./iterations/neb0_image03_iter22_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 02:45:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
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 0.347 0.537- 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 0.333 0.590 0.619- 39 1.61 99 1.63 51 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 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.838 0.539- 51 1.62 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 47 1.65 76 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.63 97 1.65 82 1.66 62 1.69
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.856 0.544- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.650- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.576 0.510 0.699- 92 1.63 95 1.63 100 1.64 94 1.72
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 7 1.63
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 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.379 0.688 0.565- 14 1.62 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 26 1.62 14 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.924 0.538 0.680- 29 1.67 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.68
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.662- 30 1.63 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 1.66
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 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.578 0.649- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.587 0.680- 10 1.69 31 1.72
95 0.564 0.344 0.692- 30 1.61 31 1.63
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.176 0.644 0.629- 114 0.97 10 1.63
100 0.651 0.514 0.762- 115 0.97 31 1.64
101 0.392 0.670 0.791- 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 0.227 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.97
115 0.749 0.528 0.767- 100 0.97
116 0.481 0.619 0.795- 101 1.00
117 0.387 0.673 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
0.302297130 0.087804590 0.608598710
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344327480 0.346623480 0.536504380
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.332644570 0.590287970 0.618794350
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345033980 0.838494430 0.539187740
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814254250 0.121412290 0.616675620
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837359510 0.352713200 0.535780980
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817670800 0.655924460 0.650671100
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840521910 0.855989180 0.544467680
0.965263460 0.386549050 0.650849660
0.542841730 0.215526090 0.649510820
0.576267190 0.509602710 0.699299030
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301189300 0.186460240 0.552036390
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357707170 0.436854650 0.595009700
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197308670 0.406919090 0.513590400
0.266469850 0.070596270 0.356161400
0.151169730 0.070733760 0.637513380
0.013143400 0.145037230 0.335993460
0.896620760 0.230248750 0.658359870
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378602570 0.687568770 0.564626560
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375862020 0.944206000 0.591339500
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185995450 0.863952230 0.519667890
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923541020 0.537613330 0.679519440
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784563890 0.200395100 0.556014950
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922038090 0.428147210 0.585815530
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704910830 0.435645460 0.514430490
0.757940430 0.097847130 0.359697430
0.668004930 0.096899250 0.650748130
0.507396410 0.186302410 0.337791170
0.392890600 0.149124670 0.662109310
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837410830 0.718342700 0.585196370
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886696420 0.978168340 0.593566220
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692166030 0.906509670 0.519164310
0.775356140 0.622372230 0.359647080
0.669703830 0.578438030 0.649454080
0.519321740 0.681792840 0.334086530
0.425539090 0.587354720 0.679663230
0.564167280 0.343788670 0.691928230
0.541052100 0.266973830 0.582125300
0.829036610 0.778613540 0.698682470
0.121299380 0.366203610 0.673428480
0.175672540 0.643524010 0.628995870
0.650845680 0.513633040 0.762262240
0.392200660 0.670385640 0.791289120
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
0.615273920 0.226673420 0.559134150
0.081540810 0.013677880 0.619228020
0.767591670 0.856990510 0.694699640
0.149192660 0.269698740 0.675220040
0.122030040 0.612456250 0.661580550
0.749106640 0.528382450 0.767151800
0.480941220 0.618835730 0.794786470
0.386537490 0.672983030 0.749175470
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
0.30229713 0.08780459 0.60859871
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34432748 0.34662348 0.53650438
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33264457 0.59028797 0.61879435
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34503398 0.83849443 0.53918774
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81425425 0.12141229 0.61667562
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83735951 0.35271320 0.53578098
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81767080 0.65592446 0.65067110
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84052191 0.85598918 0.54446768
0.96526346 0.38654905 0.65084966
0.54284173 0.21552609 0.64951082
0.57626719 0.50960271 0.69929903
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30118930 0.18646024 0.55203639
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35770717 0.43685465 0.59500970
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19730867 0.40691909 0.51359040
0.26646985 0.07059627 0.35616140
0.15116973 0.07073376 0.63751338
0.01314340 0.14503723 0.33599346
0.89662076 0.23024875 0.65835987
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37860257 0.68756877 0.56462656
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37586202 0.94420600 0.59133950
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18599545 0.86395223 0.51966789
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92354102 0.53761333 0.67951944
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78456389 0.20039510 0.55601495
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92203809 0.42814721 0.58581553
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70491083 0.43564546 0.51443049
0.75794043 0.09784713 0.35969743
0.66800493 0.09689925 0.65074813
0.50739641 0.18630241 0.33779117
0.39289060 0.14912467 0.66210931
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83741083 0.71834270 0.58519637
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88669642 0.97816834 0.59356622
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69216603 0.90650967 0.51916431
0.77535614 0.62237223 0.35964708
0.66970383 0.57843803 0.64945408
0.51932174 0.68179284 0.33408653
0.42553909 0.58735472 0.67966323
0.56416728 0.34378867 0.69192823
0.54105210 0.26697383 0.58212530
0.82903661 0.77861354 0.69868247
0.12129938 0.36620361 0.67342848
0.17567254 0.64352401 0.62899587
0.65084568 0.51363304 0.76226224
0.39220066 0.67038564 0.79128912
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
0.61527392 0.22667342 0.55913415
0.08154081 0.01367788 0.61922802
0.76759167 0.85699051 0.69469964
0.14919266 0.26969874 0.67522004
0.12203004 0.61245625 0.66158055
0.74910664 0.52838245 0.76715180
0.48094122 0.61883573 0.79478647
0.38653749 0.67298303 0.74917547
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94567997 0.85559602 14.25805583
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35523715 3.37761011 12.56905293
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.24139514 5.75195487 14.49691602
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36212151 8.17055804 12.63191783
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93435397 1.18308021 14.44727909
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15949902 3.43695029 12.55210535
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96764593 6.39153783 15.24371432
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19031446 8.34103249 12.75561458
9.40583604 3.76665764 15.24789756
5.28962353 2.10015519 15.21653165
5.61533190 4.96573188 16.38295390
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93488492 1.81692825 12.93293189
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48561313 4.25685150 13.93969685
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92263882 3.96514983 12.03223154
2.59656749 0.68791265 8.34403531
1.47304622 0.68925239 14.93545946
0.12807350 1.41328918 7.87154726
8.73695960 2.24361750 15.42384436
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68922459 6.69989012 13.22789037
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66251980 9.20064541 13.85371258
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81239918 8.41862699 12.17461303
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99927923 5.23867632 15.91956399
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64504160 1.95271398 13.02614032
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98463420 4.17200342 13.72429878
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86887670 4.24506877 12.05191290
7.38561409 0.95345375 8.42687629
6.50925380 0.94421730 15.24551895
4.94423299 1.81539030 7.91366344
3.82845173 1.45311850 15.51168504
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15999910 6.99976114 13.70979329
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64025366 9.53158532 13.90587946
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74468729 8.83332031 12.16281532
7.55531834 6.06459417 8.42569670
6.52580842 5.63648526 15.21520236
5.06043722 6.64360761 7.82687232
4.14658907 5.72337235 15.92293266
5.49742651 3.34998681 16.21027316
5.27218480 2.60147843 13.63784525
8.07839802 7.58705949 16.36850933
1.18197997 3.56840516 15.77686693
1.71180944 6.27070388 14.73591396
6.34204858 5.00500470 17.85803583
3.82172874 6.53245220 18.53806829
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
5.99542596 2.20877834 13.09921594
0.79455975 0.13328164 14.50707590
7.47965886 8.35078977 16.27520086
1.45378102 2.62803083 15.81883903
1.18909976 5.96796969 15.49929742
7.29953481 5.14872768 17.97258688
4.68644515 6.03013338 18.62000309
3.76654499 6.55776200 17.55144318
--------------------------------------------------------------------------------------------------------
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 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. 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 1351
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) : 0.4230331E+04 (-0.2386104E+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 = 45856.21729558
-Hartree energ DENC = -75967.56048441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68414594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00889920
eigenvalues EBANDS = -1931.07850512
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4230.33126759 eV
energy without entropy = 4230.32236839 energy(sigma->0) = 4230.32830119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658210E+04 (-0.4560411E+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 = 45856.21729558
-Hartree energ DENC = -75967.56048441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68414594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01474985
eigenvalues EBANDS = -6589.29469158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.87906822 eV
energy without entropy = -427.89381808 energy(sigma->0) = -427.88398484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146125E+03 (-0.5123557E+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 = 45856.21729558
-Hartree energ DENC = -75967.56048441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68414594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161933
eigenvalues EBANDS = -7103.90410828
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.49161544 eV
energy without entropy = -942.50323478 energy(sigma->0) = -942.49548855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1236678E+02 (-0.1231963E+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 = 45856.21729558
-Hartree energ DENC = -75967.56048441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68414594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161169
eigenvalues EBANDS = -7116.27088146
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.85839626 eV
energy without entropy = -954.87000795 energy(sigma->0) = -954.86226682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4081810E+00 (-0.4076310E+00)
number of electron 559.9999780 magnetization
augmentation part 51.8741360 magnetization
Broyden mixing:
rms(total) = 0.81143E+01 rms(broyden)= 0.81086E+01
rms(prec ) = 0.84264E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -75967.56048441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.68414594
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01161087
eigenvalues EBANDS = -7116.67906166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.26657729 eV
energy without entropy = -955.27818816 energy(sigma->0) = -955.27044758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080465E+03 (-0.4709937E+02)
number of electron 559.9999820 magnetization
augmentation part 42.2216768 magnetization
Broyden mixing:
rms(total) = 0.37587E+01 rms(broyden)= 0.37564E+01
rms(prec ) = 0.37913E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1329
1.1329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77272.27694634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.58476869
PAW double counting = 45849.59234986 -45452.91456548
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5764.15174360
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.22007446 eV
energy without entropy = -847.23167030 energy(sigma->0) = -847.22393974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4633929E+00 (-0.1432706E+01)
number of electron 559.9999823 magnetization
augmentation part 41.5471316 magnetization
Broyden mixing:
rms(total) = 0.14600E+01 rms(broyden)= 0.14598E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77478.87435448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.61133569
PAW double counting = 65400.57263225 -65003.53195754
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5568.48039992
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75668158 eV
energy without entropy = -846.76827745 energy(sigma->0) = -846.76054687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3315047E+00 (-0.9653024E-01)
number of electron 559.9999822 magnetization
augmentation part 41.7594970 magnetization
Broyden mixing:
rms(total) = 0.59449E+00 rms(broyden)= 0.59447E+00
rms(prec ) = 0.61172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0864 1.0864 2.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77575.77551556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.56093715
PAW double counting = 75371.18866149 -74974.19169742
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5475.15362500
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42517690 eV
energy without entropy = -846.43677277 energy(sigma->0) = -846.42904219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4240511E-01 (-0.4137199E-01)
number of electron 559.9999823 magnetization
augmentation part 41.6844718 magnetization
Broyden mixing:
rms(total) = 0.85595E-01 rms(broyden)= 0.85549E-01
rms(prec ) = 0.95966E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
2.5195 1.0358 1.0358 1.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77700.37167839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47076130
PAW double counting = 83197.06096774 -82800.63487421
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5355.85401067
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38277179 eV
energy without entropy = -846.39436766 energy(sigma->0) = -846.38663708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6513106E-02 (-0.7336680E-02)
number of electron 559.9999823 magnetization
augmentation part 41.6428069 magnetization
Broyden mixing:
rms(total) = 0.60172E-01 rms(broyden)= 0.60143E-01
rms(prec ) = 0.68229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.5512 1.6497 1.0268 1.0268 0.6374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77722.92497523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99412932
PAW double counting = 82754.75284546 -82358.29157502
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5333.86577187
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38928489 eV
energy without entropy = -846.40088076 energy(sigma->0) = -846.39315018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.3756389E-03 (-0.6729018E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6553596 magnetization
Broyden mixing:
rms(total) = 0.34340E-01 rms(broyden)= 0.34336E-01
rms(prec ) = 0.43012E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
2.5140 2.2138 1.0283 1.0283 1.0018 1.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77733.68489468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10356576
PAW double counting = 82546.80252097 -82150.26334536
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.29281839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38890925 eV
energy without entropy = -846.40050512 energy(sigma->0) = -846.39277454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.6973627E-03 (-0.6625564E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6560251 magnetization
Broyden mixing:
rms(total) = 0.11729E-01 rms(broyden)= 0.11717E-01
rms(prec ) = 0.20949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
2.9423 2.5204 1.1437 1.1437 0.9002 0.9185 0.9185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77750.55900413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24478935
PAW double counting = 82233.20908466 -81836.60542988
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5306.62510906
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38960662 eV
energy without entropy = -846.40120249 energy(sigma->0) = -846.39347191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.2963030E-02 (-0.4396919E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6608568 magnetization
Broyden mixing:
rms(total) = 0.13329E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.17519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5061
3.1172 2.5453 1.1545 1.1545 1.1473 1.1473 0.8914 0.8914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77763.65481425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31924980
PAW double counting = 82125.55549947 -81728.90255220
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5293.65601491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39256965 eV
energy without entropy = -846.40416552 energy(sigma->0) = -846.39643494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3927493E-02 (-0.3090013E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6608311 magnetization
Broyden mixing:
rms(total) = 0.92918E-02 rms(broyden)= 0.92827E-02
rms(prec ) = 0.12138E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5817
3.3943 2.4696 2.0774 1.1645 1.1645 0.8882 1.0373 1.0196 1.0196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77771.33654392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.34471465
PAW double counting = 82175.20739708 -81778.55247969
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5286.00564770
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39649714 eV
energy without entropy = -846.40809301 energy(sigma->0) = -846.40036243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4393035E-02 (-0.1171725E-03)
number of electron 559.9999823 magnetization
augmentation part 41.6581954 magnetization
Broyden mixing:
rms(total) = 0.37156E-02 rms(broyden)= 0.37093E-02
rms(prec ) = 0.56090E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6959
4.6853 2.7427 2.4910 1.1007 1.1007 1.0706 1.0706 0.9049 0.9049 0.8875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77779.49240766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38198522
PAW double counting = 82266.39776312 -81869.75222019
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5277.88207310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40089018 eV
energy without entropy = -846.41248605 energy(sigma->0) = -846.40475547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2272853E-02 (-0.3965566E-04)
number of electron 559.9999823 magnetization
augmentation part 41.6574206 magnetization
Broyden mixing:
rms(total) = 0.38027E-02 rms(broyden)= 0.38016E-02
rms(prec ) = 0.44964E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7198
5.3014 2.8375 2.4754 1.0447 1.0447 1.0383 1.0383 1.1935 1.1516 0.8959
0.8959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77783.94870264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38617863
PAW double counting = 82285.64932484 -81889.00632099
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5273.42970531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40316303 eV
energy without entropy = -846.41475890 energy(sigma->0) = -846.40702832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1081726E-02 (-0.2607247E-04)
number of electron 559.9999823 magnetization
augmentation part 41.6576439 magnetization
Broyden mixing:
rms(total) = 0.26521E-02 rms(broyden)= 0.26499E-02
rms(prec ) = 0.31097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7091
5.6249 2.8355 2.4562 1.0070 1.0070 1.2321 1.2321 1.3187 1.0574 1.0574
0.8403 0.8403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77785.23397332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38097216
PAW double counting = 82272.53246131 -81875.89027999
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5272.13948735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40424475 eV
energy without entropy = -846.41584063 energy(sigma->0) = -846.40811005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6800629E-03 (-0.3320926E-05)
number of electron 559.9999823 magnetization
augmentation part 41.6578353 magnetization
Broyden mixing:
rms(total) = 0.14096E-02 rms(broyden)= 0.14093E-02
rms(prec ) = 0.17841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8543
6.7506 3.1462 2.5071 2.5071 0.9660 0.9660 1.1919 1.1919 1.0460 1.0460
0.9488 0.9488 0.8890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77785.90131833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37863611
PAW double counting = 82261.72371076 -81865.08214142
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5271.46987438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40492482 eV
energy without entropy = -846.41652069 energy(sigma->0) = -846.40879011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5877068E-03 (-0.4265177E-05)
number of electron 559.9999823 magnetization
augmentation part 41.6581793 magnetization
Broyden mixing:
rms(total) = 0.70439E-03 rms(broyden)= 0.70358E-03
rms(prec ) = 0.85640E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8487
7.1143 3.3771 2.5765 2.4944 0.9868 0.9868 1.2134 1.2134 1.0188 1.0188
0.8594 0.8594 1.0814 1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77786.64065376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37615863
PAW double counting = 82254.87160289 -81858.23068620
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.72799651
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40551252 eV
energy without entropy = -846.41710840 energy(sigma->0) = -846.40937782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.9886888E-04 (-0.2868437E-05)
number of electron 559.9999823 magnetization
augmentation part 41.6579389 magnetization
Broyden mixing:
rms(total) = 0.62367E-03 rms(broyden)= 0.62261E-03
rms(prec ) = 0.70477E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8117
7.3400 3.4943 2.8003 2.4772 1.2644 1.2644 0.9849 0.9849 1.1868 0.9241
0.9241 1.0309 0.9953 0.8397 0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77786.77526069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37824523
PAW double counting = 82256.47011618 -81859.82920677
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.59556778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40561139 eV
energy without entropy = -846.41720727 energy(sigma->0) = -846.40947668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4358141E-04 (-0.3363398E-06)
number of electron 559.9999823 magnetization
augmentation part 41.6580453 magnetization
Broyden mixing:
rms(total) = 0.54440E-03 rms(broyden)= 0.54436E-03
rms(prec ) = 0.59382E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8274
7.5037 3.7449 2.8147 2.4538 1.6677 0.9641 0.9641 1.2142 1.2142 0.9992
0.9992 1.0585 1.0585 0.8583 0.8614 0.8614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77786.82322218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37845058
PAW double counting = 82255.98065900 -81859.33867447
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.54893035
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40565497 eV
energy without entropy = -846.41725085 energy(sigma->0) = -846.40952027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2411220E-04 (-0.2152277E-06)
number of electron 559.9999823 magnetization
augmentation part 41.6580936 magnetization
Broyden mixing:
rms(total) = 0.25928E-03 rms(broyden)= 0.25918E-03
rms(prec ) = 0.29304E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8984
7.8334 4.6189 2.9240 2.5025 2.1938 0.9836 0.9836 1.2283 1.2283 0.9701
0.9701 1.0414 1.0414 1.0321 1.0321 0.8442 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77786.86597858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37880910
PAW double counting = 82257.99178967 -81861.34918895
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.50717277
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40567909 eV
energy without entropy = -846.41727496 energy(sigma->0) = -846.40954438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9848140E-05 (-0.1696840E-06)
number of electron 559.9999823 magnetization
augmentation part 41.6580936 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45856.21729558
-Hartree energ DENC = -77786.91648063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37968977
PAW double counting = 82258.56448139 -81861.92166573
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5270.45777618
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40568893 eV
energy without entropy = -846.41728481 energy(sigma->0) = -846.40955423
--------------------------------------------------------------------------------------------------------
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 -90.2909 2 -90.2882 3 -90.2046 4 -89.9488 5 -90.0513
6 -90.2131 7 -90.3822 8 -90.1769 9 -90.2331 10 -90.2531
11 -89.9212 12 -90.4188 13 -90.2006 14 -90.3107 15 -90.4399
16 -90.2697 17 -91.1877 18 -89.9624 19 -90.3759 20 -90.1847
21 -90.4740 22 -90.2304 23 -90.1644 24 -90.7484 25 -89.9413
26 -90.5583 27 -90.1788 28 -91.2087 29 -90.8234 30 -90.6515
31 -90.8819 32 -75.4374 33 -76.2902 34 -76.1418 35 -75.9912
36 -76.4516 37 -76.1064 38 -76.1352 39 -75.8404 40 -76.0543
41 -76.2171 42 -76.0632 43 -75.7057 44 -76.1813 45 -76.3134
46 -76.1828 47 -76.7773 48 -75.4659 49 -75.9711 50 -76.0949
51 -76.1140 52 -76.4192 53 -76.2105 54 -76.1499 55 -76.1833
56 -76.0421 57 -76.3101 58 -76.0429 59 -76.3405 60 -76.1119
61 -76.0660 62 -76.6048 63 -75.4661 64 -76.4866 65 -76.1242
66 -76.9346 67 -76.5031 68 -76.4170 69 -76.1089 70 -76.6144
71 -76.0655 72 -76.3571 73 -76.0494 74 -76.5554 75 -76.2597
76 -76.7513 77 -76.2762 78 -76.3261 79 -75.4913 80 -76.0966
81 -76.0811 82 -76.5395 83 -76.4856 84 -76.2310 85 -76.1509
86 -76.9441 87 -76.0416 88 -76.5291 89 -76.0317 90 -76.4920
91 -76.1697 92 -76.3975 93 -76.1789 94 -76.1941 95 -76.5646
96 -76.4632 97 -76.3669 98 -76.3525 99 -76.0372 100 -76.6399
101 -74.8242 102 -38.9253 103 -40.6616 104 -38.9611 105 -40.6151
106 -38.9384 107 -40.7085 108 -38.9667 109 -40.6880 110 -40.4141
111 -40.3354 112 -40.5738 113 -40.2210 114 -40.1087 115 -40.8443
116 -38.6117 117 -38.6173
E-fermi : -1.3226 XC(G=0): -6.1473 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1938 2.00000
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258 -3.1228 2.00000
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262 -3.0460 2.00000
263 -3.0208 2.00000
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265 -2.9667 2.00000
266 -2.9583 2.00000
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276 -2.5573 2.00000
277 -2.4974 2.00000
278 -2.4527 2.00000
279 -2.4209 2.00000
280 -1.4910 2.00018
281 2.4662 -0.00000
282 3.1312 -0.00000
283 3.5116 -0.00000
284 3.7638 -0.00000
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286 4.4629 0.00000
287 4.4936 0.00000
288 4.5304 0.00000
289 4.5631 0.00000
290 4.7288 0.00000
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294 5.1945 0.00000
295 5.2400 0.00000
296 5.2992 0.00000
297 5.3412 0.00000
298 5.3758 0.00000
299 5.4314 0.00000
300 5.4617 0.00000
301 5.5835 0.00000
302 5.6308 0.00000
303 5.6831 0.00000
304 5.7255 0.00000
305 5.8242 0.00000
306 5.8598 0.00000
307 5.9222 0.00000
308 6.0068 0.00000
309 6.0268 0.00000
310 6.0914 0.00000
311 6.2009 0.00000
312 6.2244 0.00000
313 6.2359 0.00000
314 6.2439 0.00000
315 6.3156 0.00000
316 6.3519 0.00000
317 6.3661 0.00000
318 6.3927 0.00000
319 6.4218 0.00000
320 6.4316 0.00000
321 6.5420 0.00000
322 6.5489 0.00000
323 6.5853 0.00000
324 6.6092 0.00000
325 6.6394 0.00000
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331 6.8097 0.00000
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333 6.8741 0.00000
334 6.8860 0.00000
335 6.9051 0.00000
336 6.9306 0.00000
337 6.9630 0.00000
338 7.0019 0.00000
339 7.0883 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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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 -0.000 -0.001 -0.004 -0.001 -0.002
26.804 37.408 -0.003 -0.001 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.076 -0.081 -0.007 -0.034
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0.200 -0.118 5.980 0.059 -0.119 -1.968 -0.015 0.046
0.015 -0.010 0.059 6.441 0.021 -0.015 -2.147 -0.009
0.076 -0.042 -0.119 0.021 5.977 0.046 -0.009 -1.965
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.004 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57452.31575 57434.48698-69030.77398 -50.06270 394.40085 -155.32919
Hartree 67411.51509 67134.41257-56758.91038 11.55292 436.16682 -101.07249
E(xc) -2610.38603 -2608.96860 -2610.43165 0.61269 -0.11823 -0.45558
Local ************************117887.00810 47.98314 -849.43510 221.46766
n-local -800.86175 -794.79087 -781.53493 -10.28812 -5.34370 1.55719
augment 335.33936 332.00642 329.70513 0.73484 1.78814 1.95386
Kinetic 10528.58389 10476.60248 10438.18095 10.02185 26.66193 27.59081
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.8137888 -24.6645380 -43.1595675 10.5546267 4.1207125 -4.2877406
in kB -15.7111990 -17.7644272 -31.0853175 7.6018816 2.9679087 -3.0882093
external PRESSURE = -21.5203145 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.109E+02 0.734E+02 -.418E+01 -.101E+02 -.732E+02 -.441E+00 -.732E+00 -.600E-01 -.172E-04 -.871E-04 -.276E-03
0.231E+01 0.778E+01 0.231E+03 -.247E+01 -.757E+01 -.231E+03 0.803E-01 -.261E+00 -.317E+00 -.299E-04 -.641E-04 0.156E-03
0.437E+02 0.561E+02 -.455E+03 -.435E+02 -.571E+02 0.455E+03 -.112E+00 0.102E+01 -.536E-01 0.718E-04 -.236E-03 0.337E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.716E-04 -.115E-04 0.189E-03
0.175E+02 -.356E+00 -.764E+02 -.147E+02 0.163E+01 0.771E+02 -.292E+01 -.775E+00 -.126E+01 -.863E-04 -.433E-04 -.457E-03
0.815E+01 0.276E+00 0.375E+03 -.797E+01 -.984E-01 -.375E+03 -.184E+00 -.168E+00 0.288E+00 -.620E-04 -.351E-04 0.371E-03
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0.167E+02 -.726E+02 -.470E+03 -.196E+02 0.705E+02 0.467E+03 0.324E+01 0.194E+01 0.328E+01 0.920E-04 0.327E-03 0.833E-03
0.319E+01 -.145E+02 0.509E+03 -.342E+01 0.171E+02 -.510E+03 0.228E+00 -.262E+01 0.161E+01 0.609E-04 0.238E-03 0.598E-04
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0.899E+02 -.467E+02 0.891E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.231E-03 -.337E-03 0.165E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.147E-04 0.671E-04 -.171E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.745E-05 -.364E-04 -.803E-05
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.942E-05 -.558E-04 -.254E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.177E-04 -.625E-05 0.240E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.804E-05 0.743E-04 -.935E-04
-.325E+02 0.387E+02 -.273E+02 0.381E+02 -.417E+02 0.229E+02 -.566E+01 0.303E+01 0.445E+01 -.202E-04 -.295E-04 0.249E-04
0.455E+02 0.547E+02 -.958E+02 -.514E+02 -.594E+02 0.924E+02 0.579E+01 0.466E+01 0.339E+01 -.267E-04 -.103E-03 0.399E-04
0.475E+02 -.750E+02 -.145E+03 -.523E+02 0.814E+02 0.145E+03 0.495E+01 -.653E+01 0.529E+00 -.863E-04 -.404E-04 0.125E-03
-.250E+02 0.749E+02 -.162E+03 0.275E+02 -.826E+02 0.163E+03 -.244E+01 0.775E+01 -.469E+00 0.407E-04 -.494E-04 0.251E-03
0.335E+02 -.467E+01 -.197E+03 -.380E+02 0.220E+01 0.204E+03 0.461E+01 0.243E+01 -.643E+01 -.120E-04 0.424E-04 0.324E-03
-.903E+02 -.109E+02 -.157E+03 0.981E+02 0.123E+02 0.158E+03 -.805E+01 -.113E+01 -.124E+01 -.775E-04 0.445E-04 0.119E-03
-.505E+02 0.224E+02 -.132E+03 0.560E+02 -.254E+02 0.134E+03 -.634E+01 0.365E+01 -.852E+00 -.178E-03 0.864E-04 0.126E-03
0.254E+02 -.313E+02 -.678E+02 -.264E+02 0.317E+02 0.605E+02 0.624E+00 -.282E+00 0.778E+01 -.708E-04 0.710E-04 0.307E-03
-----------------------------------------------------------------------------------------------
-.134E+03 -.459E+02 0.918E+02 0.508E-12 -.533E-13 0.428E-11 0.134E+03 0.459E+02 -.918E+02 -.846E-03 0.983E-03 0.232E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.012018 0.071093 0.070908
3.63426 1.19171 7.19257 -0.080080 -0.054630 -0.070912
2.94568 0.85560 14.25806 0.066469 -0.012489 0.018203
0.97123 3.85722 3.50329 -0.012227 -0.028404 -0.021304
0.90298 3.70573 10.83359 -0.092145 0.501303 -0.585723
3.41744 3.59745 5.35298 -0.004793 0.008220 -0.077266
3.35524 3.37761 12.56905 0.015190 -0.051653 -0.031210
1.24822 6.13428 8.94548 -0.104363 -0.233683 0.223005
3.69168 6.06675 7.18110 -0.034621 0.005579 0.037510
3.24140 5.75195 14.49692 0.331846 -0.136323 0.260596
1.09875 8.71490 3.43082 -0.002928 -0.011453 -0.036713
0.85291 8.51974 10.85694 0.355687 -0.134428 -0.030945
3.49687 8.47842 5.34982 -0.012865 -0.032880 -0.082614
3.36212 8.17056 12.63192 0.025386 -0.015519 0.025880
6.08082 1.67149 9.05690 0.015175 -0.053213 -0.214236
8.46497 0.94761 7.21716 0.075943 -0.025410 -0.107915
7.93435 1.18308 14.44728 -0.127749 -0.011852 0.040802
5.80672 3.57953 3.47663 0.042622 -0.016130 -0.009966
5.83939 4.12208 10.79654 -0.347701 0.848941 -0.252767
8.24510 3.37049 5.37307 0.016700 0.057475 -0.081126
8.15950 3.43695 12.55211 0.100340 0.010572 -0.005005
6.15272 6.59847 9.01979 -0.062642 -0.082696 0.113206
8.52731 5.87548 7.14392 0.061262 0.015911 0.021348
7.96765 6.39154 15.24371 0.213643 0.178545 -0.085580
5.87792 8.45681 3.45466 0.041128 -0.006348 -0.000670
5.74215 8.99612 10.84903 0.290463 -0.633247 0.531697
8.34349 8.26946 5.30158 -0.001101 0.011501 -0.104133
8.19031 8.34103 12.75561 0.064467 -0.020426 0.016522
9.40584 3.76666 15.24790 0.113210 0.031376 -0.042264
5.28962 2.10016 15.21653 -0.071000 -0.211564 -0.262823
5.61533 4.96573 16.38295 -0.870167 -0.029528 -1.256693
0.68906 0.15158 2.41805 -0.011191 -0.016582 0.018835
0.78567 0.28331 10.26951 -0.119818 0.004644 -0.067306
2.92915 2.34931 6.28508 0.005107 0.009503 0.032315
2.93488 1.81693 12.93293 -0.027268 0.014602 -0.027120
1.49618 2.62137 2.51760 0.004779 0.038008 0.009243
1.51343 2.69829 9.71899 -0.026003 -0.157423 -0.071495
4.06631 4.77389 6.27283 0.020771 -0.070756 -0.010128
3.48561 4.25685 13.93970 0.093180 -0.167970 -0.016013
4.52441 3.01355 4.30959 0.033148 -0.021501 0.010443
4.36128 3.65678 11.25752 -0.545971 -0.667190 1.272667
2.16173 4.24702 4.55125 -0.041625 0.021299 0.017350
1.92264 3.96515 12.03223 0.051549 -0.013422 -0.018220
2.59657 0.68791 8.34404 0.026445 -0.004865 -0.018634
1.47305 0.68925 14.93546 -0.027763 0.011526 -0.030605
0.12807 1.41329 7.87155 -0.037847 0.027635 -0.028660
8.73696 2.24362 15.42384 -0.054162 0.005116 0.031893
0.48642 5.07362 2.56712 -0.005157 -0.015985 0.022355
0.68239 5.13945 10.10047 -0.275897 0.170484 -0.471869
2.99592 7.23511 6.28094 -0.015187 0.049129 -0.007797
3.68922 6.69989 13.22789 0.269314 0.027720 0.181436
1.60715 7.43449 2.49554 0.003754 0.001722 0.020310
1.39514 7.58721 9.65202 -0.028168 0.134832 0.055664
4.10124 9.67208 6.28252 0.019999 -0.027880 0.021783
3.66252 9.20065 13.85371 -0.003417 0.005524 -0.018340
4.63566 7.89038 4.34491 0.013938 0.003271 0.030352
4.27747 8.48321 11.32740 0.115733 -0.041291 -0.038196
2.26703 9.11407 4.49902 -0.018489 0.024819 0.031068
1.81240 8.41863 12.17461 0.064449 -0.084332 -0.033403
2.69151 5.62938 8.39388 0.062306 0.023055 -0.068529
0.27148 6.26216 7.65740 -0.011085 0.065576 -0.076110
8.99928 5.23868 15.91956 -0.199110 0.037893 -0.030164
5.42859 9.62889 2.44543 0.010853 -0.012013 0.011853
5.59987 0.78541 10.34024 0.076051 -0.049265 0.236669
7.95691 1.90265 6.00586 -0.028142 0.025515 0.038259
7.64504 1.95271 13.02614 0.039769 0.030670 -0.006218
6.33020 2.31104 2.53359 -0.014413 0.024347 0.007403
6.41125 3.16724 9.60722 0.087813 -0.049595 0.198398
8.55761 4.33848 6.64003 -0.013060 -0.087319 -0.033041
8.98463 4.17200 13.72430 0.004004 0.010709 0.034425
9.49345 3.21236 4.35201 0.051101 -0.031075 0.000431
9.21417 3.18482 11.40914 1.022395 -0.322967 -1.696534
6.97112 3.95283 4.55476 -0.043962 0.013996 0.012864
6.86888 4.24507 12.05191 0.060056 0.000552 0.018151
7.38561 0.95345 8.42688 -0.090575 0.026066 0.080769
6.50925 0.94422 15.24552 -0.120490 0.236864 0.006609
4.94423 1.81539 7.91366 0.077072 0.017390 0.086666
3.82845 1.45312 15.51169 0.148183 0.054353 -0.033946
5.39188 4.76836 2.47371 -0.007586 -0.003016 -0.009546
5.71996 5.64559 10.25988 -0.186364 0.064967 -0.339191
8.04192 6.78240 5.88734 -0.033866 0.040616 0.003710
8.16000 6.99976 13.70979 0.098290 -0.020520 0.073241
6.37031 7.17392 2.51569 0.011908 0.018370 0.013112
6.31022 8.09821 9.62411 -0.005547 0.123217 -0.045802
8.65981 9.20799 6.59356 0.010786 -0.025712 0.019666
8.64025 9.53159 13.90588 0.043438 -0.007360 -0.023059
9.59077 8.13619 4.28109 0.062940 -0.027055 0.018000
9.11864 8.07752 11.38299 -0.773645 0.399385 1.680309
7.07350 8.86620 4.48648 -0.053477 0.039187 -0.001664
6.74469 8.83332 12.16282 0.062553 -0.008434 0.015299
7.55532 6.06459 8.42570 -0.020328 -0.007585 -0.003700
6.52581 5.63649 15.21520 0.516977 0.108005 -0.189594
5.06044 6.64361 7.82687 0.008589 0.021739 -0.045003
4.14659 5.72337 15.92293 0.517582 -0.280751 0.439125
5.49743 3.34999 16.21027 0.020889 -0.333066 -0.121176
5.27218 2.60148 13.63785 0.031856 -0.103906 0.053017
8.07840 7.58706 16.36851 -0.145846 -0.122590 -0.137489
1.18198 3.56841 15.77687 0.012661 -0.046264 -0.013195
1.71181 6.27070 14.73591 0.212639 0.079892 0.342368
6.34205 5.00500 17.85804 -0.768519 0.671318 0.163641
3.82173 6.53245 18.53807 1.165304 -0.586271 -0.336603
0.99677 1.09538 2.51430 0.003050 -0.016160 -0.012921
1.93781 2.90544 1.70088 0.007498 -0.015489 -0.004051
0.92650 5.96792 2.56807 0.009802 0.010468 -0.010844
2.03831 7.68318 1.66149 0.000456 -0.015781 0.004467
5.76374 0.82128 2.53251 0.003084 -0.015291 -0.027578
6.70644 2.57656 1.67841 -0.000066 -0.011782 0.003030
5.76637 5.69054 2.53888 0.013381 0.017696 -0.011046
6.75992 7.42664 1.66255 0.003691 -0.019495 0.004613
5.99543 2.20878 13.09922 -0.029815 -0.020713 -0.007922
0.79456 0.13328 14.50708 -0.062875 -0.035934 -0.011158
7.47966 8.35079 16.27520 0.090135 -0.088983 0.012836
1.45378 2.62803 15.81884 0.016240 0.007622 0.000830
1.18910 5.96797 15.49930 0.114193 -0.036835 0.142398
7.29953 5.14873 17.97259 -0.258299 0.242173 -0.214270
4.68645 6.03013 18.62000 -0.893617 0.633651 0.481360
3.76654 6.55776 17.55144 -0.418238 0.156652 0.409095
-----------------------------------------------------------------------------------
total drift: 0.082799 0.063692 0.015288
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4056889347 eV
energy without entropy= -846.4172848080 energy(sigma->0) = -846.40955423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.502 2.120
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.531 2.152
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.618 0.950 0.478 2.046
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.119
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.989 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.939 0.462 2.019
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.898 0.438 1.938
29 0.624 0.957 0.474 2.055
30 0.626 0.971 0.488 2.085
31 0.615 0.937 0.465 2.017
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 1.235 3.006 0.006 4.247
40 1.235 2.990 0.006 4.230
41 1.234 2.976 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.006 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.240 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 2.999 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.230
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.945 0.006 4.193
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 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.947 0.007 4.195
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.972 0.005 4.205
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.981 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.242 2.986 0.007 4.235
93 1.231 3.007 0.005 4.242
94 1.233 2.941 0.005 4.178
95 1.232 3.001 0.005 4.238
96 1.245 2.981 0.010 4.237
97 1.244 2.949 0.011 4.203
98 1.246 2.957 0.011 4.214
99 1.243 2.961 0.010 4.214
100 1.235 2.966 0.009 4.210
101 1.255 2.907 0.015 4.177
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.151 0.006 0.000 0.157
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.148 0.006 0.000 0.154
116 0.149 0.005 0.000 0.154
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.11 239.20 16.07 363.37
total amount of memory used by VASP MPI-rank0 426149. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12083. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1069.984
User time (sec): 883.727
System time (sec): 186.257
Elapsed time (sec): 1070.761
Maximum memory used (kb): 943032.
Average memory used (kb): N/A
Minor page faults: 296268
Major page faults: 0
Voluntary context switches: 23110