 -76.7774 77 -76.2796 78 -76.3855 79 -75.5045 80 -76.0905
81 -76.0861 82 -76.4590 83 -76.4990 84 -76.2266 85 -76.1556
86 -76.9024 87 -76.0504 88 -76.5011 89 -76.0405 90 -76.4566
91 -76.1686 92 -76.0662 93 -76.1800 94 -76.3267 95 -76.3748
96 -76.4906 97 -76.2597 98 -76.3559 99 -76.1495 100 -75.9300
101 -74.7244 102 -38.9372 103 -40.6748 104 -38.9737 105 -40.6304
106 -38.9505 107 -40.7202 108 -38.9801 109 -40.7026 110 -40.4548
111 -40.3190 112 -40.5354 113 -40.2463 114 -40.1362 115 -40.1111
116 -38.8021 117 -38.8728
E-fermi : -1.3229 XC(G=0): -6.1519 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.0759 2.00000
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260 -3.0288 2.00000
261 -3.0102 2.00000
262 -3.0071 2.00000
263 -2.9783 2.00000
264 -2.9713 2.00000
265 -2.9507 2.00000
266 -2.9207 2.00000
267 -2.8610 2.00000
268 -2.8360 2.00000
269 -2.8225 2.00000
270 -2.7970 2.00000
271 -2.7302 2.00000
272 -2.6907 2.00000
273 -2.6814 2.00000
274 -2.6545 2.00000
275 -2.5688 2.00000
276 -2.5076 2.00000
277 -2.4760 2.00000
278 -2.4316 2.00000
279 -2.1974 2.00000
280 -1.4914 2.00032
281 2.5029 -0.00000
282 3.1218 -0.00000
283 3.4699 -0.00000
284 3.7540 -0.00000
285 4.3753 0.00000
286 4.4478 0.00000
287 4.4782 0.00000
288 4.5217 0.00000
289 4.6075 0.00000
290 4.7034 0.00000
291 4.7916 0.00000
292 4.8758 0.00000
293 5.1598 0.00000
294 5.1998 0.00000
295 5.2364 0.00000
296 5.2975 0.00000
297 5.3522 0.00000
298 5.3772 0.00000
299 5.3998 0.00000
300 5.4685 0.00000
301 5.5722 0.00000
302 5.6418 0.00000
303 5.6899 0.00000
304 5.7754 0.00000
305 5.8025 0.00000
306 5.8663 0.00000
307 5.9317 0.00000
308 5.9957 0.00000
309 6.0459 0.00000
310 6.0812 0.00000
311 6.1890 0.00000
312 6.2228 0.00000
313 6.2487 0.00000
314 6.2547 0.00000
315 6.2984 0.00000
316 6.3401 0.00000
317 6.3663 0.00000
318 6.3933 0.00000
319 6.4016 0.00000
320 6.4163 0.00000
321 6.5373 0.00000
322 6.5484 0.00000
323 6.5639 0.00000
324 6.6058 0.00000
325 6.6434 0.00000
326 6.6509 0.00000
327 6.6864 0.00000
328 6.7314 0.00000
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330 6.7938 0.00000
331 6.8154 0.00000
332 6.8262 0.00000
333 6.8695 0.00000
334 6.8762 0.00000
335 6.8942 0.00000
336 6.9358 0.00000
337 6.9498 0.00000
338 6.9799 0.00000
339 7.0230 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9104 2.00000
3 -21.7834 2.00000
4 -21.6832 2.00000
5 -21.5833 2.00000
6 -21.5674 2.00000
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335 6.9443 0.00000
336 6.9584 0.00000
337 6.9781 0.00000
338 7.0077 0.00000
339 7.0364 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
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26.804 37.409 -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
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -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 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -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 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.009 0.059 6.441 0.022 -0.015 -2.147 -0.009
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-0.034 0.020 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 57526.61259 57508.08387-69138.00393 -69.17282 360.83729 -122.68080
Hartree 67477.84395 67210.71347-56851.34238 9.32165 421.40550 -97.13686
E(xc) -2609.99984 -2608.51415 -2609.91371 0.60764 -0.23013 -0.20106
Local ************************118085.93910 66.92723 -806.67137 194.94657
n-local -799.72193 -795.19188 -783.52300 -11.19583 -5.37570 0.62814
augment 335.48554 332.08810 330.05133 0.91082 2.11755 1.41431
Kinetic 10525.11475 10473.36515 10437.61027 13.25540 32.83883 16.62533
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.7378410 -26.5311638 -45.5851228 10.6540742 4.9219473 -6.4043830
in kB -17.0969815 -19.1088489 -32.8323035 7.6735078 3.5449914 -4.6127033
external PRESSURE = -23.0127113 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
-----------------------------------------------------------------------------------------------
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0.856E+02 -.150E+03 -.703E+03 -.989E+02 0.172E+03 0.675E+03 0.139E+02 -.226E+02 0.281E+02 0.260E-04 0.292E-03 0.986E-03
-.399E+02 0.514E+01 -.908E+03 0.172E+02 -.135E+02 0.928E+03 0.215E+02 0.900E+01 -.206E+02 -.208E-03 0.132E-03 0.589E-03
0.983E+02 -.104E+03 -.729E+03 -.121E+03 0.117E+03 0.757E+03 0.217E+02 -.131E+02 -.266E+02 -.537E-03 0.330E-03 0.588E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.560E-05 -.345E-04 -.606E-05
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.135E-04 -.446E-04 -.211E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.127E-04 -.144E-05 0.185E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.622E-05 0.413E-04 -.697E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.667E-05 -.337E-04 0.136E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.145E-05 -.513E-04 0.733E-05
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.262E-04 -.158E-04 0.429E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.434E-05 0.469E-04 -.214E-04
-.327E+02 0.388E+02 -.271E+02 0.385E+02 -.419E+02 0.225E+02 -.571E+01 0.307E+01 0.448E+01 -.154E-04 -.248E-04 0.530E-04
0.457E+02 0.543E+02 -.960E+02 -.515E+02 -.589E+02 0.927E+02 0.578E+01 0.461E+01 0.337E+01 0.897E-05 -.405E-04 0.723E-04
0.478E+02 -.757E+02 -.146E+03 -.528E+02 0.823E+02 0.145E+03 0.500E+01 -.662E+01 0.534E+00 -.222E-04 -.468E-04 0.909E-04
-.255E+02 0.750E+02 -.162E+03 0.280E+02 -.829E+02 0.163E+03 -.247E+01 0.779E+01 -.465E+00 0.167E-04 -.124E-04 0.173E-03
0.282E+02 -.357E+01 -.201E+03 -.320E+02 0.113E+01 0.207E+03 0.392E+01 0.250E+01 -.664E+01 0.369E-05 0.363E-04 0.203E-03
-.869E+02 -.100E+02 -.158E+03 0.933E+02 0.111E+02 0.159E+03 -.744E+01 -.985E+00 -.169E+01 -.240E-04 0.286E-04 0.508E-04
-.489E+02 0.227E+02 -.143E+03 0.540E+02 -.256E+02 0.145E+03 -.598E+01 0.347E+01 -.280E+01 -.731E-04 0.279E-04 0.431E-04
0.440E+02 -.405E+02 -.709E+02 -.452E+02 0.411E+02 0.647E+02 0.279E+01 -.152E+01 0.703E+01 -.461E-04 0.455E-04 0.139E-03
-----------------------------------------------------------------------------------------------
-.128E+03 -.456E+02 0.877E+02 0.178E-12 0.121E-12 0.230E-11 0.128E+03 0.457E+02 -.877E+02 -.716E-03 0.238E-03 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.003688 0.067419 0.072888
3.63426 1.19171 7.19257 -0.077906 -0.053922 -0.068106
2.95239 0.85967 14.26472 -0.094253 -0.050608 -0.122055
0.97123 3.85722 3.50329 -0.013119 -0.029142 -0.015320
0.90298 3.70573 10.83359 -0.181186 0.492130 -0.645589
3.41744 3.59745 5.35298 -0.004413 0.008969 -0.071689
3.35266 3.37166 12.56143 0.096325 0.082016 0.116805
1.24822 6.13428 8.94548 -0.107203 -0.230639 0.229388
3.69168 6.06675 7.18110 -0.032431 0.006457 0.044087
3.20190 5.75983 14.47185 0.371071 -0.138663 0.122488
1.09875 8.71490 3.43082 -0.004259 -0.010092 -0.030264
0.85291 8.51974 10.85694 0.253122 -0.134968 -0.093883
3.49687 8.47842 5.34982 -0.013050 -0.033554 -0.076606
3.35891 8.18126 12.62743 0.124871 -0.234417 0.062312
6.08082 1.67149 9.05690 0.024145 -0.044422 -0.209462
8.46497 0.94761 7.21716 0.074172 -0.025154 -0.100754
7.93220 1.18138 14.44883 0.088779 0.018544 -0.059207
5.80672 3.57953 3.47663 0.043628 -0.017886 -0.003620
5.83939 4.12208 10.79654 -0.262985 0.857876 -0.189877
8.24510 3.37049 5.37307 0.016738 0.057339 -0.074232
8.16264 3.43631 12.55405 -0.014993 0.020479 -0.009410
6.15272 6.59847 9.01979 -0.060170 -0.083704 0.124771
8.52731 5.87548 7.14392 0.059723 0.017008 0.030213
7.97560 6.39600 15.24581 -0.199912 -0.150352 -0.078183
5.87792 8.45681 3.45466 0.041461 -0.005032 0.006290
5.74215 8.99612 10.84903 0.359562 -0.647144 0.565303
8.34349 8.26946 5.30158 -0.001226 0.010529 -0.096969
8.19065 8.33532 12.75805 0.037334 -0.007001 0.004034
9.40416 3.76557 15.24886 -0.059092 0.032094 0.032806
5.29490 2.08733 15.20238 0.014749 0.428972 0.234608
5.53411 4.97886 16.35187 1.565749 -0.155858 0.200252
0.68906 0.15158 2.41805 -0.010977 -0.016455 0.016824
0.78567 0.28331 10.26951 -0.110627 0.010755 -0.072508
2.92915 2.34931 6.28508 0.004740 0.010375 0.030197
2.92855 1.81805 12.93512 -0.013187 -0.074094 -0.001547
1.49618 2.62137 2.51760 0.005239 0.037626 0.007248
1.51343 2.69829 9.71899 -0.018931 -0.160811 -0.073021
4.06631 4.77389 6.27283 0.020057 -0.072721 -0.013452
3.48815 4.25920 13.93367 0.003101 -0.044417 0.048427
4.52441 3.01355 4.30959 0.034089 -0.021217 0.007528
4.36128 3.65678 11.25752 -0.535755 -0.688439 1.219002
2.16173 4.24702 4.55125 -0.043058 0.021511 0.014303
1.92460 3.96511 12.02854 0.023595 0.014578 0.006650
2.59657 0.68791 8.34404 0.028232 -0.004525 -0.019315
1.48022 0.68362 14.93811 -0.080113 -0.026139 -0.017089
0.12807 1.41329 7.87155 -0.037063 0.028068 -0.030492
8.74021 2.23762 15.42434 0.000798 0.019460 0.000832
0.48642 5.07362 2.56712 -0.004989 -0.014663 0.019716
0.68239 5.13945 10.10047 -0.272493 0.170804 -0.473287
2.99592 7.23511 6.28094 -0.015566 0.051032 -0.011066
3.68290 6.69625 13.20443 0.064533 0.122204 0.305990
1.60715 7.43449 2.49554 0.004616 0.000375 0.017280
1.39514 7.58721 9.65202 -0.023131 0.133968 0.051087
4.10124 9.67208 6.28252 0.019343 -0.028847 0.019354
3.66597 9.20314 13.85367 0.005595 0.022385 0.015193
4.63566 7.89038 4.34491 0.015159 0.003317 0.026980
4.27747 8.48321 11.32740 0.160376 0.030309 -0.118411
2.26703 9.11407 4.49902 -0.019850 0.024917 0.027941
1.81186 8.41762 12.17165 0.029420 -0.018805 0.020295
2.69151 5.62938 8.39388 0.063691 0.022359 -0.071437
0.27148 6.26216 7.65740 -0.011474 0.065178 -0.078930
8.98084 5.23153 15.91312 0.161157 -0.055393 0.088944
5.42859 9.62889 2.44543 0.010201 -0.012137 0.009439
5.59987 0.78541 10.34024 0.068912 -0.048340 0.239504
7.95691 1.90265 6.00586 -0.028272 0.027055 0.035002
7.64506 1.95355 13.02703 0.024872 -0.042316 0.026445
6.33020 2.31104 2.53359 -0.014904 0.024324 0.005839
6.41125 3.16724 9.60722 0.079782 -0.056802 0.188001
8.55761 4.33848 6.64003 -0.013158 -0.089203 -0.036961
8.98765 4.16667 13.72430 0.078837 0.019357 0.006509
9.49345 3.21236 4.35201 0.052841 -0.030493 -0.002830
9.21417 3.18482 11.40914 1.082159 -0.329040 -1.749978
6.97112 3.95283 4.55476 -0.046147 0.014468 0.009321
6.87008 4.24344 12.05287 0.032856 -0.011867 -0.031465
7.38561 0.95345 8.42688 -0.090351 0.025383 0.076950
6.51011 0.95572 15.24599 0.012128 -0.173389 -0.024446
4.94423 1.81539 7.91366 0.072802 0.015858 0.083617
3.83168 1.46924 15.51021 -0.078066 -0.148666 -0.009735
5.39188 4.76836 2.47371 -0.008602 -0.001156 -0.013196
5.71996 5.64559 10.25988 -0.192023 0.060372 -0.341824
8.04192 6.78240 5.88734 -0.034012 0.042647 -0.000284
8.15488 6.99551 13.71023 0.205203 0.077383 -0.082787
6.37031 7.17392 2.51569 0.011509 0.017091 0.009989
6.31022 8.09821 9.62411 -0.015519 0.122487 -0.052570
8.65981 9.20799 6.59356 0.010776 -0.026863 0.016050
8.63936 9.52723 13.90677 0.011322 0.071282 0.013287
9.59077 8.13619 4.28109 0.064906 -0.026631 0.014441
9.11864 8.07752 11.38299 -0.747316 0.388217 1.675230
7.07350 8.86620 4.48648 -0.055568 0.039293 -0.005294
6.74629 8.83087 12.16271 0.008635 0.008015 -0.023997
7.55532 6.06459 8.42570 -0.018389 -0.007776 -0.009337
6.53788 5.64624 15.21821 -0.600276 -0.277046 0.142458
5.06044 6.64361 7.82687 0.004565 0.021349 -0.050094
4.09905 5.76846 15.91610 0.285906 -0.560580 -0.127380
5.53848 3.32167 16.22255 -0.359215 0.552953 -0.312619
5.27032 2.59726 13.63432 -0.064018 -0.071149 -0.088640
8.07019 7.58226 16.36391 0.092490 0.084099 0.084132
1.18009 3.57092 15.78397 0.012070 0.033610 -0.028725
1.65437 6.27640 14.70685 0.617151 -0.175801 0.531611
6.34676 5.01381 17.87360 -1.142235 0.631844 -0.665263
3.84046 6.53059 18.46633 -0.596677 0.419353 1.432889
0.99677 1.09538 2.51430 0.002763 -0.016174 -0.012552
1.93781 2.90544 1.70088 0.007034 -0.015708 -0.003164
0.92650 5.96792 2.56807 0.009231 0.009989 -0.009953
2.03831 7.68318 1.66149 -0.000226 -0.015042 0.006186
5.76374 0.82128 2.53251 0.003228 -0.014848 -0.027279
6.70644 2.57656 1.67841 0.000248 -0.012026 0.003108
5.76637 5.69054 2.53888 0.013500 0.017471 -0.009922
6.75992 7.42664 1.66255 0.004370 -0.018962 0.005974
5.99179 2.20372 13.09788 0.066742 -0.022485 -0.106261
0.79846 0.12894 14.50968 -0.010009 0.013126 0.011875
7.47615 8.34496 16.27115 0.000981 0.018550 0.009672
1.45448 2.63290 15.82507 0.032099 -0.051139 0.009118
1.20201 5.95972 15.51574 0.049474 0.063653 -0.081680
7.31216 5.15201 18.05348 -1.058529 0.137267 -0.751620
4.66283 6.05002 18.77280 -0.894945 0.613814 -1.688906
3.53352 6.69754 17.53799 1.543423 -0.924640 0.837859
-----------------------------------------------------------------------------------
total drift: 0.096626 0.053525 0.019965
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.8911501663 eV
energy without entropy= -845.9027460526 energy(sigma->0) = -845.89501546
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.503 2.121
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.940 0.464 2.022
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.623 0.985 0.515 2.124
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.033 0.558 2.228
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.475 2.046
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.084
27 0.617 0.981 0.518 2.116
28 0.601 0.899 0.439 1.939
29 0.623 0.957 0.475 2.055
30 0.630 0.983 0.499 2.111
31 0.601 0.877 0.413 1.891
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 4.234
39 1.236 3.000 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.981 0.006 4.223
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 3.001 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.240 2.953 0.006 4.199
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 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.232 3.005 0.005 4.242
76 1.240 2.958 0.007 4.206
77 1.231 3.005 0.005 4.241
78 1.245 2.972 0.008 4.225
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 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.188
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 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.239 2.982 0.006 4.227
93 1.231 3.007 0.005 4.242
94 1.237 2.935 0.005 4.177
95 1.235 2.977 0.005 4.217
96 1.245 2.985 0.011 4.241
97 1.243 2.958 0.011 4.212
98 1.245 2.958 0.011 4.215
99 1.247 2.944 0.011 4.202
100 1.231 2.934 0.008 4.173
101 1.227 2.952 0.011 4.189
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 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.155
114 0.149 0.006 0.000 0.156
115 0.143 0.005 0.000 0.149
116 0.141 0.005 0.000 0.147
117 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 108.05 239.16 16.03 363.24
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): 1068.281
User time (sec): 886.123
System time (sec): 182.158
Elapsed time (sec): 1068.992
Maximum memory used (kb): 939828.
Average memory used (kb): N/A
Minor page faults: 308622
Major page faults: 0
Voluntary context switches: 23225