./iterations/neb0_image03_iter14_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.06.30 23:57:34
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.329 0.591 0.618- 39 1.62 99 1.64 51 1.64 94 1.70
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.838 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.818 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.841 0.855 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.215 0.649- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.571 0.511 0.699- 92 1.64 95 1.65 100 1.69 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 0.186 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 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.152 0.070 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.922 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.435 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.837 0.718 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.650- 24 1.63 31 1.64
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.422 0.591 0.679- 10 1.70 31 1.71
95 0.567 0.342 0.692- 30 1.62 31 1.65
96 0.541 0.267 0.582- 110 0.98 30 1.65
97 0.828 0.778 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.63
99 0.171 0.644 0.628- 114 0.97 10 1.64
100 0.651 0.514 0.763- 115 0.98 31 1.69
101 0.396 0.669 0.790- 116 0.93 117 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 0.226 0.559- 96 0.98
111 0.082 0.013 0.619- 45 0.98
112 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.123 0.612 0.662- 99 0.97
115 0.750 0.529 0.770- 100 0.98
116 0.476 0.622 0.799- 101 0.93
117 0.368 0.684 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
0.302781710 0.088155630 0.608816820
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344144750 0.346151670 0.536218960
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.329346910 0.590957820 0.617873320
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344814580 0.839278440 0.539019870
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814171830 0.121318970 0.616715390
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837554200 0.352685860 0.535852720
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818328510 0.656173140 0.650759250
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840551950 0.855432740 0.544577130
0.964946360 0.386549210 0.650896410
0.543405240 0.214680720 0.649092360
0.570685380 0.510721710 0.698628530
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.300670590 0.186481230 0.552128560
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357887710 0.437225010 0.594862540
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197462060 0.406927390 0.513469130
0.266469850 0.070596270 0.356161400
0.151744430 0.070236750 0.637596430
0.013143400 0.145037230 0.335993460
0.896903180 0.229730110 0.658365390
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.377996490 0.687243140 0.563865590
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.376157980 0.944449650 0.591356100
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185928960 0.863895580 0.519574470
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.922211710 0.536904100 0.679306450
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784555150 0.200410010 0.556057440
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922328930 0.427699370 0.585811020
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705005140 0.435499990 0.514455150
0.757940430 0.097847130 0.359697430
0.668168980 0.097651190 0.650755540
0.507396410 0.186302410 0.337791170
0.392925830 0.150312290 0.662050920
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.837043020 0.718140840 0.585130740
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886603800 0.977845840 0.593603960
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692255490 0.906320910 0.519148990
0.775356140 0.622372230 0.359647080
0.670022910 0.578959250 0.649615540
0.519321740 0.681792840 0.334086530
0.421604680 0.590879960 0.679294550
0.567439830 0.341918380 0.692334250
0.540840140 0.266660370 0.581965970
0.828422540 0.778390420 0.698575230
0.121199150 0.366474000 0.673676440
0.171060950 0.643832860 0.628073330
0.651139470 0.514294170 0.762583200
0.396352540 0.668738220 0.789557090
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
0.615026690 0.226249350 0.559069030
0.081912900 0.013360290 0.619328810
0.767293340 0.856516230 0.694563140
0.149268160 0.270039600 0.675437460
0.123124900 0.611857620 0.662067660
0.749627560 0.528588490 0.769789390
0.476003810 0.622193270 0.799375720
0.367647220 0.684368090 0.748663500
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
0.30278171 0.08815563 0.60881682
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34414475 0.34615167 0.53621896
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.32934691 0.59095782 0.61787332
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34481458 0.83927844 0.53901987
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81417183 0.12131897 0.61671539
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83755420 0.35268586 0.53585272
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81832851 0.65617314 0.65075925
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84055195 0.85543274 0.54457713
0.96494636 0.38654921 0.65089641
0.54340524 0.21468072 0.64909236
0.57068538 0.51072171 0.69862853
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30067059 0.18648123 0.55212856
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35788771 0.43722501 0.59486254
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19746206 0.40692739 0.51346913
0.26646985 0.07059627 0.35616140
0.15174443 0.07023675 0.63759643
0.01314340 0.14503723 0.33599346
0.89690318 0.22973011 0.65836539
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37799649 0.68724314 0.56386559
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37615798 0.94444965 0.59135610
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18592896 0.86389558 0.51957447
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92221171 0.53690410 0.67930645
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78455515 0.20041001 0.55605744
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92232893 0.42769937 0.58581102
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70500514 0.43549999 0.51445515
0.75794043 0.09784713 0.35969743
0.66816898 0.09765119 0.65075554
0.50739641 0.18630241 0.33779117
0.39292583 0.15031229 0.66205092
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83704302 0.71814084 0.58513074
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88660380 0.97784584 0.59360396
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69225549 0.90632091 0.51914899
0.77535614 0.62237223 0.35964708
0.67002291 0.57895925 0.64961554
0.51932174 0.68179284 0.33408653
0.42160468 0.59087996 0.67929455
0.56743983 0.34191838 0.69233425
0.54084014 0.26666037 0.58196597
0.82842254 0.77839042 0.69857523
0.12119915 0.36647400 0.67367644
0.17106095 0.64383286 0.62807333
0.65113947 0.51429417 0.76258320
0.39635254 0.66873822 0.78955709
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
0.61502669 0.22624935 0.55906903
0.08191290 0.01336029 0.61932881
0.76729334 0.85651623 0.69456314
0.14926816 0.27003960 0.67543746
0.12312490 0.61185762 0.66206766
0.74962756 0.52858849 0.76978939
0.47600381 0.62219327 0.79937572
0.36764722 0.68436809 0.74866350
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.95040187 0.85901667 14.26316564
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35345657 3.37301264 12.56236620
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.20926168 5.75848210 14.47533842
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35998361 8.17819769 12.62798503
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93355085 1.18217087 14.44821081
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16139614 3.43668388 12.55378605
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97405487 6.39396105 15.24577947
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19060718 8.33561036 12.75817874
9.40274611 3.76665920 15.24899281
5.29511455 2.09191763 15.20672810
5.56094096 4.97663577 16.36724564
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.92983044 1.81713278 12.93509122
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48737237 4.26046041 13.93624923
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92413350 3.96523070 12.02939047
2.59656749 0.68791265 8.34403531
1.47864628 0.68440937 14.93740513
0.12807350 1.41328918 7.87154726
8.73971159 2.23856371 15.42397368
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68331876 6.69671707 13.21006261
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66540373 9.20301961 13.85410148
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81175128 8.41807498 12.17242442
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.98632601 5.23176536 15.91457413
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64495644 1.95285927 13.02713577
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98746824 4.16763953 13.72419312
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86979569 4.24365126 12.05249063
7.38561409 0.95345375 8.42687629
6.51085236 0.95154444 15.24569255
4.94423299 1.81539030 7.91366344
3.82879502 1.46469105 15.51031710
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15641504 6.99779415 13.70825573
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63935114 9.52844278 13.90676362
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74555902 8.83148097 12.16245641
7.55531834 6.06459417 8.42569670
6.52891764 5.64156420 15.21898499
5.06043722 6.64360761 7.82687232
4.10825092 5.75772341 15.91429534
5.52931528 3.33176211 16.21978526
5.27011939 2.59842398 13.63411252
8.07241432 7.58488534 16.36599694
1.18100330 3.57103993 15.78267606
1.66687264 6.27371341 14.71430099
6.34491136 5.01144697 17.86555518
3.86218598 6.51639921 18.49749085
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
5.99301688 2.20464607 13.09769033
0.79818551 0.13018694 14.50943718
7.47675184 8.34616823 16.27200298
1.45451672 2.63135228 15.82393267
1.19976843 5.96213644 15.51070928
7.30461083 5.15073539 18.03437950
4.63833345 6.06285032 18.72751857
3.58247216 6.66870167 17.53944891
--------------------------------------------------------------------------------------------------------
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 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1354
Maximum index for augmentation-charges 1361 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4228648E+04 (-0.2386020E+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 = 45886.91091368
-Hartree energ DENC = -75999.15195818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54506817
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00929050
eigenvalues EBANDS = -1931.72546103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.64776955 eV
energy without entropy = 4228.63847905 energy(sigma->0) = 4228.64467272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4657259E+04 (-0.4559946E+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 = 45886.91091368
-Hartree energ DENC = -75999.15195818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54506817
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01526889
eigenvalues EBANDS = -6588.99083893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.61162996 eV
energy without entropy = -428.62689885 energy(sigma->0) = -428.61671959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138691E+03 (-0.5116195E+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 = 45886.91091368
-Hartree energ DENC = -75999.15195818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54506817
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02397691
eigenvalues EBANDS = -7102.86861951
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.48070251 eV
energy without entropy = -942.50467943 energy(sigma->0) = -942.48869482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231823E+02 (-0.1227128E+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 = 45886.91091368
-Hartree energ DENC = -75999.15195818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54506817
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02359611
eigenvalues EBANDS = -7115.18646590
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.79892971 eV
energy without entropy = -954.82252582 energy(sigma->0) = -954.80679508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4064178E+00 (-0.4058723E+00)
number of electron 559.9999585 magnetization
augmentation part 51.9063448 magnetization
Broyden mixing:
rms(total) = 0.81133E+01 rms(broyden)= 0.81076E+01
rms(prec ) = 0.84260E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -75999.15195818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.54506817
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02330954
eigenvalues EBANDS = -7115.59259714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20534752 eV
energy without entropy = -955.22865706 energy(sigma->0) = -955.21311737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1083139E+03 (-0.4720973E+02)
number of electron 559.9999658 magnetization
augmentation part 42.2470258 magnetization
Broyden mixing:
rms(total) = 0.37556E+01 rms(broyden)= 0.37533E+01
rms(prec ) = 0.37885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77306.80953714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.52110563
PAW double counting = 45822.10821320 -45425.48147700
entropy T*S EENTRO = 0.01160097
eigenvalues EBANDS = -5759.86945455
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.89146421 eV
energy without entropy = -846.90306518 energy(sigma->0) = -846.89533120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4718346E+00 (-0.1448366E+01)
number of electron 559.9999661 magnetization
augmentation part 41.5688270 magnetization
Broyden mixing:
rms(total) = 0.14606E+01 rms(broyden)= 0.14604E+01
rms(prec ) = 0.14887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
1.2762 1.2762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77513.88250128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.55238714
PAW double counting = 65319.32737920 -64922.36097698
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5563.69559821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.41962958 eV
energy without entropy = -846.43122546 energy(sigma->0) = -846.42349487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3265927E+00 (-0.9731091E-01)
number of electron 559.9999660 magnetization
augmentation part 41.7829472 magnetization
Broyden mixing:
rms(total) = 0.59579E+00 rms(broyden)= 0.59577E+00
rms(prec ) = 0.61305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
1.0861 1.0861 2.5048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77610.96774508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.47898522
PAW double counting = 75257.80986832 -74860.89467977
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5470.15914613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.09303689 eV
energy without entropy = -846.10463277 energy(sigma->0) = -846.09690218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4069741E-01 (-0.4181885E-01)
number of electron 559.9999660 magnetization
augmentation part 41.7063775 magnetization
Broyden mixing:
rms(total) = 0.86057E-01 rms(broyden)= 0.86013E-01
rms(prec ) = 0.96358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4944
2.5185 1.0350 1.0350 1.3891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77736.48079931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.40197134
PAW double counting = 83086.92035605 -82690.58957526
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5349.94397286
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05233948 eV
energy without entropy = -846.06393536 energy(sigma->0) = -846.05620477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.6102552E-02 (-0.6893780E-02)
number of electron 559.9999660 magnetization
augmentation part 41.6661181 magnetization
Broyden mixing:
rms(total) = 0.59452E-01 rms(broyden)= 0.59424E-01
rms(prec ) = 0.67589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.5539 1.6577 1.0244 1.0244 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77759.17840055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.91761273
PAW double counting = 82638.38368649 -82242.01706855
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5327.80395271
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05844203 eV
energy without entropy = -846.07003791 energy(sigma->0) = -846.06230733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.5039162E-03 (-0.6368438E-03)
number of electron 559.9999660 magnetization
augmentation part 41.6783122 magnetization
Broyden mixing:
rms(total) = 0.33162E-01 rms(broyden)= 0.33159E-01
rms(prec ) = 0.41955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.5111 2.2471 1.0238 1.0238 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77770.62614080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03655989
PAW double counting = 82426.20824559 -82029.76234144
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5316.55394191
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05793812 eV
energy without entropy = -846.06953399 energy(sigma->0) = -846.06180341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6564357E-03 (-0.6699880E-03)
number of electron 559.9999660 magnetization
augmentation part 41.6793985 magnetization
Broyden mixing:
rms(total) = 0.11449E-01 rms(broyden)= 0.11437E-01
rms(prec ) = 0.20654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5019
2.9466 2.5164 1.1443 1.1443 0.9051 0.9282 0.9282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77787.92188532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17773459
PAW double counting = 82108.34545857 -81711.83337679
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5299.46620617
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.05859455 eV
energy without entropy = -846.07019043 energy(sigma->0) = -846.06245985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) :-0.2618604E-02 (-0.4115034E-03)
number of electron 559.9999660 magnetization
augmentation part 41.6839640 magnetization
Broyden mixing:
rms(total) = 0.13110E-01 rms(broyden)= 0.13105E-01
rms(prec ) = 0.17357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
3.0939 2.5433 1.1513 1.1513 1.1467 1.1467 0.8877 0.8877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77801.00251600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25465289
PAW double counting = 82010.81196860 -81614.25456799
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5286.51043120
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06121316 eV
energy without entropy = -846.07280904 energy(sigma->0) = -846.06507845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3523619E-02 (-0.2658422E-03)
number of electron 559.9999660 magnetization
augmentation part 41.6830069 magnetization
Broyden mixing:
rms(total) = 0.90434E-02 rms(broyden)= 0.90350E-02
rms(prec ) = 0.12032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6041
3.4828 2.4406 2.2313 1.1553 1.1553 0.8958 1.0339 1.0209 1.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77808.68270961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28294431
PAW double counting = 82059.32559000 -81662.76840347
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5278.86183857
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06473678 eV
energy without entropy = -846.07633266 energy(sigma->0) = -846.06860207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4578291E-02 (-0.1228843E-03)
number of electron 559.9999660 magnetization
augmentation part 41.6812761 magnetization
Broyden mixing:
rms(total) = 0.38167E-02 rms(broyden)= 0.38106E-02
rms(prec ) = 0.55318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
4.7729 2.7741 2.4812 1.0802 1.0802 1.0888 1.0888 0.8809 0.9298 0.9298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77817.87875651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31977347
PAW double counting = 82152.40620259 -81755.85468844
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5269.70152674
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.06931507 eV
energy without entropy = -846.08091095 energy(sigma->0) = -846.07318036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2067413E-02 (-0.4081747E-04)
number of electron 559.9999660 magnetization
augmentation part 41.6801807 magnetization
Broyden mixing:
rms(total) = 0.36311E-02 rms(broyden)= 0.36298E-02
rms(prec ) = 0.42984E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7107
5.3039 2.8143 2.4659 1.0237 1.0237 1.2140 1.0303 1.0303 1.1122 0.9411
0.8588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77822.06424463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32457587
PAW double counting = 82166.42058887 -81769.87271089
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5265.51927226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07138248 eV
energy without entropy = -846.08297836 energy(sigma->0) = -846.07524778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.9869252E-03 (-0.2133544E-04)
number of electron 559.9999660 magnetization
augmentation part 41.6803836 magnetization
Broyden mixing:
rms(total) = 0.25183E-02 rms(broyden)= 0.25165E-02
rms(prec ) = 0.29881E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7215
5.6302 2.8106 2.4507 1.3407 1.3407 1.2445 1.0549 1.0549 0.8804 0.8804
0.9849 0.9849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77823.20205212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.32037884
PAW double counting = 82152.03126010 -81755.48392331
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5264.37771347
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07236941 eV
energy without entropy = -846.08396529 energy(sigma->0) = -846.07623470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.7155486E-03 (-0.3079522E-05)
number of electron 559.9999660 magnetization
augmentation part 41.6806034 magnetization
Broyden mixing:
rms(total) = 0.12409E-02 rms(broyden)= 0.12406E-02
rms(prec ) = 0.16244E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
6.9366 3.2086 2.5506 2.4481 0.9645 0.9645 1.1714 1.1714 1.0570 1.0570
0.8664 0.9567 0.9567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77823.90438003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31766691
PAW double counting = 82142.38414648 -81745.83775774
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5263.67244113
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07308496 eV
energy without entropy = -846.08468084 energy(sigma->0) = -846.07695025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.5505587E-03 (-0.3884470E-05)
number of electron 559.9999660 magnetization
augmentation part 41.6808766 magnetization
Broyden mixing:
rms(total) = 0.67093E-03 rms(broyden)= 0.67018E-03
rms(prec ) = 0.82044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8607
7.1442 3.3742 2.5808 2.4823 1.2501 1.2501 0.9772 0.9772 1.0373 1.0373
0.8804 0.8804 1.0888 1.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77824.62160647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31511364
PAW double counting = 82136.62907600 -81740.08370038
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.95219886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07363551 eV
energy without entropy = -846.08523140 energy(sigma->0) = -846.07750081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2688
total energy-change (2. order) :-0.9996529E-04 (-0.3056839E-05)
number of electron 559.9999660 magnetization
augmentation part 41.6806605 magnetization
Broyden mixing:
rms(total) = 0.66581E-03 rms(broyden)= 0.66472E-03
rms(prec ) = 0.74055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8168
7.3795 3.4909 2.7894 2.4708 1.2612 1.2612 0.9739 0.9739 1.1728 1.0788
0.9264 0.9264 0.9883 0.7789 0.7789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77824.72536478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31726683
PAW double counting = 82137.80531103 -81741.25955481
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.85107432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07373548 eV
energy without entropy = -846.08533136 energy(sigma->0) = -846.07760077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3700548E-04 (-0.3282237E-06)
number of electron 559.9999660 magnetization
augmentation part 41.6807921 magnetization
Broyden mixing:
rms(total) = 0.57330E-03 rms(broyden)= 0.57326E-03
rms(prec ) = 0.62090E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8112
7.4065 3.6342 2.7912 2.4416 1.5043 1.2991 1.2991 1.0577 1.0577 0.8638
0.9035 0.9035 0.9937 0.9937 0.9144 0.9144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77824.76159602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31706502
PAW double counting = 82137.10327034 -81740.55656757
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.81562481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07377249 eV
energy without entropy = -846.08536837 energy(sigma->0) = -846.07763778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2175424E-04 (-0.2086385E-06)
number of electron 559.9999660 magnetization
augmentation part 41.6808203 magnetization
Broyden mixing:
rms(total) = 0.25856E-03 rms(broyden)= 0.25842E-03
rms(prec ) = 0.29425E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9009
7.8211 4.6425 2.9247 2.5005 2.1913 1.2521 1.2521 0.9716 0.9716 0.9965
0.9965 1.0059 1.0059 1.0386 1.0141 0.8650 0.8650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77824.78552511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31751247
PAW double counting = 82138.86246816 -81742.31528819
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.79264214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07379424 eV
energy without entropy = -846.08539012 energy(sigma->0) = -846.07765953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1177887E-04 (-0.1504098E-06)
number of electron 559.9999660 magnetization
augmentation part 41.6807865 magnetization
Broyden mixing:
rms(total) = 0.98550E-04 rms(broyden)= 0.98334E-04
rms(prec ) = 0.11969E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9056
8.0205 4.7880 2.8666 2.4416 2.4416 0.9707 0.9707 1.0538 1.0538 1.3572
1.2862 1.2862 1.0441 1.0441 0.9815 0.8811 0.9071 0.9071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77824.84012797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31824824
PAW double counting = 82139.24694647 -81742.69948626
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.73906705
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07380602 eV
energy without entropy = -846.08540190 energy(sigma->0) = -846.07767131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.2333858E-05 (-0.6085490E-07)
number of electron 559.9999660 magnetization
augmentation part 41.6807865 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45886.91091368
-Hartree energ DENC = -77824.86609035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31848894
PAW double counting = 82139.65757793 -81743.11025397
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5262.71321145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.07380835 eV
energy without entropy = -846.08540423 energy(sigma->0) = -846.07767365
--------------------------------------------------------------------------------------------------------
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 -90.2897 2 -90.2899 3 -90.2128 4 -89.9555 5 -90.0497
6 -90.2170 7 -90.3937 8 -90.1742 9 -90.2337 10 -90.2940
11 -89.9283 12 -90.4091 13 -90.2046 14 -90.3176 15 -90.4375
16 -90.2699 17 -91.1565 18 -89.9691 19 -90.3725 20 -90.1880
21 -90.4400 22 -90.2262 23 -90.1641 24 -90.6311 25 -89.9482
26 -90.5520 27 -90.1822 28 -91.1658 29 -90.7796 30 -90.5906
31 -90.9037 32 -75.4457 33 -76.2846 34 -76.1446 35 -76.0070
36 -76.4598 37 -76.1071 38 -76.1376 39 -75.8366 40 -76.0596
41 -76.2315 42 -76.0685 43 -75.7301 44 -76.1825 45 -76.3089
46 -76.1822 47 -76.7204 48 -75.4742 49 -75.9674 50 -76.0972
51 -76.1273 52 -76.4284 53 -76.2051 54 -76.1526 55 -76.2132
56 -76.0476 57 -76.3207 58 -76.0484 59 -76.3598 60 -76.1114
61 -76.0648 62 -76.5246 63 -75.4743 64 -76.4847 65 -76.1261
66 -76.9020 67 -76.5107 68 -76.4112 69 -76.1102 70 -76.5759
71 -76.0704 72 -76.3406 73 -76.0543 74 -76.5230 75 -76.2574
76 -76.7672 77 -76.2765 78 -76.3548 79 -75.4999 80 -76.0911
81 -76.0830 82 -76.4975 83 -76.4944 84 -76.2237 85 -76.1522
86 -76.9052 87 -76.0468 88 -76.5000 89 -76.0368 90 -76.4562
91 -76.1666 92 -76.1495 93 -76.1775 94 -76.2268 95 -76.4121
96 -76.4765 97 -76.3046 98 -76.3388 99 -76.1174 100 -76.1362
101 -74.8125 102 -38.9335 103 -40.6709 104 -38.9697 105 -40.6259
106 -38.9464 107 -40.7165 108 -38.9754 109 -40.6979 110 -40.4314
111 -40.3274 112 -40.5693 113 -40.2137 114 -40.1721 115 -40.3563
116 -39.6986 117 -38.6443
E-fermi : -1.4057 XC(G=0): -6.1493 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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265 -2.9590 2.00000
266 -2.9492 2.00000
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270 -2.7931 2.00000
271 -2.7296 2.00000
272 -2.7076 2.00000
273 -2.6862 2.00000
274 -2.6510 2.00000
275 -2.5648 2.00000
276 -2.5037 2.00000
277 -2.4699 2.00000
278 -2.4278 2.00000
279 -2.4213 2.00000
280 -1.5742 2.00032
281 2.4988 -0.00000
282 3.1256 -0.00000
283 3.5000 -0.00000
284 3.7634 -0.00000
285 4.3642 0.00000
286 4.4523 0.00000
287 4.4826 0.00000
288 4.5356 0.00000
289 4.5907 0.00000
290 4.7137 0.00000
291 4.8003 0.00000
292 4.8784 0.00000
293 5.1631 0.00000
294 5.2005 0.00000
295 5.2394 0.00000
296 5.3024 0.00000
297 5.3670 0.00000
298 5.3783 0.00000
299 5.4120 0.00000
300 5.4675 0.00000
301 5.5787 0.00000
302 5.6432 0.00000
303 5.7031 0.00000
304 5.7630 0.00000
305 5.8146 0.00000
306 5.8638 0.00000
307 5.9294 0.00000
308 6.0000 0.00000
309 6.0511 0.00000
310 6.1039 0.00000
311 6.1971 0.00000
312 6.2266 0.00000
313 6.2485 0.00000
314 6.2533 0.00000
315 6.3147 0.00000
316 6.3467 0.00000
317 6.3702 0.00000
318 6.4002 0.00000
319 6.4095 0.00000
320 6.4246 0.00000
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322 6.5530 0.00000
323 6.5757 0.00000
324 6.6113 0.00000
325 6.6493 0.00000
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328 6.7428 0.00000
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331 6.8161 0.00000
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333 6.8752 0.00000
334 6.8839 0.00000
335 6.8968 0.00000
336 6.9394 0.00000
337 6.9613 0.00000
338 6.9911 0.00000
339 7.0331 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.8976 2.00000
3 -21.7804 2.00000
4 -21.6807 2.00000
5 -21.6040 2.00000
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339 7.0530 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.208 26.804 -0.002 -0.001 -0.001 -0.003 -0.001 -0.002
26.804 37.408 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
-0.002 -0.003 4.283 -0.000 0.000 7.988 -0.000 0.000
-0.001 -0.001 -0.000 4.283 -0.000 -0.000 7.987 -0.000
-0.001 -0.001 0.000 -0.000 4.283 0.000 -0.000 7.987
-0.003 -0.005 7.988 -0.000 0.000 14.907 -0.001 0.000
-0.001 -0.001 -0.000 7.987 -0.000 -0.001 14.906 -0.001
-0.002 -0.003 0.000 -0.000 7.987 0.000 -0.001 14.906
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.014 0.077 -0.082 -0.007 -0.034
-7.078 3.882 -0.118 -0.009 -0.043 0.047 0.004 0.020
0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.014 -0.009 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
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-0.034 0.020 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57503.62181 57484.04617-69100.94558 -66.77242 366.85017 -127.94625
Hartree 67456.98672 67186.33971-56818.40363 10.11332 425.45680 -98.56011
E(xc) -2610.32488 -2608.86903 -2610.29812 0.61226 -0.21004 -0.24410
Local ************************118015.03188 62.68548 -816.31721 200.51124
n-local -801.39727 -795.71319 -783.20292 -10.62422 -5.34264 0.75191
augment 335.51263 332.15101 330.08163 0.90433 2.07895 1.46459
Kinetic 10527.38903 10475.21456 10438.86092 12.34061 31.79419 18.39481
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1552835 -25.1651483 -45.2786244 9.2593678 4.3102272 -5.6279062
in kB -15.2369160 -18.1249876 -32.6115505 6.6689822 3.1044051 -4.0534523
external PRESSURE = -21.9911514 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.415E+02 0.558E+01 -.914E+03 0.190E+02 -.140E+02 0.935E+03 0.215E+02 0.904E+01 -.220E+02 -.201E-03 0.157E-03 0.569E-03
0.109E+03 -.109E+03 -.724E+03 -.138E+03 0.126E+03 0.751E+03 0.252E+02 -.150E+02 -.273E+02 -.459E-03 0.291E-03 0.592E-03
-.121E+02 -.496E+02 0.133E+03 0.142E+02 0.565E+02 -.133E+03 -.212E+01 -.686E+01 -.533E+00 0.143E-04 -.904E-05 -.700E-05
-.436E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.169E-04 -.465E-04 -.117E-04
-.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.271E-04 0.256E-04 0.118E-04
-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 -.118E-04 0.269E-04 -.533E-04
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.826E-06 -.115E-04 0.101E-04
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.787E-05 -.528E-04 0.175E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.326E+00 -.178E-04 0.765E-05 0.338E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.155E-04 0.345E-04 -.104E-04
-.326E+02 0.388E+02 -.273E+02 0.383E+02 -.418E+02 0.228E+02 -.568E+01 0.305E+01 0.446E+01 -.249E-04 -.154E-04 0.582E-04
0.458E+02 0.544E+02 -.959E+02 -.516E+02 -.591E+02 0.925E+02 0.581E+01 0.464E+01 0.339E+01 0.677E-05 -.355E-04 0.744E-04
0.478E+02 -.755E+02 -.145E+03 -.528E+02 0.821E+02 0.145E+03 0.502E+01 -.661E+01 0.546E+00 -.116E-04 -.561E-04 0.915E-04
-.253E+02 0.749E+02 -.162E+03 0.278E+02 -.827E+02 0.163E+03 -.245E+01 0.775E+01 -.463E+00 0.208E-04 -.239E-04 0.167E-03
0.297E+02 -.379E+01 -.200E+03 -.338E+02 0.127E+01 0.207E+03 0.413E+01 0.251E+01 -.669E+01 -.804E-05 0.295E-04 0.208E-03
-.882E+02 -.103E+02 -.158E+03 0.952E+02 0.115E+02 0.160E+03 -.768E+01 -.103E+01 -.164E+01 -.135E-04 0.352E-04 0.495E-04
-.569E+02 0.271E+02 -.142E+03 0.671E+02 -.329E+02 0.145E+03 -.802E+01 0.466E+01 -.296E+01 -.860E-04 0.391E-04 0.464E-04
0.414E+02 -.394E+02 -.719E+02 -.423E+02 0.398E+02 0.667E+02 0.238E+01 -.129E+01 0.674E+01 -.379E-04 0.403E-04 0.140E-03
-----------------------------------------------------------------------------------------------
-.127E+03 -.463E+02 0.887E+02 0.533E-12 0.419E-12 -.782E-12 0.127E+03 0.464E+02 -.887E+02 -.676E-03 0.126E-03 0.219E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.004933 0.066237 0.074677
3.63426 1.19171 7.19257 -0.078565 -0.054394 -0.067830
2.95040 0.85902 14.26317 -0.046547 -0.066688 -0.101657
0.97123 3.85722 3.50329 -0.012727 -0.029007 -0.015772
0.90298 3.70573 10.83359 -0.161514 0.493435 -0.631794
3.41744 3.59745 5.35298 -0.004280 0.008578 -0.072322
3.35346 3.37301 12.56237 0.071020 0.069189 0.178542
1.24822 6.13428 8.94548 -0.106726 -0.229806 0.229062
3.69168 6.06675 7.18110 -0.032966 0.006291 0.043002
3.20926 5.75848 14.47534 0.408088 -0.155252 0.264541
1.09875 8.71490 3.43082 -0.003739 -0.010674 -0.030697
0.85291 8.51974 10.85694 0.274012 -0.133804 -0.075177
3.49687 8.47842 5.34982 -0.012712 -0.033439 -0.077221
3.35998 8.17820 12.62799 0.086911 -0.142732 0.094152
6.08082 1.67149 9.05690 0.021835 -0.049546 -0.209859
8.46497 0.94761 7.21716 0.075171 -0.025298 -0.101316
7.93355 1.18217 14.44821 0.019823 -0.023090 -0.031949
5.80672 3.57953 3.47663 0.043444 -0.017256 -0.004544
5.83939 4.12208 10.79654 -0.286798 0.855775 -0.213033
8.24510 3.37049 5.37307 0.016812 0.057101 -0.075061
8.16140 3.43668 12.55379 0.035974 -0.011479 -0.021282
6.15272 6.59847 9.01979 -0.059739 -0.080093 0.121459
8.52731 5.87548 7.14392 0.060676 0.016892 0.028722
7.97405 6.39396 15.24578 -0.233044 -0.074759 -0.104286
5.87792 8.45681 3.45466 0.041570 -0.005610 0.005291
5.74215 8.99612 10.84903 0.345085 -0.642803 0.556602
8.34349 8.26946 5.30158 -0.001092 0.010760 -0.097682
8.19061 8.33561 12.75818 0.030918 0.085301 -0.064153
9.40275 3.76666 15.24899 0.093364 -0.063312 0.012434
5.29511 2.09192 15.20673 -0.102049 0.253838 0.118796
5.56094 4.97664 16.36725 0.622367 -0.086975 -0.305146
0.68906 0.15158 2.41805 -0.010929 -0.016396 0.016756
0.78567 0.28331 10.26951 -0.112380 0.011239 -0.074163
2.92915 2.34931 6.28508 0.005016 0.010397 0.030241
2.92983 1.81713 12.93509 -0.014983 -0.008762 -0.041671
1.49618 2.62137 2.51760 0.005271 0.037465 0.007312
1.51343 2.69829 9.71899 -0.020065 -0.159468 -0.072798
4.06631 4.77389 6.27283 0.020391 -0.072496 -0.012970
3.48737 4.26046 13.93625 0.018768 -0.198254 -0.085162
4.52441 3.01355 4.30959 0.034164 -0.021394 0.007882
4.36128 3.65678 11.25752 -0.529945 -0.681106 1.217429
2.16173 4.24702 4.55125 -0.042803 0.021415 0.014580
1.92413 3.96523 12.02939 0.029974 0.006300 -0.002241
2.59657 0.68791 8.34404 0.028647 -0.004427 -0.019996
1.47865 0.68441 14.93741 -0.059577 0.002994 0.003989
0.12807 1.41329 7.87155 -0.037463 0.028148 -0.030897
8.73971 2.23856 15.42397 -0.005012 0.043555 0.021899
0.48642 5.07362 2.56712 -0.004929 -0.014951 0.019929
0.68239 5.13945 10.10047 -0.273360 0.170724 -0.473329
2.99592 7.23511 6.28094 -0.015270 0.050603 -0.010646
3.68332 6.69672 13.21006 0.118214 0.144306 0.216186
1.60715 7.43449 2.49554 0.004514 0.000574 0.017659
1.39514 7.58721 9.65202 -0.023323 0.132522 0.050216
4.10124 9.67208 6.28252 0.019678 -0.028891 0.019498
3.66540 9.20302 13.85410 -0.001992 -0.018551 -0.027130
4.63566 7.89038 4.34491 0.015157 0.003252 0.027437
4.27747 8.48321 11.32740 0.153998 0.011798 -0.109737
2.26703 9.11407 4.49902 -0.019647 0.024860 0.028158
1.81175 8.41807 12.17242 0.050759 -0.038052 0.009774
2.69151 5.62938 8.39388 0.064017 0.022163 -0.071115
0.27148 6.26216 7.65740 -0.011576 0.064939 -0.078824
8.98633 5.23177 15.91457 0.007956 0.057511 0.080900
5.42859 9.62889 2.44543 0.010501 -0.011994 0.009660
5.59987 0.78541 10.34024 0.069913 -0.046487 0.236599
7.95691 1.90265 6.00586 -0.028148 0.026919 0.035258
7.64496 1.95286 13.02714 0.032163 0.007310 -0.002527
6.33020 2.31104 2.53359 -0.014506 0.024065 0.005880
6.41125 3.16724 9.60722 0.081478 -0.053509 0.192216
8.55761 4.33848 6.64003 -0.013052 -0.089003 -0.036376
8.98747 4.16764 13.72419 0.044775 0.027314 0.008904
9.49345 3.21236 4.35201 0.052861 -0.030636 -0.002540
9.21417 3.18482 11.40914 1.052903 -0.324504 -1.721110
6.97112 3.95283 4.55476 -0.045580 0.014283 0.009817
6.86980 4.24365 12.05249 0.033975 -0.001464 -0.016871
7.38561 0.95345 8.42688 -0.090271 0.025916 0.077375
6.51085 0.95154 15.24569 -0.058227 -0.030477 -0.009660
4.94423 1.81539 7.91366 0.073988 0.016590 0.084021
3.82880 1.46469 15.51032 0.115884 -0.029487 0.008910
5.39188 4.76836 2.47371 -0.008136 -0.001739 -0.012361
5.71996 5.64559 10.25988 -0.190490 0.058910 -0.338916
8.04192 6.78240 5.88734 -0.033859 0.042187 0.000291
8.15642 6.99779 13.70826 0.157425 -0.063657 0.091568
6.37031 7.17392 2.51569 0.011879 0.017338 0.010588
6.31022 8.09821 9.62411 -0.013837 0.120310 -0.053778
8.65981 9.20799 6.59356 0.010879 -0.026933 0.016324
8.63935 9.52844 13.90676 0.024814 0.037210 -0.001526
9.59077 8.13619 4.28109 0.064896 -0.026737 0.014758
9.11864 8.07752 11.38299 -0.756961 0.389506 1.680636
7.07350 8.86620 4.48648 -0.055077 0.039230 -0.004843
6.74556 8.83148 12.16246 0.046477 -0.005344 0.001547
7.55532 6.06459 8.42570 -0.018890 -0.008295 -0.008041
6.52892 5.64156 15.21898 -0.010693 -0.020168 -0.017266
5.06044 6.64361 7.82687 0.005448 0.020834 -0.049023
4.10825 5.75772 15.91430 0.443562 -0.503002 0.140925
5.52932 3.33176 16.21979 -0.264697 0.213739 -0.285927
5.27012 2.59842 13.63411 -0.015358 -0.097823 -0.024206
8.07241 7.58489 16.36600 0.060170 -0.069832 -0.013447
1.18100 3.57104 15.78268 -0.039841 -0.021362 -0.038326
1.66687 6.27371 14.71430 0.554767 -0.044243 0.346685
6.34491 5.01145 17.86556 -1.058359 0.637683 -0.390875
3.86219 6.51640 18.49749 -3.645997 2.193045 -0.601616
0.99677 1.09538 2.51430 0.003021 -0.016221 -0.012498
1.93781 2.90544 1.70088 0.007422 -0.015654 -0.003208
0.92650 5.96792 2.56807 0.009559 0.009995 -0.010069
2.03831 7.68318 1.66149 0.000266 -0.015368 0.005928
5.76374 0.82128 2.53251 0.003338 -0.015060 -0.027244
6.70644 2.57656 1.67841 0.000248 -0.011956 0.003255
5.76637 5.69054 2.53888 0.013596 0.017419 -0.010214
6.75992 7.42664 1.66255 0.004232 -0.019231 0.005682
5.99302 2.20465 13.09769 0.022312 -0.014590 -0.068020
0.79819 0.13019 14.50944 -0.052869 -0.023229 -0.013157
7.47675 8.34617 16.27200 -0.007219 0.031205 0.002909
1.45452 2.63135 15.82393 0.014299 0.006492 0.002450
1.19977 5.96214 15.51071 0.002009 -0.014053 0.096686
7.30461 5.15074 18.03438 -0.758638 0.176386 -0.582254
4.63833 6.06285 18.72752 2.203038 -1.187931 -0.399391
3.58247 6.66870 17.53945 1.445827 -0.883297 1.560751
-----------------------------------------------------------------------------------
total drift: 0.073859 0.064924 0.019856
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.0738083524 eV
energy without entropy= -846.0854042330 energy(sigma->0) = -846.07767365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.632 0.988 0.504 2.124
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.471 2.000
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.945 0.470 2.034
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.984 0.514 2.122
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.953 0.477 2.050
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.032 0.558 2.226
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.942 0.466 2.027
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.439 1.940
29 0.623 0.957 0.475 2.056
30 0.628 0.976 0.493 2.097
31 0.605 0.895 0.429 1.929
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.236 3.001 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.252
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.236 2.983 0.006 4.225
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.234 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.952 0.006 4.198
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.991 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 2.998 0.007 4.246
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 2.955 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.971 0.008 4.223
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.982 0.006 4.228
93 1.231 3.007 0.005 4.242
94 1.235 2.934 0.005 4.174
95 1.234 2.984 0.005 4.223
96 1.245 2.983 0.010 4.239
97 1.243 2.955 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.246 2.951 0.011 4.208
100 1.231 2.949 0.008 4.188
101 1.232 2.976 0.013 4.222
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 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.145 0.005 0.000 0.151
116 0.166 0.007 0.001 0.174
117 0.140 0.005 0.000 0.145
--------------------------------------------------
tot 108.08 239.21 16.04 363.33
total amount of memory used by VASP MPI-rank0 426155. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12089. 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): 1073.487
User time (sec): 881.725
System time (sec): 191.762
Elapsed time (sec): 1074.088
Maximum memory used (kb): 942492.
Average memory used (kb): N/A
Minor page faults: 294355
Major page faults: 0
Voluntary context switches: 22957