./iterations/neb0_image03_iter25_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 03:48:56
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 1.60 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 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 0.334 0.590 0.619- 39 1.62 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 1.63 55 1.63 59 1.64
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 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 1.64 82 1.65 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 1.71
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.543 0.216 0.649- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.578 0.508 0.698- 92 1.61 95 1.62 100 1.64 94 1.71
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.187 0.552- 3 1.64 7 1.66
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 0.595- 10 1.62 7 1.63
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.68
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.896 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 0.380 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 1.63
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.64
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.538 0.679- 29 1.67 24 1.69
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.57 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 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 1.62 3 1.65
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.838 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 1.71
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 0.671 0.578 0.650- 31 1.61 24 1.62
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.587 0.680- 10 1.69 31 1.71
95 0.563 0.344 0.692- 30 1.61 31 1.62
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.177 0.644 0.630- 114 0.97 10 1.63
100 0.649 0.515 0.762- 115 0.97 31 1.64
101 0.395 0.669 0.792- 116 0.98 117 1.01
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 0.081 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 0.613 0.662- 99 0.97
115 0.748 0.529 0.766- 100 0.97
116 0.481 0.619 0.795- 101 0.98
117 0.389 0.671 0.749- 101 1.01
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
0.302362920 0.087657390 0.608541760
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344469590 0.346665340 0.536598360
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.334105550 0.589764680 0.619193340
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.345194090 0.838152940 0.539276150
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813924810 0.121392810 0.616701870
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837570920 0.352763360 0.535768180
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.817754060 0.656221050 0.650535010
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840673410 0.856076740 0.544467290
0.965643890 0.386633180 0.650812760
0.542541630 0.215623790 0.649418970
0.577560090 0.508373550 0.698412960
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301222460 0.186503090 0.551989940
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357961400 0.436253800 0.595027300
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197416280 0.406881370 0.513600110
0.266469850 0.070596270 0.356161400
0.150923830 0.070873980 0.637451860
0.013143400 0.145037230 0.335993460
0.896421890 0.230383430 0.658392510
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.379562960 0.687872840 0.565025400
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375762700 0.944161560 0.591316960
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.186195080 0.863714230 0.519648680
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923309740 0.537963720 0.679498070
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784678000 0.200464630 0.556003160
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922002900 0.428300010 0.585874520
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705050340 0.435673670 0.514438640
0.757940430 0.097847130 0.359697430
0.667557360 0.097404630 0.650754090
0.507396410 0.186302410 0.337791170
0.393418710 0.149008180 0.662086650
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837822470 0.718284740 0.585339880
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886850200 0.978253830 0.593531400
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692321400 0.906538310 0.519182590
0.775356140 0.622372230 0.359647080
0.670746110 0.578447780 0.649530760
0.519321740 0.681792840 0.334086530
0.426413420 0.586564350 0.680043020
0.563340360 0.343681160 0.691693850
0.541175640 0.266688630 0.582261970
0.828810160 0.778297110 0.698543140
0.121320240 0.366013520 0.673339530
0.177380360 0.643683110 0.629669190
0.649034830 0.515207820 0.761914520
0.394627570 0.668887480 0.791594740
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
0.615239830 0.226720880 0.559138020
0.081247880 0.013651800 0.619188430
0.767917620 0.856857380 0.694743050
0.149214480 0.269632290 0.675165360
0.122087940 0.612503210 0.661614520
0.747517860 0.528965910 0.766193350
0.481284250 0.618991720 0.794834680
0.388744230 0.671135600 0.748757290
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
0.30236292 0.08765739 0.60854176
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34446959 0.34666534 0.53659836
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33410555 0.58976468 0.61919334
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34519409 0.83815294 0.53927615
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81392481 0.12139281 0.61670187
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83757092 0.35276336 0.53576818
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81775406 0.65622105 0.65053501
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84067341 0.85607674 0.54446729
0.96564389 0.38663318 0.65081276
0.54254163 0.21562379 0.64941897
0.57756009 0.50837355 0.69841296
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30122246 0.18650309 0.55198994
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35796140 0.43625380 0.59502730
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19741628 0.40688137 0.51360011
0.26646985 0.07059627 0.35616140
0.15092383 0.07087398 0.63745186
0.01314340 0.14503723 0.33599346
0.89642189 0.23038343 0.65839251
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37956296 0.68787284 0.56502540
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37576270 0.94416156 0.59131696
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18619508 0.86371423 0.51964868
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92330974 0.53796372 0.67949807
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78467800 0.20046463 0.55600316
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92200290 0.42830001 0.58587452
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70505034 0.43567367 0.51443864
0.75794043 0.09784713 0.35969743
0.66755736 0.09740463 0.65075409
0.50739641 0.18630241 0.33779117
0.39341871 0.14900818 0.66208665
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83782247 0.71828474 0.58533988
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88685020 0.97825383 0.59353140
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69232140 0.90653831 0.51918259
0.77535614 0.62237223 0.35964708
0.67074611 0.57844778 0.64953076
0.51932174 0.68179284 0.33408653
0.42641342 0.58656435 0.68004302
0.56334036 0.34368116 0.69169385
0.54117564 0.26668863 0.58226197
0.82881016 0.77829711 0.69854314
0.12132024 0.36601352 0.67333953
0.17738036 0.64368311 0.62966919
0.64903483 0.51520782 0.76191452
0.39462757 0.66888748 0.79159474
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
0.61523983 0.22672088 0.55913802
0.08124788 0.01365180 0.61918843
0.76791762 0.85685738 0.69474305
0.14921448 0.26963229 0.67516536
0.12208794 0.61250321 0.66161452
0.74751786 0.52896591 0.76619335
0.48128425 0.61899172 0.79483468
0.38874423 0.67113560 0.74875729
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94632105 0.85416166 14.25672162
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35662192 3.37801801 12.57125467
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.25563139 5.74685577 14.50626343
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.36368168 8.16723046 12.63398907
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93114380 1.18289039 14.44789407
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16155907 3.43743906 12.55180548
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.96845724 6.39442790 15.24052604
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19179072 8.34188570 12.75560544
9.40954307 3.76747743 15.24703308
5.28669926 2.10110721 15.21437982
5.62793034 4.95375455 16.36219533
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93520804 1.81734579 12.93184368
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48809043 4.25099663 13.94010918
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92368741 3.96478227 12.03245903
2.59656749 0.68791265 8.34403531
1.47065010 0.69061874 14.93401819
0.12807350 1.41328918 7.87154726
8.73502175 2.24492986 15.42460904
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.69858294 6.70285307 13.23723426
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66155199 9.20021237 13.85318452
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81434444 8.41630785 12.17416299
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99702557 5.24209064 15.91906334
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64615353 1.95339150 13.02586411
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98429130 4.17349235 13.72568077
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87023613 4.24534366 12.05210384
7.38561409 0.95345375 8.42687629
6.50489253 0.94914188 15.24565858
4.94423299 1.81539030 7.91366344
3.83359780 1.45198339 15.51115417
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.16401025 6.99919636 13.71315540
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64175214 9.53241836 13.90506371
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74620126 8.83359938 12.16324358
7.55531834 6.06459417 8.42569670
6.53596473 5.63658027 15.21699880
5.06043722 6.64360761 7.82687232
4.15510882 5.71567073 15.93183026
5.48936874 3.34893920 16.20478218
5.27338861 2.59869935 13.64104711
8.07619142 7.58397609 16.36524515
1.18218324 3.56655286 15.77478304
1.72845099 6.27225420 14.75168829
6.32440307 5.02034986 17.84988956
3.84537732 6.51785365 18.54522826
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
5.99509378 2.20924081 13.09930661
0.79170534 0.13302751 14.50614840
7.48283502 8.34949251 16.27621786
1.45399364 2.62738332 15.81755800
1.18966396 5.96842728 15.50009326
7.28405323 5.15441310 17.95013262
4.68978774 6.03165340 18.62113254
3.78804818 6.53976005 17.54164619
--------------------------------------------------------------------------------------------------------
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 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1353
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4232242E+04 (-0.2386343E+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 = 45873.03679393
-Hartree energ DENC = -75980.99733516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84509624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01212200
eigenvalues EBANDS = -1932.71435139
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.24224203 eV
energy without entropy = 4232.23012003 energy(sigma->0) = 4232.23820137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4660259E+04 (-0.4562114E+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 = 45873.03679393
-Hartree energ DENC = -75980.99733516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84509624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01560818
eigenvalues EBANDS = -6592.97709731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.01701771 eV
energy without entropy = -428.03262589 energy(sigma->0) = -428.02222044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146226E+03 (-0.5123744E+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 = 45873.03679393
-Hartree energ DENC = -75980.99733516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84509624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01164107
eigenvalues EBANDS = -7107.59572272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.63961023 eV
energy without entropy = -942.65125130 energy(sigma->0) = -942.64349058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1235329E+02 (-0.1230646E+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 = 45873.03679393
-Hartree energ DENC = -75980.99733516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84509624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162834
eigenvalues EBANDS = -7119.94900245
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.99290269 eV
energy without entropy = -955.00453103 energy(sigma->0) = -954.99677881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4072242E+00 (-0.4066617E+00)
number of electron 559.9999865 magnetization
augmentation part 51.8836235 magnetization
Broyden mixing:
rms(total) = 0.81211E+01 rms(broyden)= 0.81155E+01
rms(prec ) = 0.84330E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -75980.99733516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.84509624
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162678
eigenvalues EBANDS = -7120.35622514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.40012694 eV
energy without entropy = -955.41175372 energy(sigma->0) = -955.40400253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081025E+03 (-0.4710065E+02)
number of electron 559.9999888 magnetization
augmentation part 42.2350421 magnetization
Broyden mixing:
rms(total) = 0.37621E+01 rms(broyden)= 0.37598E+01
rms(prec ) = 0.37947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77284.89455033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.77854440
PAW double counting = 45884.82082949 -45488.16742107
entropy T*S EENTRO = 0.01159584
eigenvalues EBANDS = -5768.60056577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.29760250 eV
energy without entropy = -847.30919833 energy(sigma->0) = -847.30146777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4695920E+00 (-0.1432864E+01)
number of electron 559.9999889 magnetization
augmentation part 41.5594473 magnetization
Broyden mixing:
rms(total) = 0.14605E+01 rms(broyden)= 0.14603E+01
rms(prec ) = 0.14884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.2775 1.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77491.39524667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.85854217
PAW double counting = 65497.67772441 -65100.67948348
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5573.05510774
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.82801053 eV
energy without entropy = -846.83960640 energy(sigma->0) = -846.83187582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3311841E+00 (-0.9581324E-01)
number of electron 559.9999889 magnetization
augmentation part 41.7695768 magnetization
Broyden mixing:
rms(total) = 0.59432E+00 rms(broyden)= 0.59431E+00
rms(prec ) = 0.61152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0868 1.0868 2.5043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77587.70820988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.82215150
PAW double counting = 75503.24205082 -75106.29925647
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5480.31912316
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.49682639 eV
energy without entropy = -846.50842226 energy(sigma->0) = -846.50069168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4253826E-01 (-0.4107065E-01)
number of electron 559.9999890 magnetization
augmentation part 41.6960257 magnetization
Broyden mixing:
rms(total) = 0.85711E-01 rms(broyden)= 0.85665E-01
rms(prec ) = 0.96021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4970
2.5194 1.0367 1.0367 1.3953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77711.20523190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.72150102
PAW double counting = 83343.36085369 -82946.98783141
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5362.10914032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45428813 eV
energy without entropy = -846.46588399 energy(sigma->0) = -846.45815341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.6895443E-02 (-0.7478657E-02)
number of electron 559.9999889 magnetization
augmentation part 41.6532101 magnetization
Broyden mixing:
rms(total) = 0.60289E-01 rms(broyden)= 0.60260E-01
rms(prec ) = 0.68274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
2.5498 1.6470 1.0273 1.0273 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77733.61600088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25360758
PAW double counting = 82896.69262242 -82500.28437271
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5340.27260077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46118357 eV
energy without entropy = -846.47277943 energy(sigma->0) = -846.46504886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1430009E-03 (-0.6700586E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6660081 magnetization
Broyden mixing:
rms(total) = 0.34754E-01 rms(broyden)= 0.34751E-01
rms(prec ) = 0.43330E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.5136 2.2051 1.0291 1.0291 1.0028 1.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77743.90943156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35772968
PAW double counting = 82691.67117703 -82295.18490519
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5330.16117132
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46104057 eV
energy without entropy = -846.47263643 energy(sigma->0) = -846.46490586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1000460E-02 (-0.6802153E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6666252 magnetization
Broyden mixing:
rms(total) = 0.11872E-01 rms(broyden)= 0.11860E-01
rms(prec ) = 0.20979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4957
2.9325 2.5226 1.1417 1.1417 0.8948 0.9184 0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77760.49500948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49965768
PAW double counting = 82376.35729699 -81979.80575980
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5313.78378721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46204103 eV
energy without entropy = -846.47363689 energy(sigma->0) = -846.46590632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3186543E-02 (-0.4434582E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6715022 magnetization
Broyden mixing:
rms(total) = 0.13395E-01 rms(broyden)= 0.13389E-01
rms(prec ) = 0.17545E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
3.1138 2.5453 1.1441 1.1441 1.1460 1.1460 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77773.23970763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57237265
PAW double counting = 82265.81215232 -81869.21013872
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5301.16546698
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46522757 eV
energy without entropy = -846.47682344 energy(sigma->0) = -846.46909286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4020040E-02 (-0.3060194E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6717198 magnetization
Broyden mixing:
rms(total) = 0.93886E-02 rms(broyden)= 0.93798E-02
rms(prec ) = 0.12226E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
3.4061 2.4792 2.0425 1.1510 1.1510 0.8923 1.0327 1.0174 1.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77780.61493472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59687057
PAW double counting = 82313.80971973 -81917.20482080
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5293.82164319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46924761 eV
energy without entropy = -846.48084348 energy(sigma->0) = -846.47311290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4456337E-02 (-0.1119684E-03)
number of electron 559.9999889 magnetization
augmentation part 41.6690638 magnetization
Broyden mixing:
rms(total) = 0.35537E-02 rms(broyden)= 0.35477E-02
rms(prec ) = 0.55348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6942
4.6770 2.7440 2.4955 1.0957 1.0957 1.0720 1.0720 0.9038 0.9038 0.8830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77788.58540740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63375334
PAW double counting = 82404.50156279 -82007.90634336
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5285.88283010
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47370395 eV
energy without entropy = -846.48529982 energy(sigma->0) = -846.47756924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2397424E-02 (-0.4219175E-04)
number of electron 559.9999889 magnetization
augmentation part 41.6681661 magnetization
Broyden mixing:
rms(total) = 0.37788E-02 rms(broyden)= 0.37776E-02
rms(prec ) = 0.44705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7207
5.3073 2.8420 2.4745 1.0462 1.0462 1.2238 1.0339 1.0339 1.1302 0.8947
0.8947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77793.08788182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63818004
PAW double counting = 82428.03555135 -82031.44365421
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5281.38385753
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47610137 eV
energy without entropy = -846.48769724 energy(sigma->0) = -846.47996666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1103520E-02 (-0.2498990E-04)
number of electron 559.9999889 magnetization
augmentation part 41.6683655 magnetization
Broyden mixing:
rms(total) = 0.26039E-02 rms(broyden)= 0.26017E-02
rms(prec ) = 0.30607E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7097
5.6172 2.8383 2.4571 1.3510 1.2193 1.2193 1.0099 1.0099 1.0549 1.0549
0.8423 0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77794.37294690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63248799
PAW double counting = 82413.52267367 -82016.93150298
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5280.09347746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47720489 eV
energy without entropy = -846.48880076 energy(sigma->0) = -846.48107018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2499
total energy-change (2. order) :-0.6622072E-03 (-0.3315412E-05)
number of electron 559.9999889 magnetization
augmentation part 41.6685712 magnetization
Broyden mixing:
rms(total) = 0.14141E-02 rms(broyden)= 0.14138E-02
rms(prec ) = 0.17862E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8503
6.7343 3.1346 2.4966 2.4966 0.9724 0.9724 1.1862 1.1862 1.0452 1.0452
0.8859 0.9493 0.9493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77795.03073918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63016955
PAW double counting = 82402.78892434 -82006.19822134
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5279.43356126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47786710 eV
energy without entropy = -846.48946297 energy(sigma->0) = -846.48173239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.5733458E-03 (-0.4234049E-05)
number of electron 559.9999889 magnetization
augmentation part 41.6689133 magnetization
Broyden mixing:
rms(total) = 0.69135E-03 rms(broyden)= 0.69050E-03
rms(prec ) = 0.84852E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8450
7.0803 3.3807 2.5739 2.5002 0.9902 0.9902 1.2004 1.2004 1.0152 1.0152
0.8594 0.8594 1.0824 1.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77795.76924842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62785333
PAW double counting = 82396.06218551 -81999.47211350
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5278.69267816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47844045 eV
energy without entropy = -846.49003631 energy(sigma->0) = -846.48230574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.1005864E-03 (-0.2801865E-05)
number of electron 559.9999889 magnetization
augmentation part 41.6686710 magnetization
Broyden mixing:
rms(total) = 0.62604E-03 rms(broyden)= 0.62503E-03
rms(prec ) = 0.70886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8105
7.3168 3.5017 2.8041 2.4800 1.2544 1.2544 0.9872 0.9872 1.1965 0.9114
0.9114 1.0159 1.0159 0.8326 0.6882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77795.91464478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62992427
PAW double counting = 82397.26542109 -82000.67541547
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5278.54938694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47854103 eV
energy without entropy = -846.49013690 energy(sigma->0) = -846.48240632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4489742E-04 (-0.3488984E-06)
number of electron 559.9999889 magnetization
augmentation part 41.6687757 magnetization
Broyden mixing:
rms(total) = 0.53834E-03 rms(broyden)= 0.53830E-03
rms(prec ) = 0.58815E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8319
7.4951 3.7841 2.8282 2.4576 1.7267 0.9680 0.9680 1.1992 1.1992 0.9982
0.9982 1.0582 1.0582 0.8562 0.8575 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77795.97234551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63018995
PAW double counting = 82396.82929476 -82000.23817286
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5278.49311307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47858593 eV
energy without entropy = -846.49018180 energy(sigma->0) = -846.48245122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2407486E-04 (-0.2255661E-06)
number of electron 559.9999889 magnetization
augmentation part 41.6688252 magnetization
Broyden mixing:
rms(total) = 0.25320E-03 rms(broyden)= 0.25310E-03
rms(prec ) = 0.28688E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.7909 4.5850 2.9219 2.5023 2.1787 0.9853 0.9853 1.2271 1.2271 1.0551
1.0551 1.0466 1.0278 0.8448 0.8448 0.9589 0.9589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77796.02207371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63058050
PAW double counting = 82398.98303100 -82002.39127755
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5278.44443105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47861001 eV
energy without entropy = -846.49020587 energy(sigma->0) = -846.48247529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.8947231E-05 (-0.1651033E-06)
number of electron 559.9999889 magnetization
augmentation part 41.6688252 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45873.03679393
-Hartree energ DENC = -77796.07520701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63144678
PAW double counting = 82399.57338110 -82002.98146222
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5278.39233839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47861895 eV
energy without entropy = -846.49021482 energy(sigma->0) = -846.48248424
--------------------------------------------------------------------------------------------------------
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 -90.3069 2 -90.2989 3 -90.2336 4 -89.9499 5 -90.0735
6 -90.2189 7 -90.3999 8 -90.1924 9 -90.2439 10 -90.2826
11 -89.9221 12 -90.4427 13 -90.2065 14 -90.3328 15 -90.4559
16 -90.2809 17 -91.2138 18 -89.9632 19 -90.3973 20 -90.1908
21 -90.4934 22 -90.2469 23 -90.1755 24 -90.7370 25 -89.9421
26 -90.5805 27 -90.1848 28 -91.2436 29 -90.8386 30 -90.6394
31 -90.8137 32 -75.4362 33 -76.3109 34 -76.1502 35 -76.0093
36 -76.4500 37 -76.1232 38 -76.1436 39 -75.8979 40 -76.0576
41 -76.2374 42 -76.0668 43 -75.7190 44 -76.1945 45 -76.3215
46 -76.1962 47 -76.7757 48 -75.4647 49 -75.9906 50 -76.1033
51 -76.1348 52 -76.4174 53 -76.2268 54 -76.1582 55 -76.2045
56 -76.0454 57 -76.3249 58 -76.0465 59 -76.3568 60 -76.1255
61 -76.0788 62 -76.5928 63 -75.4647 64 -76.5056 65 -76.1325
66 -76.9487 67 -76.5014 68 -76.4350 69 -76.1180 70 -76.6357
71 -76.0690 72 -76.3875 73 -76.0531 74 -76.5748 75 -76.2739
76 -76.7682 77 -76.2892 78 -76.3448 79 -75.4896 80 -76.1164
81 -76.0892 82 -76.5765 83 -76.4835 84 -76.2496 85 -76.1599
86 -76.9721 87 -76.0449 88 -76.5606 89 -76.0353 90 -76.5176
91 -76.1840 92 -76.4837 93 -76.1921 94 -76.2159 95 -76.6366
96 -76.4991 97 -76.3771 98 -76.3851 99 -76.0255 100 -76.5842
101 -74.7151 102 -38.9239 103 -40.6587 104 -38.9596 105 -40.6118
106 -38.9369 107 -40.7054 108 -38.9647 109 -40.6844 110 -40.4561
111 -40.3331 112 -40.6137 113 -40.2628 114 -40.1308 115 -40.8000
116 -38.7806 117 -38.3567
E-fermi : -1.2349 XC(G=0): -6.1456 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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258 -3.1302 2.00000
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262 -3.0554 2.00000
263 -3.0310 2.00000
264 -3.0047 2.00000
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266 -2.9642 2.00000
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270 -2.8424 2.00000
271 -2.8050 2.00000
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274 -2.6707 2.00000
275 -2.6481 2.00000
276 -2.5571 2.00000
277 -2.4991 2.00000
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279 -2.4219 2.00000
280 -1.4034 2.00016
281 2.4764 -0.00000
282 3.1329 -0.00000
283 3.5733 -0.00000
284 3.8186 -0.00000
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286 4.4685 0.00000
287 4.5003 0.00000
288 4.5297 0.00000
289 4.5666 0.00000
290 4.7777 0.00000
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294 5.1906 0.00000
295 5.2340 0.00000
296 5.2918 0.00000
297 5.3254 0.00000
298 5.3747 0.00000
299 5.4313 0.00000
300 5.4757 0.00000
301 5.5898 0.00000
302 5.6231 0.00000
303 5.6926 0.00000
304 5.7183 0.00000
305 5.8264 0.00000
306 5.8660 0.00000
307 5.9191 0.00000
308 6.0083 0.00000
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310 6.0987 0.00000
311 6.1962 0.00000
312 6.2209 0.00000
313 6.2301 0.00000
314 6.2388 0.00000
315 6.3170 0.00000
316 6.3549 0.00000
317 6.3607 0.00000
318 6.4032 0.00000
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321 6.5336 0.00000
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323 6.5868 0.00000
324 6.6037 0.00000
325 6.6263 0.00000
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335 6.9048 0.00000
336 6.9251 0.00000
337 6.9551 0.00000
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339 7.0651 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
19.210 26.806 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
26.806 37.412 -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 -0.033
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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 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 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 57459.53675 57438.29322-69024.98177 -48.86530 402.74704 -163.26639
Hartree 67410.24034 67129.14730-56743.20577 10.89204 442.97005 -103.87040
E(xc) -2610.67472 -2609.26560 -2610.74613 0.60626 -0.11147 -0.46892
Local ************************117863.92811 47.49254 -864.45456 231.23657
n-local -801.13104 -794.65968 -781.06486 -9.86899 -5.30243 1.36256
augment 335.34904 332.02207 329.76716 0.68857 1.76967 2.02905
Kinetic 10529.82336 10477.64384 10439.93460 9.11460 26.46089 28.78866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.8162371 -23.2988573 -42.7714550 10.0597199 4.0791950 -4.1888579
in kB -14.2724790 -16.7808071 -30.8057827 7.2454291 2.9380061 -3.0169898
external PRESSURE = -20.6196896 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
-----------------------------------------------------------------------------------------------
0.462E+01 0.109E+02 0.733E+02 -.417E+01 -.101E+02 -.732E+02 -.442E+00 -.736E+00 -.517E-01 -.202E-04 -.900E-04 -.275E-03
0.232E+01 0.778E+01 0.231E+03 -.248E+01 -.758E+01 -.231E+03 0.806E-01 -.261E+00 -.311E+00 -.251E-04 -.589E-04 0.155E-03
0.444E+02 0.560E+02 -.456E+03 -.442E+02 -.571E+02 0.456E+03 -.177E+00 0.116E+01 0.137E+00 0.811E-04 -.230E-03 0.362E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 0.407E-04 0.613E-05 0.179E-03
0.174E+02 -.583E+00 -.766E+02 -.145E+02 0.185E+01 0.773E+02 -.289E+01 -.765E+00 -.121E+01 -.779E-04 -.297E-04 -.441E-03
0.816E+01 0.272E+00 0.375E+03 -.798E+01 -.949E-01 -.375E+03 -.184E+00 -.169E+00 0.293E+00 -.528E-04 -.409E-04 0.375E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.281E-05 -.626E-04 -.150E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.146E-04 -.470E-04 -.457E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.229E-04 -.221E-04 0.164E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.125E-04 0.768E-04 -.114E-03
-.326E+02 0.385E+02 -.268E+02 0.382E+02 -.416E+02 0.223E+02 -.566E+01 0.301E+01 0.450E+01 -.955E-05 -.336E-04 0.159E-04
0.453E+02 0.547E+02 -.959E+02 -.511E+02 -.594E+02 0.925E+02 0.577E+01 0.465E+01 0.337E+01 -.162E-04 -.977E-04 0.432E-04
0.472E+02 -.757E+02 -.146E+03 -.521E+02 0.823E+02 0.145E+03 0.496E+01 -.661E+01 0.499E+00 -.908E-04 -.441E-04 0.129E-03
-.250E+02 0.750E+02 -.162E+03 0.275E+02 -.828E+02 0.163E+03 -.245E+01 0.778E+01 -.478E+00 0.425E-04 -.300E-04 0.250E-03
0.350E+02 -.442E+01 -.196E+03 -.397E+02 0.188E+01 0.203E+03 0.480E+01 0.246E+01 -.638E+01 -.550E-05 0.442E-04 0.314E-03
-.908E+02 -.102E+02 -.157E+03 0.987E+02 0.115E+02 0.158E+03 -.810E+01 -.107E+01 -.112E+01 -.539E-04 0.514E-04 0.134E-03
-.529E+02 0.233E+02 -.133E+03 0.600E+02 -.273E+02 0.134E+03 -.700E+01 0.400E+01 -.864E+00 -.191E-03 0.937E-04 0.142E-03
0.258E+02 -.315E+02 -.705E+02 -.268E+02 0.319E+02 0.643E+02 0.605E+00 -.243E+00 0.730E+01 -.702E-04 0.692E-04 0.328E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.436E+02 0.938E+02 0.782E-13 0.369E-12 -.445E-11 0.136E+03 0.437E+02 -.938E+02 -.908E-03 0.128E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.015526 0.072943 0.061476
3.63426 1.19171 7.19257 -0.080861 -0.055120 -0.079262
2.94632 0.85416 14.25672 0.015355 0.043483 0.087113
0.97123 3.85722 3.50329 -0.011921 -0.027989 -0.030169
0.90298 3.70573 10.83359 -0.051728 0.505330 -0.571521
3.41744 3.59745 5.35298 -0.005003 0.008321 -0.086111
3.35662 3.37802 12.57125 -0.027412 -0.122470 -0.188252
1.24822 6.13428 8.94548 -0.102320 -0.231714 0.213722
3.69168 6.06675 7.18110 -0.035643 0.005180 0.028689
3.25563 5.74686 14.50626 0.164514 -0.053475 0.203348
1.09875 8.71490 3.43082 -0.002445 -0.011714 -0.045606
0.85291 8.51974 10.85694 0.393570 -0.141800 -0.023228
3.49687 8.47842 5.34982 -0.012938 -0.032686 -0.091500
3.36368 8.16723 12.63399 0.021491 0.027607 -0.018729
6.08082 1.67149 9.05690 0.015019 -0.053977 -0.222894
8.46497 0.94761 7.21716 0.075320 -0.026431 -0.117283
7.93114 1.18289 14.44789 -0.076113 0.038191 0.053553
5.80672 3.57953 3.47663 0.042680 -0.015663 -0.019254
5.83939 4.12208 10.79654 -0.327440 0.848446 -0.242703
8.24510 3.37049 5.37307 0.016594 0.058393 -0.090409
8.16156 3.43744 12.55181 0.056402 0.014551 0.051678
6.15272 6.59847 9.01979 -0.062546 -0.083264 0.103317
8.52731 5.87548 7.14392 0.060971 0.014788 0.011934
7.96846 6.39443 15.24053 0.421179 0.148393 0.001465
5.87792 8.45681 3.45466 0.041251 -0.006763 -0.009918
5.74215 8.99612 10.84903 0.294617 -0.636971 0.540149
8.34349 8.26946 5.30158 -0.001121 0.012371 -0.113476
8.19179 8.34189 12.75561 0.057094 -0.058552 0.047365
9.40954 3.76748 15.24703 -0.048095 0.073837 0.001821
5.28670 2.10111 15.21438 0.019563 -0.327963 -0.253223
5.62793 4.95375 16.36220 -1.164375 0.219077 -0.713988
0.68906 0.15158 2.41805 -0.011031 -0.017430 0.022219
0.78567 0.28331 10.26951 -0.121674 -0.002338 -0.056232
2.92915 2.34931 6.28508 0.005409 0.007386 0.036797
2.93521 1.81735 12.93184 -0.016649 -0.017370 0.005222
1.49618 2.62137 2.51760 0.004482 0.039014 0.012594
1.51343 2.69829 9.71899 -0.029549 -0.155949 -0.068328
4.06631 4.77389 6.27283 0.021199 -0.068385 -0.005471
3.48809 4.25100 13.94011 0.111508 0.004962 0.119009
4.52441 3.01355 4.30959 0.031108 -0.021672 0.015153
4.36128 3.65678 11.25752 -0.537915 -0.665771 1.296373
2.16173 4.24702 4.55125 -0.039280 0.021065 0.022059
1.92369 3.96478 12.03246 0.040746 -0.008873 -0.022793
2.59657 0.68791 8.34404 0.023922 -0.004851 -0.014254
1.47065 0.69062 14.93402 0.027994 0.002103 -0.067599
0.12807 1.41329 7.87155 -0.035776 0.027510 -0.023659
8.73502 2.24493 15.42461 -0.056431 0.008127 0.008088
0.48642 5.07362 2.56712 -0.004987 -0.017146 0.025969
0.68239 5.13945 10.10047 -0.277778 0.166402 -0.464502
2.99592 7.23511 6.28094 -0.014863 0.046895 -0.003194
3.69858 6.70285 13.23723 0.266904 -0.095755 0.228647
1.60715 7.43449 2.49554 0.003341 0.003002 0.023848
1.39514 7.58721 9.65202 -0.032291 0.135395 0.055718
4.10124 9.67208 6.28252 0.020302 -0.025635 0.026317
3.66155 9.20021 13.85318 0.015542 0.007067 -0.007119
4.63566 7.89038 4.34491 0.011866 0.003189 0.035145
4.27747 8.48321 11.32740 0.109597 -0.057678 -0.006590
2.26703 9.11407 4.49902 -0.016199 0.024691 0.035848
1.81434 8.41631 12.17416 0.050495 -0.099810 -0.039067
2.69151 5.62938 8.39388 0.060244 0.022918 -0.064003
0.27148 6.26216 7.65740 -0.009404 0.065342 -0.071625
8.99703 5.24209 15.91906 -0.098608 -0.082081 -0.056792
5.42859 9.62889 2.44543 0.011092 -0.012839 0.015467
5.59987 0.78541 10.34024 0.077441 -0.052853 0.243022
7.95691 1.90265 6.00586 -0.027681 0.023320 0.043033
7.64615 1.95339 13.02586 0.030425 0.021674 0.001381
6.33020 2.31104 2.53359 -0.014587 0.025309 0.010748
6.41125 3.16724 9.60722 0.088152 -0.047075 0.202702
8.55761 4.33848 6.64003 -0.012662 -0.085100 -0.028304
8.98429 4.17349 13.72568 0.006624 0.004188 -0.023482
9.49345 3.21236 4.35201 0.048836 -0.031718 0.005167
9.21417 3.18482 11.40914 1.063051 -0.325864 -1.727388
6.97112 3.95283 4.55476 -0.041398 0.013691 0.017849
6.87024 4.24534 12.05210 0.039012 0.000627 0.005165
7.38561 0.95345 8.42688 -0.092363 0.026598 0.085507
6.50489 0.94914 15.24566 -0.005895 0.148903 -0.002728
4.94423 1.81539 7.91366 0.079882 0.017812 0.091553
3.83360 1.45198 15.51115 -0.094658 -0.043306 -0.071212
5.39188 4.76836 2.47371 -0.007319 -0.004300 -0.005584
5.71996 5.64559 10.25988 -0.186323 0.063051 -0.333181
8.04192 6.78240 5.88734 -0.033473 0.038473 0.008566
8.16401 6.99920 13.71316 0.102200 0.098006 -0.124210
6.37031 7.17392 2.51569 0.011734 0.019746 0.016765
6.31022 8.09821 9.62411 -0.003215 0.125710 -0.040141
8.65981 9.20799 6.59356 0.011123 -0.023471 0.024597
8.64175 9.53242 13.90506 0.010165 0.008444 -0.000955
9.59077 8.13619 4.28109 0.060588 -0.027576 0.022793
9.11864 8.07752 11.38299 -0.763921 0.395889 1.682539
7.07350 8.86620 4.48648 -0.050966 0.039036 0.003227
6.74620 8.83360 12.16324 0.042275 -0.012154 0.005528
7.55532 6.06459 8.42570 -0.022533 -0.006858 0.001574
6.53596 5.63658 15.21700 0.439336 0.069093 -0.489825
5.06044 6.64361 7.82687 0.011570 0.022177 -0.039785
4.15511 5.71567 15.93183 0.518479 -0.282995 0.260587
5.48937 3.34894 16.20478 0.107513 -0.456568 -0.095095
5.27339 2.59870 13.64105 0.009460 -0.027166 -0.115446
8.07619 7.58398 16.36525 -0.084935 -0.092900 -0.057912
1.18218 3.56655 15.77478 0.081367 0.003870 0.008289
1.72845 6.27225 14.75169 0.273908 0.106489 0.190802
6.32440 5.02035 17.84989 -0.666209 0.610277 0.106868
3.84538 6.51785 18.54523 0.155963 -0.002334 -1.130995
0.99677 1.09538 2.51430 0.003180 -0.015902 -0.013671
1.93781 2.90544 1.70088 0.007581 -0.015476 -0.005328
0.92650 5.96792 2.56807 0.010044 0.010816 -0.011780
2.03831 7.68318 1.66149 0.000600 -0.016086 0.003047
5.76374 0.82128 2.53251 0.003176 -0.015067 -0.028352
6.70644 2.57656 1.67841 -0.000109 -0.011758 0.001779
5.76637 5.69054 2.53888 0.013484 0.017968 -0.012054
6.75992 7.42664 1.66255 0.003588 -0.019782 0.003110
5.99509 2.20924 13.09931 -0.003590 -0.032962 -0.013748
0.79171 0.13303 14.50615 -0.026916 -0.009670 0.006011
7.48284 8.34949 16.27622 0.028091 -0.011465 0.012635
1.45399 2.62738 15.81756 0.026537 -0.044593 0.005153
1.18966 5.96843 15.50009 0.086272 -0.081383 0.242539
7.28405 5.15441 17.95013 -0.192982 0.224856 -0.143851
4.68979 6.03165 18.62113 0.063464 0.075105 0.597278
3.78805 6.53976 17.54165 -0.397886 0.149409 1.103864
-----------------------------------------------------------------------------------
total drift: 0.072767 0.063558 0.000570
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4786189527 eV
energy without entropy= -846.4902148196 energy(sigma->0) = -846.48248424
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.500 2.115
4 0.627 0.982 0.503 2.113
5 0.624 0.997 0.530 2.151
6 0.619 0.975 0.509 2.103
7 0.605 0.926 0.473 2.004
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.949 0.476 2.042
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.474 2.044
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.620 0.947 0.470 2.038
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 0.898 0.437 1.936
29 0.624 0.957 0.474 2.055
30 0.628 0.980 0.498 2.106
31 0.618 0.952 0.478 2.048
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 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 3.007 0.006 4.248
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 4.249
44 1.235 2.991 0.006 4.232
45 1.240 2.969 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 1.234 2.987 0.006 4.226
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 2.989 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 2.998 0.005 4.236
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.944 0.006 4.192
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.997 0.007 4.244
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 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.949 0.007 4.197
77 1.231 3.005 0.005 4.241
78 1.244 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.204
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.242 2.996 0.007 4.244
93 1.231 3.007 0.005 4.242
94 1.234 2.942 0.005 4.181
95 1.233 3.007 0.005 4.245
96 1.245 2.985 0.010 4.240
97 1.244 2.952 0.011 4.207
98 1.246 2.959 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.236 2.966 0.010 4.212
101 1.255 2.914 0.015 4.184
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 0.151 0.006 0.000 0.158
115 0.149 0.006 0.000 0.155
116 0.156 0.006 0.000 0.162
117 0.147 0.005 0.000 0.153
--------------------------------------------------
tot 108.11 239.26 16.10 363.47
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. 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): 1048.651
User time (sec): 861.299
System time (sec): 187.352
Elapsed time (sec): 1049.824
Maximum memory used (kb): 943696.
Average memory used (kb): N/A
Minor page faults: 297627
Major page faults: 0
Voluntary context switches: 23265