iterations/neb0_image03_iter8_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 21:52:36
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 1.65
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 39 1.63 43 1.64 35 1.66 41 1.68
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.328 0.591 0.617- 39 1.63 51 1.65 99 1.65 94 1.69
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 0.839 0.539- 51 1.61 57 1.62 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 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 1.65 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
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 1.65 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 0.215 0.649- 95 1.61 78 1.61 96 1.65 76 1.66
31 0.570 0.509 0.697- 92 1.61 95 1.65 100 1.73 94 1.77
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.300 0.187 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 0.436 0.594- 10 1.63 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 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 0.229 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 0.688 0.563- 14 1.61 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 0.945 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 0.519- 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 0.921 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- 17 1.64 21 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.923 0.427 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 0.394 0.151 0.662- 30 1.61 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.837 0.718 0.585- 28 1.65 24 1.65
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 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 0.650- 31 1.61 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.416 0.595 0.679- 10 1.69 31 1.77
95 0.569 0.340 0.692- 30 1.61 31 1.65
96 0.541 0.266 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.698- 112 0.97 24 1.63
98 0.121 0.367 0.674- 113 0.98 29 1.62
99 0.168 0.644 0.628- 114 0.98 10 1.65
100 0.649 0.516 0.763- 115 1.02 31 1.73
101 0.386 0.675 0.787- 117 0.98 116 1.23
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 0.694- 97 0.97
113 0.149 0.270 0.676- 98 0.98
114 0.124 0.611 0.663- 99 0.98
115 0.751 0.529 0.772- 100 1.02
116 0.488 0.616 0.805- 101 1.23
117 0.354 0.692 0.748- 101 0.98
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
0.303184010 0.088187220 0.608810810
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344232830 0.346263450 0.536407510
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.327607650 0.591017890 0.617291990
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344897900 0.839254250 0.539073640
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814046910 0.121081810 0.616662540
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837782390 0.352689990 0.535893520
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817704210 0.656256090 0.650617860
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840569420 0.855277090 0.544588520
0.965240920 0.386335210 0.650928990
0.543425470 0.215283810 0.649004540
0.570457800 0.509269270 0.696711140
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300251190 0.186500960 0.552169540
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358129200 0.436485450 0.594498320
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197567090 0.406924440 0.513357030
0.266469850 0.070596270 0.356161400
0.151929770 0.069909700 0.637659340
0.013143400 0.145037230 0.335993460
0.897093070 0.229477100 0.658412490
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378042510 0.687893310 0.563359900
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376282450 0.944617320 0.591348310
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185927850 0.863737610 0.519479170
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.921147450 0.536781670 0.679167760
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784623260 0.200441500 0.556101980
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922590760 0.427460270 0.585873670
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705133430 0.435389340 0.514456660
0.757940430 0.097847130 0.359697430
0.667900530 0.098441570 0.650784470
0.507396410 0.186302410 0.337791170
0.393850370 0.151389650 0.662062320
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837086840 0.717607520 0.585359420
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886626880 0.977760140 0.593635590
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692452130 0.906188360 0.519147440
0.775356140 0.622372230 0.359647080
0.670357540 0.579089090 0.650383910
0.519321740 0.681792840 0.334086530
0.416300010 0.594731930 0.679068200
0.569250150 0.340205330 0.692378080
0.540697380 0.266099500 0.582015090
0.828080330 0.777869800 0.698426750
0.120823260 0.366577260 0.673781470
0.168391740 0.644306040 0.627742740
0.649449400 0.515700340 0.762718220
0.385681470 0.675361880 0.786700810
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
0.614829650 0.225948580 0.558994390
0.081968980 0.013065690 0.619370210
0.767122240 0.856211820 0.694460430
0.149316300 0.270323200 0.675571630
0.123865160 0.611339190 0.662510440
0.750660590 0.529217430 0.771665770
0.487624080 0.616117180 0.805040720
0.354338530 0.692018620 0.747575560
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
0.30318401 0.08818722 0.60881081
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34423283 0.34626345 0.53640751
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32760765 0.59101789 0.61729199
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34489790 0.83925425 0.53907364
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81404691 0.12108181 0.61666254
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83778239 0.35268999 0.53589352
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81770421 0.65625609 0.65061786
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84056942 0.85527709 0.54458852
0.96524092 0.38633521 0.65092899
0.54342547 0.21528381 0.64900454
0.57045780 0.50926927 0.69671114
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30025119 0.18650096 0.55216954
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35812920 0.43648545 0.59449832
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19756709 0.40692444 0.51335703
0.26646985 0.07059627 0.35616140
0.15192977 0.06990970 0.63765934
0.01314340 0.14503723 0.33599346
0.89709307 0.22947710 0.65841249
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37804251 0.68789331 0.56335990
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37628245 0.94461732 0.59134831
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18592785 0.86373761 0.51947917
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92114745 0.53678167 0.67916776
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78462326 0.20044150 0.55610198
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92259076 0.42746027 0.58587367
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70513343 0.43538934 0.51445666
0.75794043 0.09784713 0.35969743
0.66790053 0.09844157 0.65078447
0.50739641 0.18630241 0.33779117
0.39385037 0.15138965 0.66206232
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83708684 0.71760752 0.58535942
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88662688 0.97776014 0.59363559
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69245213 0.90618836 0.51914744
0.77535614 0.62237223 0.35964708
0.67035754 0.57908909 0.65038391
0.51932174 0.68179284 0.33408653
0.41630001 0.59473193 0.67906820
0.56925015 0.34020533 0.69237808
0.54069738 0.26609950 0.58201509
0.82808033 0.77786980 0.69842675
0.12082326 0.36657726 0.67378147
0.16839174 0.64430604 0.62774274
0.64944940 0.51570034 0.76271822
0.38568147 0.67536188 0.78670081
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
0.61482965 0.22594858 0.55899439
0.08196898 0.01306569 0.61937021
0.76712224 0.85621182 0.69446043
0.14931630 0.27032320 0.67557163
0.12386516 0.61133919 0.66251044
0.75066059 0.52921743 0.77166577
0.48762408 0.61611718 0.80504072
0.35433853 0.69201862 0.74757556
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95432201 0.85932449 14.26302484
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35431485 3.37410186 12.56678349
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.19231378 5.75906745 14.46171921
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36079550 8.17796197 12.62924473
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93233359 1.17985990 14.44697266
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16361970 3.43672412 12.55474190
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96797149 6.39476934 15.24246703
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19077741 8.33409365 12.75844558
9.40561640 3.76457391 15.24975608
5.29531168 2.09779434 15.20467068
5.55872335 4.96248273 16.32232564
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92574368 1.81732503 12.93605129
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48972553 4.25325390 13.92771640
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92515695 3.96520196 12.02676422
2.59656749 0.68791265 8.34403531
1.48045230 0.68122249 14.93887897
0.12807350 1.41328918 7.87154726
8.74156194 2.23609830 15.42507712
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68376719 6.70305254 13.19821546
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66661660 9.20465344 13.85391898
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81174047 8.41653567 12.17019176
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.97595552 5.23057236 15.91132495
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64562012 1.95316612 13.02817923
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.99001959 4.16530966 13.72566086
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87104578 4.24257305 12.05252600
7.38561409 0.95345375 8.42687629
6.50823649 0.95924616 15.24637031
4.94423299 1.81539030 7.91366344
3.83780404 1.47518919 15.51058417
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15684204 6.99259731 13.71361318
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63957604 9.52760769 13.90750464
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74747514 8.83018936 12.16242010
7.55531834 6.06459417 8.42569670
6.53217838 5.64282940 15.23698612
5.06043722 6.64360761 7.82687232
4.05656051 5.79525824 15.90899249
5.54695562 3.31506960 16.22081210
5.26872829 2.59295868 13.63526328
8.06907972 7.57981225 16.36251840
1.17734051 3.57204613 15.78513667
1.64086300 6.27832423 14.70655604
6.32844278 5.02514914 17.86871839
3.75820366 6.58094227 18.43057483
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
5.99109686 2.20171527 13.09594169
0.79873197 0.12731626 14.51040708
7.47508459 8.34320196 16.26959673
1.45498581 2.63411576 15.82707596
1.20698176 5.95708470 15.52108258
7.31467700 5.15686399 18.07833873
4.75156508 6.00364296 18.86023638
3.45278802 6.74325088 17.51396100
--------------------------------------------------------------------------------------------------------
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 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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 1354
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) : 0.4224046E+04 (-0.2385198E+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 = 45905.85584948
-Hartree energ DENC = -76028.59141490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99964345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00094725
eigenvalues EBANDS = -1925.27688403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4224.04616315 eV
energy without entropy = 4224.04711041 energy(sigma->0) = 4224.04647891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4649882E+04 (-0.4553067E+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 = 45905.85584948
-Hartree energ DENC = -76028.59141490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99964345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01433363
eigenvalues EBANDS = -6575.17402458
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.83569652 eV
energy without entropy = -425.85003014 energy(sigma->0) = -425.84047439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5150070E+03 (-0.5126764E+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 = 45905.85584948
-Hartree energ DENC = -76028.59141490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99964345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160341
eigenvalues EBANDS = -7090.17830544
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.84270759 eV
energy without entropy = -940.85431100 energy(sigma->0) = -940.84657540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1244835E+02 (-0.1239991E+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 = 45905.85584948
-Hartree energ DENC = -76028.59141490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99964345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160050
eigenvalues EBANDS = -7102.62665637
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.29106144 eV
energy without entropy = -953.30266193 energy(sigma->0) = -953.29492827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4120953E+00 (-0.4115420E+00)
number of electron 559.9999741 magnetization
augmentation part 51.8600825 magnetization
Broyden mixing:
rms(total) = 0.81119E+01 rms(broyden)= 0.81063E+01
rms(prec ) = 0.84248E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -76028.59141490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.99964345
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160028
eigenvalues EBANDS = -7103.03875142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.70315671 eV
energy without entropy = -953.71475699 energy(sigma->0) = -953.70702347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081465E+03 (-0.4720606E+02)
number of electron 559.9999784 magnetization
augmentation part 42.1800532 magnetization
Broyden mixing:
rms(total) = 0.37571E+01 rms(broyden)= 0.37548E+01
rms(prec ) = 0.37898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
1.1303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77334.21541502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.85637049
PAW double counting = 45818.71694961 -45422.04496568
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -5749.45421478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.55665905 eV
energy without entropy = -845.56825489 energy(sigma->0) = -845.56052433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4647837E+00 (-0.1429640E+01)
number of electron 559.9999788 magnetization
augmentation part 41.5252615 magnetization
Broyden mixing:
rms(total) = 0.14612E+01 rms(broyden)= 0.14610E+01
rms(prec ) = 0.14892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.2760 1.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77537.62405180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.64724760
PAW double counting = 65263.40383612 -64866.33559849
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5556.76792508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.09187530 eV
energy without entropy = -845.10347118 energy(sigma->0) = -845.09574059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3258231E+00 (-0.9402090E-01)
number of electron 559.9999787 magnetization
augmentation part 41.7278282 magnetization
Broyden mixing:
rms(total) = 0.59542E+00 rms(broyden)= 0.59540E+00
rms(prec ) = 0.61261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
1.0859 1.0859 2.5119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77635.37615531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.62440671
PAW double counting = 75267.46075979 -74870.46204247
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5462.59763723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.76605216 eV
energy without entropy = -844.77764804 energy(sigma->0) = -844.76991745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3624722E-01 (-0.4125160E-01)
number of electron 559.9999787 magnetization
augmentation part 41.6568930 magnetization
Broyden mixing:
rms(total) = 0.86967E-01 rms(broyden)= 0.86924E-01
rms(prec ) = 0.97246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.5169 1.0350 1.0350 1.3992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77759.73981856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.47369467
PAW double counting = 83119.88209967 -82723.43977425
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5343.49062282
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.72980494 eV
energy without entropy = -844.74140083 energy(sigma->0) = -844.73367024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6391692E-02 (-0.6753922E-02)
number of electron 559.9999787 magnetization
augmentation part 41.6160391 magnetization
Broyden mixing:
rms(total) = 0.58766E-01 rms(broyden)= 0.58738E-01
rms(prec ) = 0.67126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3890
2.5518 1.6752 1.0261 1.0261 0.6658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77782.13423316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97740266
PAW double counting = 82629.85348358 -82233.37716063
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5321.64030543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73619664 eV
energy without entropy = -844.74779252 energy(sigma->0) = -844.74006193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.4335729E-03 (-0.6847063E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6278698 magnetization
Broyden mixing:
rms(total) = 0.32700E-01 rms(broyden)= 0.32697E-01
rms(prec ) = 0.41709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4763
2.5034 2.2843 1.0199 1.0199 1.0153 1.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77793.74981734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10152182
PAW double counting = 82419.06627249 -82022.51001774
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5310.22833865
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73576306 eV
energy without entropy = -844.74735895 energy(sigma->0) = -844.73962836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.8501345E-03 (-0.6850341E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6288001 magnetization
Broyden mixing:
rms(total) = 0.11523E-01 rms(broyden)= 0.11511E-01
rms(prec ) = 0.20811E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
2.9578 2.5164 1.1445 1.1445 0.8937 0.9377 0.9377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77810.97773659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24188883
PAW double counting = 82104.05220655 -81707.43053433
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5293.20705401
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73661320 eV
energy without entropy = -844.74820908 energy(sigma->0) = -844.74047849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2751079E-02 (-0.4031049E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6335611 magnetization
Broyden mixing:
rms(total) = 0.13026E-01 rms(broyden)= 0.13021E-01
rms(prec ) = 0.17385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
3.1027 2.5445 1.1722 1.1722 1.1465 1.1465 0.8826 0.8826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77823.83970627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31685494
PAW double counting = 82014.33198848 -81617.66568160
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5280.46743619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73936428 eV
energy without entropy = -844.75096016 energy(sigma->0) = -844.74322957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.3786280E-02 (-0.2752533E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6322596 magnetization
Broyden mixing:
rms(total) = 0.88488E-02 rms(broyden)= 0.88400E-02
rms(prec ) = 0.11865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
3.5237 2.4530 2.2043 1.1411 1.1411 0.8988 1.0275 1.0140 1.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77831.75154942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.34599174
PAW double counting = 82065.99868504 -81669.33384914
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5272.58704514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74315056 eV
energy without entropy = -844.75474644 energy(sigma->0) = -844.74701585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.4653975E-02 (-0.1218742E-03)
number of electron 559.9999787 magnetization
augmentation part 41.6313901 magnetization
Broyden mixing:
rms(total) = 0.37535E-02 rms(broyden)= 0.37475E-02
rms(prec ) = 0.54548E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7104
4.7927 2.7666 2.4818 1.0912 1.0912 1.0903 1.0903 0.9080 0.9080 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77840.69783128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37602135
PAW double counting = 82152.55008932 -81755.88933352
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5263.67136676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74780453 eV
energy without entropy = -844.75940042 energy(sigma->0) = -844.75166983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.2105814E-02 (-0.4212032E-04)
number of electron 559.9999787 magnetization
augmentation part 41.6298202 magnetization
Broyden mixing:
rms(total) = 0.36617E-02 rms(broyden)= 0.36602E-02
rms(prec ) = 0.43208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6997
5.3280 2.7905 2.4606 0.9996 0.9996 1.0187 1.0187 1.1429 1.1429 0.9432
0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77844.76879133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38331540
PAW double counting = 82168.16678021 -81771.51144115
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5259.60438983
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74991034 eV
energy without entropy = -844.76150623 energy(sigma->0) = -844.75377564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.9189307E-03 (-0.1797096E-04)
number of electron 559.9999787 magnetization
augmentation part 41.6297947 magnetization
Broyden mixing:
rms(total) = 0.23073E-02 rms(broyden)= 0.23056E-02
rms(prec ) = 0.28037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7183
5.5996 2.8097 2.4686 1.3763 1.3763 1.1520 1.0630 1.0630 0.8694 0.8694
0.9863 0.9863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77845.85843521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.38046293
PAW double counting = 82154.02344346 -81757.36820284
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5258.51271397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75082928 eV
energy without entropy = -844.76242516 energy(sigma->0) = -844.75469457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2427
total energy-change (2. order) :-0.7092911E-03 (-0.3021320E-05)
number of electron 559.9999787 magnetization
augmentation part 41.6300591 magnetization
Broyden mixing:
rms(total) = 0.13315E-02 rms(broyden)= 0.13312E-02
rms(prec ) = 0.17107E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8480
6.8275 3.1366 2.4809 2.4809 0.9497 0.9497 1.1857 1.1857 1.0416 1.0416
0.9481 0.9481 0.8473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77846.47837894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37641691
PAW double counting = 82147.22349379 -81750.56888522
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5257.88880147
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75153857 eV
energy without entropy = -844.76313446 energy(sigma->0) = -844.75540386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2463
total energy-change (2. order) :-0.5555239E-03 (-0.3293227E-05)
number of electron 559.9999787 magnetization
augmentation part 41.6303329 magnetization
Broyden mixing:
rms(total) = 0.80390E-03 rms(broyden)= 0.80346E-03
rms(prec ) = 0.95888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8416
7.0384 3.3140 2.5611 2.4232 1.2644 1.2644 0.9806 0.9806 1.0458 1.0458
0.8624 0.8624 1.1136 1.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77847.18712385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37365625
PAW double counting = 82138.93698365 -81742.28288481
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5257.17734168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75209409 eV
energy without entropy = -844.76368998 energy(sigma->0) = -844.75595939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1051847E-03 (-0.3192555E-05)
number of electron 559.9999787 magnetization
augmentation part 41.6302077 magnetization
Broyden mixing:
rms(total) = 0.58248E-03 rms(broyden)= 0.58117E-03
rms(prec ) = 0.67026E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8002
7.2843 3.4221 2.7387 2.4623 1.2831 1.2831 0.9847 0.9847 1.1115 1.1115
0.9223 0.9223 0.9033 0.7949 0.7949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77847.31553575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37589230
PAW double counting = 82140.51656374 -81743.86254159
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5257.05119434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75219927 eV
energy without entropy = -844.76379516 energy(sigma->0) = -844.75606457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4508669E-04 (-0.3751332E-06)
number of electron 559.9999787 magnetization
augmentation part 41.6302886 magnetization
Broyden mixing:
rms(total) = 0.50117E-03 rms(broyden)= 0.50112E-03
rms(prec ) = 0.55366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8159
7.4186 3.6313 2.7942 2.4320 1.4694 1.4694 0.9661 0.9661 1.0045 1.0045
1.1665 1.0880 1.0880 0.8664 0.8664 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77847.36633140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37599358
PAW double counting = 82139.23932144 -81742.58442796
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5257.00141638
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75224436 eV
energy without entropy = -844.76384025 energy(sigma->0) = -844.75610966
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2706552E-04 (-0.2538662E-06)
number of electron 559.9999787 magnetization
augmentation part 41.6303019 magnetization
Broyden mixing:
rms(total) = 0.20106E-03 rms(broyden)= 0.20086E-03
rms(prec ) = 0.23933E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8975
7.9373 4.6158 2.8951 2.4816 2.1444 1.2755 1.2755 0.9937 0.9937 0.9747
0.9747 0.8545 0.8545 1.0119 1.0119 0.9811 0.9811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77847.40896011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37650792
PAW double counting = 82140.70949960 -81744.05405936
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5256.95987584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75227143 eV
energy without entropy = -844.76386732 energy(sigma->0) = -844.75613672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1041800E-04 (-0.1264891E-06)
number of electron 559.9999787 magnetization
augmentation part 41.6302897 magnetization
Broyden mixing:
rms(total) = 0.12239E-03 rms(broyden)= 0.12227E-03
rms(prec ) = 0.14298E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8895
7.9509 4.7694 2.8852 2.4599 2.2517 1.4584 1.4584 1.0264 1.0264 1.0012
1.0012 1.0376 1.0376 1.0723 1.0347 0.8623 0.8623 0.8151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77847.45655120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37701147
PAW double counting = 82141.13119850 -81744.47553114
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5256.91302584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75228185 eV
energy without entropy = -844.76387774 energy(sigma->0) = -844.75614714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2709814E-05 (-0.6057205E-07)
number of electron 559.9999787 magnetization
augmentation part 41.6302897 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45905.85584948
-Hartree energ DENC = -77847.47820056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.37731125
PAW double counting = 82141.48664307 -81744.83115659
entropy T*S EENTRO = 0.01159589
eigenvalues EBANDS = -5256.89149810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.75228455 eV
energy without entropy = -844.76388044 energy(sigma->0) = -844.75614985
--------------------------------------------------------------------------------------------------------
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 -90.2889 2 -90.2932 3 -90.2278 4 -89.9625 5 -90.0452
6 -90.2226 7 -90.3840 8 -90.1734 9 -90.2372 10 -90.2658
11 -89.9347 12 -90.4037 13 -90.2100 14 -90.2947 15 -90.4417
16 -90.2738 17 -91.1509 18 -89.9779 19 -90.3769 20 -90.1938
21 -90.4449 22 -90.2312 23 -90.1682 24 -90.6361 25 -89.9565
26 -90.5595 27 -90.1879 28 -91.2053 29 -90.7555 30 -90.5534
31 -91.0368 32 -75.4521 33 -76.2829 34 -76.1489 35 -76.0067
36 -76.4671 37 -76.1029 38 -76.1422 39 -75.9276 40 -76.0667
41 -76.2212 42 -76.0747 43 -75.7250 44 -76.1835 45 -76.2860
46 -76.1840 47 -76.6868 48 -75.4819 49 -75.9657 50 -76.1015
51 -76.1480 52 -76.4356 53 -76.2006 54 -76.1570 55 -76.2239
56 -76.0545 57 -76.3062 58 -76.0542 59 -76.3437 60 -76.1123
61 -76.0668 62 -76.4632 63 -75.4831 64 -76.4910 65 -76.1311
66 -76.9074 67 -76.5203 68 -76.4141 69 -76.1149 70 -76.5739
71 -76.0768 72 -76.3460 73 -76.0616 74 -76.5361 75 -76.2615
76 -76.7356 77 -76.2801 78 -76.3612 79 -75.5109 80 -76.0972
81 -76.0881 82 -76.5406 83 -76.5050 84 -76.2289 85 -76.1568
86 -76.9230 87 -76.0529 88 -76.5147 89 -76.0437 90 -76.4768
91 -76.1712 92 -76.3827 93 -76.1816 94 -76.0663 95 -76.5923
96 -76.5202 97 -76.2860 98 -76.3603 99 -76.0624 100 -76.0275
101 -74.3807 102 -38.9401 103 -40.6786 104 -38.9773 105 -40.6331
106 -38.9554 107 -40.7269 108 -38.9865 109 -40.7095 110 -40.4654
111 -40.3001 112 -40.5442 113 -40.2377 114 -40.0939 115 -39.9671
116 -37.6554 117 -38.7146
E-fermi : -0.8700 XC(G=0): -6.1577 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.8580 2.00000
3 -21.8460 2.00000
4 -21.7015 2.00000
5 -21.6266 2.00000
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250 -3.2453 2.00000
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254 -3.1659 2.00000
255 -3.1374 2.00000
256 -3.1103 2.00000
257 -3.1033 2.00000
258 -3.0821 2.00000
259 -3.0758 2.00000
260 -3.0544 2.00000
261 -3.0284 2.00000
262 -3.0106 2.00000
263 -2.9776 2.00000
264 -2.9766 2.00000
265 -2.9610 2.00000
266 -2.9439 2.00000
267 -2.8628 2.00000
268 -2.8435 2.00000
269 -2.8357 2.00000
270 -2.7997 2.00000
271 -2.7341 2.00000
272 -2.7045 2.00000
273 -2.6885 2.00000
274 -2.6536 2.00000
275 -2.5729 2.00000
276 -2.5110 2.00000
277 -2.4681 2.00000
278 -2.4350 2.00000
279 -1.7334 2.00000
280 -1.0384 2.00019
281 2.4776 -0.00000
282 3.1157 -0.00000
283 3.3663 -0.00000
284 3.7540 -0.00000
285 4.3116 -0.00000
286 4.3681 -0.00000
287 4.4446 -0.00000
288 4.4715 0.00000
289 4.5329 0.00000
290 4.6026 0.00000
291 4.7925 0.00000
292 4.8430 0.00000
293 5.0469 0.00000
294 5.1551 0.00000
295 5.2021 0.00000
296 5.2339 0.00000
297 5.3082 0.00000
298 5.3668 0.00000
299 5.3818 0.00000
300 5.4451 0.00000
301 5.4892 0.00000
302 5.5633 0.00000
303 5.6823 0.00000
304 5.7630 0.00000
305 5.7737 0.00000
306 5.8567 0.00000
307 5.9338 0.00000
308 5.9500 0.00000
309 5.9942 0.00000
310 6.0739 0.00000
311 6.1858 0.00000
312 6.2162 0.00000
313 6.2385 0.00000
314 6.2575 0.00000
315 6.3026 0.00000
316 6.3194 0.00000
317 6.3388 0.00000
318 6.3708 0.00000
319 6.3997 0.00000
320 6.4101 0.00000
321 6.5138 0.00000
322 6.5295 0.00000
323 6.5529 0.00000
324 6.6024 0.00000
325 6.6232 0.00000
326 6.6461 0.00000
327 6.6733 0.00000
328 6.6795 0.00000
329 6.7552 0.00000
330 6.7779 0.00000
331 6.8048 0.00000
332 6.8187 0.00000
333 6.8609 0.00000
334 6.8728 0.00000
335 6.8912 0.00000
336 6.9193 0.00000
337 6.9507 0.00000
338 6.9864 0.00000
339 7.0220 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.9226 2.00000
3 -21.7878 2.00000
4 -21.6848 2.00000
5 -21.6494 2.00000
6 -21.5729 2.00000
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334 6.9270 0.00000
335 6.9404 0.00000
336 6.9545 0.00000
337 6.9751 0.00000
338 7.0041 0.00000
339 7.0287 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
19.208 26.804 -0.002 -0.001 -0.001 -0.004 -0.001 -0.002
26.804 37.408 -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 7.987
-0.004 -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 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.076 -0.081 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.019
0.200 -0.118 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.014 -0.009 0.059 6.441 0.021 -0.015 -2.147 -0.009
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-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 57531.67878 57551.97651-69177.98790 -46.38665 359.56878 -130.66696
Hartree 67504.97430 67245.65435-56903.08425 12.43684 418.02834 -94.42289
E(xc) -2609.37310 -2607.91982 -2609.32707 0.57459 -0.22361 -0.17237
Local ************************118180.30276 44.80493 -800.93854 197.82015
n-local -797.86176 -792.80480 -781.26822 -10.94428 -5.45912 0.11257
augment 335.30467 331.76189 329.73999 0.87366 2.07556 1.52828
Kinetic 10523.60324 10469.89761 10434.26437 12.38483 32.59333 17.29996
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -28.9133869 -26.6108325 -43.7631209 13.7439175 5.6447444 -8.5012606
in kB -20.8246251 -19.1662295 -31.5200218 9.8989416 4.0655799 -6.1229619
external PRESSURE = -23.8369588 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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0.849E+02 -.149E+03 -.700E+03 -.984E+02 0.172E+03 0.672E+03 0.142E+02 -.229E+02 0.278E+02 0.732E-04 0.251E-03 0.892E-03
-.365E+02 0.146E+01 -.909E+03 0.149E+02 -.860E+01 0.928E+03 0.215E+02 0.785E+01 -.197E+02 -.265E-03 0.134E-03 0.722E-03
0.780E+02 -.928E+02 -.736E+03 -.914E+02 0.101E+03 0.769E+03 0.161E+02 -.981E+01 -.287E+02 -.592E-03 0.390E-03 0.645E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.685E-05 -.130E-04 -.196E-04
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.342E-04 -.624E-04 -.985E-05
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.204E-04 0.251E-04 0.111E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.275E-04 0.343E-04 -.534E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.476E+00 0.341E-05 -.112E-04 0.521E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.240E-05 -.675E-04 0.224E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.145E-04 0.658E-05 0.439E-04
-.419E+02 -.148E+02 0.211E+03 0.452E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.826E-05 0.422E-04 -.364E-05
-.327E+02 0.386E+02 -.269E+02 0.384E+02 -.416E+02 0.224E+02 -.567E+01 0.303E+01 0.448E+01 -.120E-04 -.224E-04 0.476E-04
0.458E+02 0.542E+02 -.960E+02 -.516E+02 -.588E+02 0.926E+02 0.579E+01 0.462E+01 0.337E+01 0.941E-05 -.295E-04 0.757E-04
0.478E+02 -.756E+02 -.146E+03 -.528E+02 0.823E+02 0.145E+03 0.499E+01 -.661E+01 0.533E+00 -.960E-05 -.471E-04 0.104E-03
-.258E+02 0.750E+02 -.162E+03 0.283E+02 -.827E+02 0.163E+03 -.249E+01 0.776E+01 -.470E+00 0.234E-04 -.316E-04 0.175E-03
0.275E+02 -.282E+01 -.201E+03 -.313E+02 0.313E+00 0.208E+03 0.381E+01 0.256E+01 -.677E+01 -.342E-05 0.323E-04 0.208E-03
-.835E+02 -.904E+01 -.159E+03 0.883E+02 0.988E+01 0.160E+03 -.677E+01 -.841E+00 -.173E+01 -.255E-04 0.320E-04 0.603E-04
-.302E+02 0.121E+02 -.137E+03 0.288E+02 -.112E+02 0.135E+03 -.265E+01 0.152E+01 -.159E+01 -.773E-04 0.298E-04 0.376E-04
0.434E+02 -.398E+02 -.706E+02 -.448E+02 0.404E+02 0.633E+02 0.291E+01 -.155E+01 0.729E+01 -.485E-04 0.484E-04 0.137E-03
-----------------------------------------------------------------------------------------------
-.118E+03 -.443E+02 0.934E+02 -.185E-12 0.924E-13 -.236E-11 0.118E+03 0.443E+02 -.934E+02 -.102E-02 0.111E-03 0.207E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.005920 0.069772 0.081454
3.63426 1.19171 7.19257 -0.081428 -0.054952 -0.063591
2.95432 0.85932 14.26302 -0.108546 0.002949 0.066659
0.97123 3.85722 3.50329 -0.012764 -0.029548 -0.013440
0.90298 3.70573 10.83359 -0.162653 0.486258 -0.661473
3.41744 3.59745 5.35298 -0.005469 0.008572 -0.068281
3.35431 3.37410 12.56678 -0.000566 -0.191243 -0.284000
1.24822 6.13428 8.94548 -0.105667 -0.225987 0.236174
3.69168 6.06675 7.18110 -0.036262 0.005865 0.047390
3.19231 5.75907 14.46172 0.262397 0.001246 0.277540
1.09875 8.71490 3.43082 -0.003934 -0.009882 -0.029346
0.85291 8.51974 10.85694 0.292258 -0.130986 -0.095126
3.49687 8.47842 5.34982 -0.014076 -0.033145 -0.073667
3.36080 8.17796 12.62924 -0.006491 0.117870 -0.084420
6.08082 1.67149 9.05690 0.021926 -0.045392 -0.211503
8.46497 0.94761 7.21716 0.078030 -0.024494 -0.098804
7.93233 1.17986 14.44697 0.022043 0.068706 0.097101
5.80672 3.57953 3.47663 0.043278 -0.019088 0.001001
5.83939 4.12208 10.79654 -0.293882 0.844115 -0.209635
8.24510 3.37049 5.37307 0.017686 0.056554 -0.071644
8.16362 3.43672 12.55474 0.019581 -0.027544 -0.018308
6.15272 6.59847 9.01979 -0.061391 -0.079162 0.118831
8.52731 5.87548 7.14392 0.064000 0.017291 0.030739
7.96797 6.39477 15.24247 0.204965 -0.070939 0.108783
5.87792 8.45681 3.45466 0.040642 -0.003809 0.009989
5.74215 8.99612 10.84903 0.321768 -0.654237 0.560672
8.34349 8.26946 5.30158 -0.000176 0.010591 -0.094701
8.19078 8.33409 12.75845 0.064850 0.025291 -0.007363
9.40562 3.76457 15.24976 -0.125234 0.027527 0.031260
5.29531 2.09779 15.20467 0.052912 -0.243802 -0.090768
5.55872 4.96248 16.32233 -0.325795 0.403451 1.166055
0.68906 0.15158 2.41805 -0.011311 -0.016229 0.016640
0.78567 0.28331 10.26951 -0.119130 0.011971 -0.077504
2.92915 2.34931 6.28508 0.005257 0.011543 0.027976
2.92574 1.81733 12.93605 0.015610 0.019252 -0.050755
1.49618 2.62137 2.51760 0.005238 0.037761 0.006677
1.51343 2.69829 9.71899 -0.025129 -0.165105 -0.080048
4.06631 4.77389 6.27283 0.020649 -0.073319 -0.015122
3.48973 4.25325 13.92772 0.011634 0.289291 0.328805
4.52441 3.01355 4.30959 0.035516 -0.020912 0.005224
4.36128 3.65678 11.25752 -0.530312 -0.688947 1.257171
2.16173 4.24702 4.55125 -0.043567 0.021603 0.012823
1.92516 3.96520 12.02676 0.075450 0.011710 0.056841
2.59657 0.68791 8.34404 0.030293 -0.004484 -0.023316
1.48045 0.68122 14.93888 0.014405 0.016005 -0.021268
0.12807 1.41329 7.87155 -0.040927 0.027480 -0.034624
8.74156 2.23610 15.42508 -0.021794 0.018089 -0.029181
0.48642 5.07362 2.56712 -0.005484 -0.014649 0.018773
0.68239 5.13945 10.10047 -0.279950 0.173558 -0.477499
2.99592 7.23511 6.28094 -0.014943 0.051551 -0.012714
3.68377 6.70305 13.19822 0.032152 -0.299827 0.446025
1.60715 7.43449 2.49554 0.004608 -0.000133 0.016981
1.39514 7.58721 9.65202 -0.030265 0.127677 0.038977
4.10124 9.67208 6.28252 0.019938 -0.029699 0.017436
3.66662 9.20465 13.85392 0.031979 -0.052153 -0.030237
4.63566 7.89038 4.34491 0.016492 0.003081 0.024946
4.27747 8.48321 11.32740 0.186506 0.046904 -0.119584
2.26703 9.11407 4.49902 -0.020178 0.024818 0.026817
1.81174 8.41654 12.17019 0.093037 -0.020573 0.063336
2.69151 5.62938 8.39388 0.065786 0.022129 -0.074671
0.27148 6.26216 7.65740 -0.015001 0.064255 -0.082621
8.97596 5.23057 15.91132 0.043204 -0.052018 0.068080
5.42859 9.62889 2.44543 0.010530 -0.011986 0.008285
5.59987 0.78541 10.34024 0.076952 -0.048097 0.243444
7.95691 1.90265 6.00586 -0.029032 0.027781 0.033562
7.64562 1.95317 13.02818 0.015954 0.015132 -0.040046
6.33020 2.31104 2.53359 -0.014844 0.024392 0.004229
6.41125 3.16724 9.60722 0.084029 -0.052927 0.191281
8.55761 4.33848 6.64003 -0.014114 -0.089732 -0.038111
8.99002 4.16531 13.72566 0.029274 0.026212 -0.056836
9.49345 3.21236 4.35201 0.052832 -0.030305 -0.003962
9.21417 3.18482 11.40914 1.068341 -0.327772 -1.739724
6.97112 3.95283 4.55476 -0.047440 0.014726 0.007177
6.87105 4.24257 12.05253 0.025950 0.007632 -0.002518
7.38561 0.95345 8.42688 -0.091213 0.025456 0.077271
6.50824 0.95925 15.24637 0.068188 -0.135916 -0.058688
4.94423 1.81539 7.91366 0.074834 0.016151 0.083993
3.83780 1.47519 15.51058 -0.286919 -0.214832 -0.079135
5.39188 4.76836 2.47371 -0.008468 -0.000353 -0.016341
5.71996 5.64559 10.25988 -0.184656 0.058212 -0.333305
8.04192 6.78240 5.88734 -0.034806 0.042814 -0.001121
8.15684 6.99260 13.71361 0.112098 0.107693 -0.181886
6.37031 7.17392 2.51569 0.011628 0.015672 0.007812
6.31022 8.09821 9.62411 -0.010228 0.121555 -0.052291
8.65981 9.20799 6.59356 0.009904 -0.027780 0.014625
8.63958 9.52761 13.90750 0.010041 -0.028239 -0.030888
9.59077 8.13619 4.28109 0.064700 -0.026772 0.013601
9.11864 8.07752 11.38299 -0.779396 0.370874 1.708069
7.07350 8.86620 4.48648 -0.056607 0.039086 -0.007100
6.74748 8.83019 12.16242 0.009873 -0.003676 -0.004805
7.55532 6.06459 8.42570 -0.020057 -0.008048 -0.007660
6.53218 5.64283 15.23699 -0.060269 0.067947 -0.712810
5.06044 6.64361 7.82687 0.006729 0.020872 -0.048767
4.05656 5.79526 15.90899 1.421121 -1.212165 -0.029791
5.54696 3.31507 16.22081 -0.257370 0.812715 -0.119036
5.26873 2.59296 13.63526 -0.003749 0.003361 -0.213464
8.06908 7.57981 16.36252 0.014881 0.058188 0.029044
1.17734 3.57205 15.78514 0.130149 -0.017563 0.003323
1.64086 6.27832 14.70656 0.736824 -0.213977 0.270973
6.32844 5.02515 17.86872 -0.162754 0.705040 -0.337144
3.75820 6.58094 18.43057 2.636421 -1.402215 3.878238
0.99677 1.09538 2.51430 0.002713 -0.016632 -0.012673
1.93781 2.90544 1.70088 0.006774 -0.016003 -0.003272
0.92650 5.96792 2.56807 0.009355 0.010362 -0.009996
2.03831 7.68318 1.66149 -0.000616 -0.014801 0.005572
5.76374 0.82128 2.53251 0.002972 -0.015470 -0.027138
6.70644 2.57656 1.67841 0.000423 -0.012530 0.003956
5.76637 5.69054 2.53888 0.013393 0.017619 -0.009166
6.75992 7.42664 1.66255 0.004639 -0.018302 0.007064
5.99110 2.20172 13.09594 0.032319 -0.005519 -0.053137
0.79873 0.12732 14.51041 -0.006997 -0.000437 0.004119
7.47508 8.34320 16.26960 0.007719 0.015941 0.027971
1.45499 2.63412 15.82708 0.020927 -0.015273 0.010506
1.20698 5.95708 15.52108 0.018680 0.048813 -0.001582
7.31468 5.15686 18.07834 -1.952260 -0.004446 -0.982519
4.75157 6.00364 18.86024 -4.048911 2.401689 -3.360724
3.45279 6.74325 17.51396 1.561850 -0.946645 -0.020440
-----------------------------------------------------------------------------------
total drift: 0.104220 0.059105 0.035207
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.7522845550 eV
energy without entropy= -844.7638804448 energy(sigma->0) = -844.75614985
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.985 0.501 2.117
4 0.627 0.982 0.503 2.113
5 0.625 0.999 0.532 2.155
6 0.619 0.975 0.509 2.103
7 0.606 0.930 0.476 2.012
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.940 0.462 2.022
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.121
13 0.619 0.975 0.508 2.102
14 0.624 0.989 0.519 2.131
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 0.622 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.227
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.951 0.476 2.047
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 0.897 0.437 1.935
29 0.624 0.959 0.477 2.059
30 0.632 0.992 0.508 2.132
31 0.604 0.880 0.415 1.898
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 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.237 3.003 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 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
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 2.985 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.994 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 2.952 0.006 4.198
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 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.999 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 2.957 0.007 4.204
77 1.231 3.005 0.005 4.241
78 1.244 2.972 0.008 4.224
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.975 0.005 4.209
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 1.238 3.002 0.006 4.247
93 1.231 3.007 0.005 4.242
94 1.241 2.910 0.005 4.156
95 1.236 2.986 0.006 4.228
96 1.245 2.987 0.010 4.242
97 1.244 2.956 0.011 4.211
98 1.245 2.960 0.011 4.216
99 1.247 2.944 0.011 4.201
100 1.232 2.919 0.007 4.158
101 1.235 2.869 0.008 4.111
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 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.137 0.005 0.000 0.141
116 0.099 0.002 0.000 0.101
117 0.148 0.006 0.000 0.154
--------------------------------------------------
tot 108.03 239.08 16.04 363.15
total amount of memory used by VASP MPI-rank0 426157. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12091. 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): 1074.867
User time (sec): 878.419
System time (sec): 196.448
Elapsed time (sec): 1075.170
Maximum memory used (kb): 943288.
Average memory used (kb): N/A
Minor page faults: 317650
Major page faults: 0
Voluntary context switches: 22149