iterations/neb0_image03_iter44_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 10:20:55
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 0.087 0.608- 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 0.345 0.346 0.537- 39 1.63 43 1.64 35 1.65 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 0.337 0.589 0.620- 39 1.62 99 1.63 51 1.65 94 1.67
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 1.64
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.346 0.837 0.540- 51 1.62 55 1.62 57 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 0.122 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 0.821 0.657 0.650- 92 1.63 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 0.857 0.544- 90 1.64 82 1.65 88 1.67 86 1.72
29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.213 0.648- 95 1.61 78 1.62 96 1.65 76 1.67
31 0.576 0.507 0.696- 92 1.63 95 1.63 100 1.64 94 1.66
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 1.65
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.360 0.435 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 0.198 0.407 0.514- 5 1.60 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.150 0.071 0.637- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.231 0.659- 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 0.385 0.689 0.567- 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 1.62
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 0.187 0.861 0.519- 14 1.64 12 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 0.924 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 0.201 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 0.923 0.429 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 0.098 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.148 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 0.841 0.719 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 0.979 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 1.67
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.693 0.907 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.674 0.576 0.648- 31 1.63 24 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.585 0.680- 31 1.66 10 1.67
95 0.563 0.341 0.691- 30 1.61 31 1.63
96 0.541 0.266 0.581- 110 0.98 30 1.65
97 0.829 0.778 0.699- 112 0.97 24 1.64
98 0.122 0.366 0.673- 113 0.98 29 1.62
99 0.183 0.646 0.633- 114 0.97 10 1.63
100 0.641 0.525 0.760- 115 0.97 31 1.64
101 0.402 0.664 0.791- 116 0.97 117 0.99
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 0.616 0.226 0.559- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.769 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.125 0.612 0.663- 99 0.97
115 0.740 0.533 0.763- 100 0.97
116 0.489 0.618 0.798- 101 0.97
117 0.393 0.665 0.749- 101 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301575110 0.087085620 0.608288070
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344666160 0.346206710 0.536600170
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337057610 0.588715490 0.619928980
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346402880 0.836659400 0.539655840
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813933770 0.122190780 0.616795160
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837859980 0.353190810 0.535873380
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820610910 0.656681040 0.650063230
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841301230 0.857071010 0.544371070
0.965906440 0.386514470 0.650824050
0.541476910 0.213356580 0.648467210
0.575879810 0.507214400 0.695767160
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301163550 0.186257190 0.551940150
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359722880 0.435192180 0.595353060
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197826730 0.406931470 0.513558680
0.266469850 0.070596270 0.356161400
0.150224560 0.071257170 0.636926790
0.013143400 0.145037230 0.335993460
0.895479300 0.231395390 0.658540210
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.385359670 0.688539980 0.566891450
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375620440 0.944193980 0.591215830
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187316010 0.861101340 0.519458180
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924429660 0.537660690 0.679466960
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785057530 0.200847480 0.556049210
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922504050 0.428911540 0.585853380
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705349190 0.435737700 0.514328700
0.757940430 0.097847130 0.359697430
0.667995950 0.097735720 0.650759790
0.507396410 0.186302410 0.337791170
0.392475300 0.147584090 0.661894000
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.840940490 0.719127630 0.584937350
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886718550 0.979105300 0.593685560
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692706020 0.906542320 0.519132490
0.775356140 0.622372230 0.359647080
0.674402620 0.576337720 0.647685280
0.519321740 0.681792840 0.334086530
0.428554090 0.584524800 0.680001280
0.563454860 0.341051650 0.691105590
0.540933380 0.266063810 0.581429210
0.828760280 0.777821900 0.698643020
0.121890060 0.365505670 0.673008050
0.183320760 0.646114930 0.632547720
0.640687540 0.524974410 0.760131140
0.401918120 0.664172610 0.790639250
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
0.615862230 0.226100070 0.558784530
0.080255240 0.013783670 0.619099070
0.768599200 0.857104210 0.694905500
0.149328850 0.269037820 0.674941470
0.124579440 0.611511680 0.662871110
0.740166260 0.532876120 0.762973430
0.488673360 0.617983750 0.798055590
0.393171380 0.664745640 0.748597840
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
0.30157511 0.08708562 0.60828807
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34466616 0.34620671 0.53660017
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33705761 0.58871549 0.61992898
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34640288 0.83665940 0.53965584
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81393377 0.12219078 0.61679516
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83785998 0.35319081 0.53587338
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82061091 0.65668104 0.65006323
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84130123 0.85707101 0.54437107
0.96590644 0.38651447 0.65082405
0.54147691 0.21335658 0.64846721
0.57587981 0.50721440 0.69576716
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30116355 0.18625719 0.55194015
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35972288 0.43519218 0.59535306
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19782673 0.40693147 0.51355868
0.26646985 0.07059627 0.35616140
0.15022456 0.07125717 0.63692679
0.01314340 0.14503723 0.33599346
0.89547930 0.23139539 0.65854021
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38535967 0.68853998 0.56689145
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37562044 0.94419398 0.59121583
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18731601 0.86110134 0.51945818
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92442966 0.53766069 0.67946696
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78505753 0.20084748 0.55604921
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92250405 0.42891154 0.58585338
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70534919 0.43573770 0.51432870
0.75794043 0.09784713 0.35969743
0.66799595 0.09773572 0.65075979
0.50739641 0.18630241 0.33779117
0.39247530 0.14758409 0.66189400
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84094049 0.71912763 0.58493735
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88671855 0.97910530 0.59368556
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69270602 0.90654232 0.51913249
0.77535614 0.62237223 0.35964708
0.67440262 0.57633772 0.64768528
0.51932174 0.68179284 0.33408653
0.42855409 0.58452480 0.68000128
0.56345486 0.34105165 0.69110559
0.54093338 0.26606381 0.58142921
0.82876028 0.77782190 0.69864302
0.12189006 0.36550567 0.67300805
0.18332076 0.64611493 0.63254772
0.64068754 0.52497441 0.76013114
0.40191812 0.66417261 0.79063925
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
0.61586223 0.22610007 0.55878453
0.08025524 0.01378367 0.61909907
0.76859920 0.85710421 0.69490550
0.14932885 0.26903782 0.67494147
0.12457944 0.61151168 0.66287111
0.74016626 0.53287612 0.76297343
0.48867336 0.61798375 0.79805559
0.39317138 0.66474564 0.74859784
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93864438 0.84859015 14.25077825
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35853736 3.37354897 12.57129707
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28439721 5.73663212 14.52349777
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37546051 8.15267692 12.64288433
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93123111 1.19066606 14.45007963
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16437576 3.44160427 12.55427007
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99629530 6.39891019 15.22947333
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19790840 8.35157418 12.75335123
9.41210144 3.76632068 15.24729758
5.27632428 2.07901479 15.19208229
5.61155715 4.94245942 16.30021038
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93463400 1.81494966 12.93067721
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50525485 4.24065186 13.94774098
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92768696 3.96527046 12.03148842
2.59656749 0.68791265 8.34403531
1.46383618 0.69435267 14.92171702
0.12807350 1.41328918 7.87154726
8.72583685 2.25479073 15.42806931
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.75506794 6.70935390 13.28095149
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66016577 9.20052828 13.85081528
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82526714 8.39084701 12.16970001
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00793842 5.23913781 15.91833451
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64985179 1.95712212 13.02694296
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98917466 4.17945130 13.72518551
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87314822 4.24596758 12.04952820
7.38561409 0.95345375 8.42687629
6.50916630 0.95236813 15.24579212
4.94423299 1.81539030 7.91366344
3.82440492 1.43810660 15.50664083
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.19439324 7.00740975 13.70372506
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64046930 9.54071536 13.90867532
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74994912 8.83363846 12.16206985
7.55531834 6.06459417 8.42569670
6.57159494 5.61601917 15.17376348
5.06043722 6.64360761 7.82687232
4.17596819 5.69579670 15.93085239
5.49048446 3.32331641 16.19100061
5.27102795 2.59261091 13.62153747
8.07570537 7.57934550 16.36758511
1.18773575 3.56160421 15.76701723
1.78633615 6.29595063 14.81912557
6.24306441 5.11551864 17.80810911
3.91641878 6.47191045 18.52284334
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
6.00115865 2.20319143 13.09102516
0.78203274 0.13431249 14.50405490
7.48947656 8.35189770 16.28002368
1.45510810 2.62159061 15.81231278
1.21394193 5.95876549 15.52953225
7.21241689 5.19251543 17.87469737
4.76178960 6.02183141 18.69659098
3.83118774 6.47749423 17.53791064
--------------------------------------------------------------------------------------------------------
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 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) : 0.4235585E+04 (-0.2386672E+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 = 45999.60196634
-Hartree energ DENC = -76103.57438698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11019189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01918379
eigenvalues EBANDS = -1933.63176212
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.58510934 eV
energy without entropy = 4235.56592555 energy(sigma->0) = 4235.57871474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665704E+04 (-0.4566392E+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 = 45999.60196634
-Hartree energ DENC = -76103.57438698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11019189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02298177
eigenvalues EBANDS = -6599.33938643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11871699 eV
energy without entropy = -430.14169876 energy(sigma->0) = -430.12637758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129273E+03 (-0.5107128E+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 = 45999.60196634
-Hartree energ DENC = -76103.57438698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11019189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01188566
eigenvalues EBANDS = -7112.25561391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04604058 eV
energy without entropy = -943.05792624 energy(sigma->0) = -943.05000247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1223870E+02 (-0.1219269E+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 = 45999.60196634
-Hartree energ DENC = -76103.57438698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11019189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01183316
eigenvalues EBANDS = -7124.49426437
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.28474354 eV
energy without entropy = -955.29657670 energy(sigma->0) = -955.28868793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4022573E+00 (-0.4017195E+00)
number of electron 559.9999793 magnetization
augmentation part 51.8940378 magnetization
Broyden mixing:
rms(total) = 0.81264E+01 rms(broyden)= 0.81208E+01
rms(prec ) = 0.84380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -76103.57438698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.11019189
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01182341
eigenvalues EBANDS = -7124.89651192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68700085 eV
energy without entropy = -955.69882426 energy(sigma->0) = -955.69094199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081130E+03 (-0.4706590E+02)
number of electron 559.9999834 magnetization
augmentation part 42.2539557 magnetization
Broyden mixing:
rms(total) = 0.37643E+01 rms(broyden)= 0.37620E+01
rms(prec ) = 0.37970E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1350
1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77405.97146926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05458326
PAW double counting = 45919.75163453 -45523.12889824
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.61063166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57404822 eV
energy without entropy = -847.58564405 energy(sigma->0) = -847.57791349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4638735E+00 (-0.1446061E+01)
number of electron 559.9999836 magnetization
augmentation part 41.5715511 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2785
1.2785 1.2785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77612.57259590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.21479841
PAW double counting = 65602.12255877 -65205.18114447
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.02452473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.11017473 eV
energy without entropy = -847.12177059 energy(sigma->0) = -847.11404001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3331077E+00 (-0.9666477E-01)
number of electron 559.9999835 magnetization
augmentation part 41.7860783 magnetization
Broyden mixing:
rms(total) = 0.59357E+00 rms(broyden)= 0.59355E+00
rms(prec ) = 0.61080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5566
1.0861 1.0861 2.4977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77707.56113306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.16110759
PAW double counting = 75632.96881367 -75236.08399348
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.59259499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77706708 eV
energy without entropy = -846.78866294 energy(sigma->0) = -846.78093236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4498861E-01 (-0.4095108E-01)
number of electron 559.9999835 magnetization
augmentation part 41.7108946 magnetization
Broyden mixing:
rms(total) = 0.85590E-01 rms(broyden)= 0.85544E-01
rms(prec ) = 0.96082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5000
2.5212 1.0373 1.0373 1.4039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77829.72414606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05820672
PAW double counting = 83471.18697221 -83074.88338131
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.70046321
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73207846 eV
energy without entropy = -846.74367432 energy(sigma->0) = -846.73594375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7019371E-02 (-0.7528939E-02)
number of electron 559.9999835 magnetization
augmentation part 41.6673400 magnetization
Broyden mixing:
rms(total) = 0.60277E-01 rms(broyden)= 0.60247E-01
rms(prec ) = 0.68295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5528 1.6428 1.0255 1.0255 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77852.43732535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61972490
PAW double counting = 83051.82248643 -82655.48352370
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.59119331
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73909784 eV
energy without entropy = -846.75069369 energy(sigma->0) = -846.74296312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2227377E-04 (-0.6709332E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6809058 magnetization
Broyden mixing:
rms(total) = 0.34874E-01 rms(broyden)= 0.34871E-01
rms(prec ) = 0.43489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.5112 2.2027 1.0342 1.0342 1.0099 1.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77862.29864993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71568494
PAW double counting = 82847.64999806 -82451.23253351
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5338.90430831
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73907556 eV
energy without entropy = -846.75067142 energy(sigma->0) = -846.74294085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.1360741E-02 (-0.7050776E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6812102 magnetization
Broyden mixing:
rms(total) = 0.12019E-01 rms(broyden)= 0.12007E-01
rms(prec ) = 0.21085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4961
2.9294 2.5226 1.1416 1.1416 0.9012 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77878.61827367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85711764
PAW double counting = 82524.92069398 -82128.43801508
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.79269238
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74043630 eV
energy without entropy = -846.75203216 energy(sigma->0) = -846.74430159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3538931E-02 (-0.4506170E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6863595 magnetization
Broyden mixing:
rms(total) = 0.13630E-01 rms(broyden)= 0.13625E-01
rms(prec ) = 0.17745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5009
3.1215 2.5431 1.1296 1.1296 1.1445 1.1445 0.8971 0.8971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77890.95427180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92636990
PAW double counting = 82414.07492239 -82017.54117427
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.58055465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74397523 eV
energy without entropy = -846.75557109 energy(sigma->0) = -846.74784052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4286199E-02 (-0.3082746E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6865670 magnetization
Broyden mixing:
rms(total) = 0.96462E-02 rms(broyden)= 0.96378E-02
rms(prec ) = 0.12446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
3.4157 2.4832 2.0125 1.1339 1.1339 0.9065 1.0389 1.0127 1.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77898.10089521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95022869
PAW double counting = 82460.26334571 -82063.72649089
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.46518292
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74826143 eV
energy without entropy = -846.75985729 energy(sigma->0) = -846.75212672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4604352E-02 (-0.1126466E-03)
number of electron 559.9999835 magnetization
augmentation part 41.6837979 magnetization
Broyden mixing:
rms(total) = 0.34634E-02 rms(broyden)= 0.34573E-02
rms(prec ) = 0.55246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6956
4.7105 2.7400 2.4997 1.0938 1.0938 1.0663 1.0663 0.9071 0.9071 0.8713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77905.77027607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98611876
PAW double counting = 82551.40258984 -82154.87513498
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5295.82689652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75286578 eV
energy without entropy = -846.76446165 energy(sigma->0) = -846.75673107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2565062E-02 (-0.4510916E-04)
number of electron 559.9999835 magnetization
augmentation part 41.6828157 magnetization
Broyden mixing:
rms(total) = 0.38102E-02 rms(broyden)= 0.38089E-02
rms(prec ) = 0.44942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7158
5.2999 2.8378 2.4714 1.0474 1.0474 1.2341 1.0124 1.0124 1.1182 0.8683
0.9242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77910.34981537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99106655
PAW double counting = 82578.90190350 -82182.37825555
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.25106317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75543085 eV
energy without entropy = -846.76702671 energy(sigma->0) = -846.75929613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1076036E-02 (-0.2418180E-04)
number of electron 559.9999835 magnetization
augmentation part 41.6828553 magnetization
Broyden mixing:
rms(total) = 0.26478E-02 rms(broyden)= 0.26458E-02
rms(prec ) = 0.31132E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6946
5.5910 2.8228 2.4626 1.3588 1.0221 1.0221 1.1521 1.1521 1.0463 1.0463
0.8295 0.8295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77911.54328023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98536211
PAW double counting = 82563.22420865 -82166.70149489
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5290.05203571
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75650688 eV
energy without entropy = -846.76810274 energy(sigma->0) = -846.76037217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2526
total energy-change (2. order) :-0.6498091E-03 (-0.3241846E-05)
number of electron 559.9999835 magnetization
augmentation part 41.6831758 magnetization
Broyden mixing:
rms(total) = 0.14641E-02 rms(broyden)= 0.14639E-02
rms(prec ) = 0.18522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8398
6.6750 3.1227 2.4874 2.4874 0.9690 0.9690 1.1784 1.1784 0.8726 0.9690
0.9690 1.0198 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77912.19204361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98239726
PAW double counting = 82552.66180291 -82156.13934657
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.40069988
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75715669 eV
energy without entropy = -846.76875255 energy(sigma->0) = -846.76102198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.6043283E-03 (-0.4189768E-05)
number of electron 559.9999835 magnetization
augmentation part 41.6835012 magnetization
Broyden mixing:
rms(total) = 0.71783E-03 rms(broyden)= 0.71703E-03
rms(prec ) = 0.88488E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8428
7.0487 3.3830 2.5865 2.4786 0.9866 0.9866 1.1855 1.1855 1.0228 1.0228
1.0953 1.0953 0.8612 0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77912.95664773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97959982
PAW double counting = 82544.99554169 -82148.47389750
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.63309050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75776102 eV
energy without entropy = -846.76935688 energy(sigma->0) = -846.76162631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1116401E-03 (-0.3406684E-05)
number of electron 559.9999835 magnetization
augmentation part 41.6832757 magnetization
Broyden mixing:
rms(total) = 0.68574E-03 rms(broyden)= 0.68456E-03
rms(prec ) = 0.76958E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
7.3134 3.5560 2.7949 2.4819 1.2250 1.2250 0.9808 0.9808 1.1976 1.0604
0.9283 0.9283 0.9312 0.8646 0.6575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77913.14399445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98205474
PAW double counting = 82546.66829966 -82150.14673484
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.44823097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75787266 eV
energy without entropy = -846.76946852 energy(sigma->0) = -846.76173795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.4377706E-04 (-0.3357214E-06)
number of electron 559.9999835 magnetization
augmentation part 41.6833915 magnetization
Broyden mixing:
rms(total) = 0.59141E-03 rms(broyden)= 0.59137E-03
rms(prec ) = 0.64160E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8174
7.3944 3.7557 2.8137 2.4508 1.7100 0.9689 0.9689 1.1989 1.1989 0.9704
0.9704 1.0536 1.0536 0.8544 0.8578 0.8578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77913.20792411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98214771
PAW double counting = 82545.61577467 -82149.09315194
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.38549596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75791644 eV
energy without entropy = -846.76951230 energy(sigma->0) = -846.76178172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2301770E-04 (-0.2340952E-06)
number of electron 559.9999835 magnetization
augmentation part 41.6834303 magnetization
Broyden mixing:
rms(total) = 0.26548E-03 rms(broyden)= 0.26535E-03
rms(prec ) = 0.30152E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8846
7.7128 4.5837 2.9314 2.4940 2.2423 0.9831 0.9831 1.1646 1.1646 0.9735
0.9735 1.0225 1.0225 1.0840 1.0130 0.8446 0.8446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77913.25909695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98268168
PAW double counting = 82548.00810464 -82151.48483546
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.33552657
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75793946 eV
energy without entropy = -846.76953532 energy(sigma->0) = -846.76180474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9901189E-05 (-0.1576159E-06)
number of electron 559.9999835 magnetization
augmentation part 41.6834303 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45999.60196634
-Hartree energ DENC = -77913.32226380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98352674
PAW double counting = 82548.71171924 -82152.18816744
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.27349729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75794936 eV
energy without entropy = -846.76954522 energy(sigma->0) = -846.76181464
--------------------------------------------------------------------------------------------------------
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 -90.3401 2 -90.3168 3 -90.2421 4 -89.9557 5 -90.1145
6 -90.2304 7 -90.4500 8 -90.2111 9 -90.2595 10 -90.2837
11 -89.9278 12 -90.4879 13 -90.2177 14 -90.3976 15 -90.4767
16 -90.2998 17 -91.2366 18 -89.9692 19 -90.4174 20 -90.2023
21 -90.5190 22 -90.2657 23 -90.1907 24 -90.7481 25 -89.9480
26 -90.6062 27 -90.1961 28 -91.2549 29 -90.8512 30 -90.6436
31 -90.6387 32 -75.4394 33 -76.3613 34 -76.1650 35 -76.0467
36 -76.4528 37 -76.1557 38 -76.1570 39 -75.9711 40 -76.0662
41 -76.2609 42 -76.0757 43 -75.7686 44 -76.2180 45 -76.3661
46 -76.2214 47 -76.8282 48 -75.4680 49 -76.0193 50 -76.1166
51 -76.1900 52 -76.4201 53 -76.2364 54 -76.1725 55 -76.2264
56 -76.0539 57 -76.3447 58 -76.0553 59 -76.3767 60 -76.1440
61 -76.0953 62 -76.6064 63 -75.4681 64 -76.5315 65 -76.1472
66 -76.9920 67 -76.5045 68 -76.4530 69 -76.1321 70 -76.6590
71 -76.0776 72 -76.4152 73 -76.0620 74 -76.5893 75 -76.2945
76 -76.8076 77 -76.3082 78 -76.3928 79 -75.4930 80 -76.1365
81 -76.1020 82 -76.5967 83 -76.4865 84 -76.2696 85 -76.1752
86 -77.0058 87 -76.0532 88 -76.6016 89 -76.0441 90 -76.5475
91 -76.2016 92 -76.3793 93 -76.2090 94 -76.3779 95 -76.5746
96 -76.5593 97 -76.3811 98 -76.4102 99 -76.0402 100 -76.4395
101 -74.4654 102 -38.9269 103 -40.6599 104 -38.9626 105 -40.6129
106 -38.9402 107 -40.7070 108 -38.9679 109 -40.6858 110 -40.5053
111 -40.3863 112 -40.5994 113 -40.2921 114 -40.1336 115 -40.6635
116 -38.5603 117 -38.3889
E-fermi : -1.0567 XC(G=0): -6.1418 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.2010 2.00000
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258 -3.1270 2.00000
259 -3.1115 2.00000
260 -3.0951 2.00000
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262 -3.0517 2.00000
263 -3.0334 2.00000
264 -3.0190 2.00000
265 -3.0024 2.00000
266 -2.9814 2.00000
267 -2.9616 2.00000
268 -2.8909 2.00000
269 -2.8599 2.00000
270 -2.8371 2.00000
271 -2.8237 2.00000
272 -2.7508 2.00000
273 -2.7081 2.00000
274 -2.6768 2.00000
275 -2.6546 2.00000
276 -2.5617 2.00000
277 -2.5067 2.00000
278 -2.5034 2.00000
279 -2.4276 2.00000
280 -1.2251 2.00007
281 2.4970 -0.00000
282 3.1300 -0.00000
283 3.6119 -0.00000
284 4.0032 -0.00000
285 4.3171 0.00000
286 4.4706 0.00000
287 4.5038 0.00000
288 4.5404 0.00000
289 4.5884 0.00000
290 4.8200 0.00000
291 4.8445 0.00000
292 5.0650 0.00000
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294 5.1785 0.00000
295 5.2279 0.00000
296 5.2784 0.00000
297 5.3168 0.00000
298 5.3868 0.00000
299 5.4478 0.00000
300 5.5036 0.00000
301 5.5960 0.00000
302 5.6173 0.00000
303 5.7039 0.00000
304 5.7308 0.00000
305 5.8459 0.00000
306 5.8854 0.00000
307 5.9298 0.00000
308 6.0085 0.00000
309 6.0668 0.00000
310 6.0962 0.00000
311 6.1887 0.00000
312 6.2119 0.00000
313 6.2234 0.00000
314 6.2336 0.00000
315 6.3106 0.00000
316 6.3319 0.00000
317 6.3606 0.00000
318 6.4133 0.00000
319 6.4285 0.00000
320 6.4879 0.00000
321 6.5109 0.00000
322 6.5540 0.00000
323 6.5865 0.00000
324 6.5942 0.00000
325 6.6129 0.00000
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327 6.6580 0.00000
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331 6.7995 0.00000
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333 6.8536 0.00000
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335 6.9043 0.00000
336 6.9214 0.00000
337 6.9596 0.00000
338 7.0064 0.00000
339 7.0434 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
19.214 26.812 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.812 37.420 -0.003 -0.000 -0.002 -0.005 -0.001 -0.003
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.199 0.018 0.075 -0.081 -0.008 -0.033
-7.077 3.881 -0.117 -0.013 -0.041 0.047 0.005 0.019
0.199 -0.117 5.979 0.059 -0.120 -1.968 -0.015 0.046
0.018 -0.013 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.976 0.046 -0.009 -1.964
-0.081 0.047 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.008 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.033 0.019 0.046 -0.009 -1.964 -0.017 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 57589.37783 57537.99981-69127.96421 -70.51514 423.97769 -166.64052
Hartree 67517.77410 67222.18943-56826.51864 -0.16820 462.36674 -108.82048
E(xc) -2611.04413 -2609.64368 -2611.15665 0.62019 -0.11635 -0.47482
Local ************************118048.38442 80.20936 -906.37220 241.42294
n-local -800.60647 -794.70064 -781.32137 -10.37631 -5.22249 1.18238
augment 335.28750 332.07977 329.92048 0.63815 1.81694 1.99025
Kinetic 10529.77579 10478.90476 10443.67087 8.07000 27.85885 28.09768
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4130312 -23.0013825 -41.3879041 8.4780509 4.3091767 -3.2425789
in kB -12.5415901 -16.5665534 -29.8092918 6.1062453 3.1036485 -2.3354404
external PRESSURE = -19.6391451 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.463E+01 0.111E+02 0.733E+02 -.414E+01 -.102E+02 -.733E+02 -.455E+00 -.754E+00 -.254E-01 -.486E-04 -.104E-03 -.284E-03
0.240E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.761E-01 -.262E+00 -.302E+00 0.642E-05 -.273E-04 0.176E-03
0.461E+02 0.565E+02 -.454E+03 -.458E+02 -.576E+02 0.454E+03 -.279E+00 0.117E+01 0.513E-03 0.815E-04 -.239E-03 0.416E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.448E-04 -.246E-04 0.195E-03
0.168E+02 -.106E+01 -.774E+02 -.141E+02 0.232E+01 0.779E+02 -.277E+01 -.742E+00 -.108E+01 -.719E-04 -.367E-05 -.434E-03
0.818E+01 0.268E+00 0.375E+03 -.800E+01 -.875E-01 -.375E+03 -.184E+00 -.170E+00 0.300E+00 -.271E-04 -.612E-04 0.469E-03
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.243E-04 0.710E-04 -.222E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 0.235E-05 -.603E-04 -.271E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.293E-04 -.416E-04 -.861E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.228E-04 -.379E-04 0.293E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.291E-04 0.800E-04 -.157E-03
-.332E+02 0.388E+02 -.272E+02 0.389E+02 -.418E+02 0.227E+02 -.573E+01 0.300E+01 0.440E+01 0.365E-04 -.600E-04 -.219E-04
0.453E+02 0.551E+02 -.965E+02 -.512E+02 -.598E+02 0.932E+02 0.582E+01 0.469E+01 0.330E+01 -.130E-04 -.103E-03 0.363E-04
0.463E+02 -.760E+02 -.146E+03 -.511E+02 0.826E+02 0.145E+03 0.488E+01 -.663E+01 0.475E+00 -.109E-03 -.331E-04 0.146E-03
-.244E+02 0.751E+02 -.163E+03 0.269E+02 -.829E+02 0.163E+03 -.242E+01 0.780E+01 -.499E+00 0.439E-04 0.162E-04 0.259E-03
0.380E+02 -.175E+01 -.193E+03 -.429E+02 -.103E+01 0.200E+03 0.504E+01 0.271E+01 -.601E+01 0.164E-04 0.519E-04 0.292E-03
-.919E+02 -.577E+01 -.156E+03 0.999E+02 0.655E+01 0.157E+03 -.816E+01 -.652E+00 -.843E+00 -.667E-04 0.524E-04 0.186E-03
-.526E+02 0.203E+02 -.141E+03 0.598E+02 -.240E+02 0.143E+03 -.716E+01 0.378E+01 -.175E+01 -.130E-03 0.543E-04 0.164E-03
0.296E+02 -.306E+02 -.707E+02 -.305E+02 0.308E+02 0.636E+02 0.947E+00 -.176E+00 0.774E+01 -.758E-04 0.756E-04 0.314E-03
-----------------------------------------------------------------------------------------------
-.136E+03 -.337E+02 0.101E+03 0.419E-12 0.220E-12 0.803E-12 0.136E+03 0.338E+02 -.101E+03 -.606E-03 0.133E-02 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.029095 0.084179 0.032544
3.63426 1.19171 7.19257 -0.077156 -0.055139 -0.091497
2.93864 0.84859 14.25078 0.000226 0.020631 0.034176
0.97123 3.85722 3.50329 -0.011307 -0.027765 -0.040553
0.90298 3.70573 10.83359 -0.027446 0.514986 -0.552759
3.41744 3.59745 5.35298 -0.004445 0.009667 -0.096146
3.35854 3.37355 12.57130 0.025096 -0.083553 -0.161496
1.24822 6.13428 8.94548 -0.098872 -0.209841 0.203632
3.69168 6.06675 7.18110 -0.035008 0.005448 0.020587
3.28440 5.73663 14.52350 -0.023952 0.010614 -0.035856
1.09875 8.71490 3.43082 -0.001803 -0.012094 -0.055846
0.85291 8.51974 10.85694 0.521582 -0.241133 0.022797
3.49687 8.47842 5.34982 -0.013064 -0.034102 -0.101113
3.37546 8.15268 12.64288 0.023879 0.057826 -0.095077
6.08082 1.67149 9.05690 0.016259 -0.046703 -0.230359
8.46497 0.94761 7.21716 0.068247 -0.029662 -0.130368
7.93123 1.19067 14.45008 -0.059462 0.007816 0.043074
5.80672 3.57953 3.47663 0.043264 -0.015761 -0.029200
5.83939 4.12208 10.79654 -0.305236 0.846713 -0.244350
8.24510 3.37049 5.37307 0.016858 0.060831 -0.100553
8.16438 3.44160 12.55427 0.044310 0.045621 0.004517
6.15272 6.59847 9.01979 -0.061702 -0.084393 0.098140
8.52731 5.87548 7.14392 0.060703 0.014086 0.004370
7.99630 6.39891 15.22947 0.045605 0.024800 0.055452
5.87792 8.45681 3.45466 0.041622 -0.007215 -0.019724
5.74215 8.99612 10.84903 0.317316 -0.648322 0.545335
8.34349 8.26946 5.30158 -0.000966 0.011475 -0.124004
8.19791 8.35157 12.75335 0.028180 -0.071131 0.089032
9.41210 3.76632 15.24730 -0.002997 0.130519 -0.028908
5.27632 2.07901 15.19208 0.118412 -0.045885 -0.026478
5.61156 4.94246 16.30021 -0.339822 0.069181 -0.281565
0.68906 0.15158 2.41805 -0.010506 -0.018759 0.026040
0.78567 0.28331 10.26951 -0.109176 -0.028442 0.004627
2.92915 2.34931 6.28508 0.005349 0.003801 0.042606
2.93463 1.81495 12.93068 -0.057351 0.002017 -0.051181
1.49618 2.62137 2.51760 0.004506 0.039977 0.016383
1.51343 2.69829 9.71899 -0.030080 -0.156567 -0.058453
4.06631 4.77389 6.27283 0.021639 -0.067029 -0.001329
3.50525 4.24065 13.94774 -0.019917 0.065359 0.009807
4.52441 3.01355 4.30959 0.029093 -0.022239 0.020141
4.36128 3.65678 11.25752 -0.531972 -0.654785 1.274283
2.16173 4.24702 4.55125 -0.036324 0.020333 0.027161
1.92769 3.96527 12.03149 0.030441 0.003248 0.013076
2.59657 0.68791 8.34404 0.015786 -0.004712 -0.004468
1.46384 0.69435 14.92172 -0.057922 -0.006592 -0.006762
0.12807 1.41329 7.87155 -0.028075 0.025492 -0.010217
8.72584 2.25479 15.42807 -0.006658 -0.035430 0.036376
0.48642 5.07362 2.56712 -0.004460 -0.018662 0.029946
0.68239 5.13945 10.10047 -0.274878 0.154149 -0.448556
2.99592 7.23511 6.28094 -0.014296 0.044746 0.000917
3.75507 6.70935 13.28095 0.095180 -0.037739 0.005222
1.60715 7.43449 2.49554 0.003343 0.004114 0.027601
1.39514 7.58721 9.65202 -0.050287 0.129753 0.019781
4.10124 9.67208 6.28252 0.020327 -0.022636 0.031815
3.66017 9.20053 13.85082 0.018175 -0.020620 -0.016830
4.63566 7.89038 4.34491 0.010073 0.003013 0.039962
4.27747 8.48321 11.32740 0.108117 -0.124086 0.082142
2.26703 9.11407 4.49902 -0.013282 0.024521 0.041030
1.82527 8.39085 12.16970 0.014892 -0.116690 -0.020581
2.69151 5.62938 8.39388 0.058709 0.020211 -0.059111
0.27148 6.26216 7.65740 -0.008926 0.061786 -0.069080
9.00794 5.23914 15.91833 0.002321 0.035991 -0.000643
5.42859 9.62889 2.44543 0.011649 -0.014141 0.019199
5.59987 0.78541 10.34024 0.075741 -0.058164 0.250645
7.95691 1.90265 6.00586 -0.025927 0.019851 0.049015
7.64985 1.95712 13.02694 0.015859 0.041556 -0.007636
6.33020 2.31104 2.53359 -0.014613 0.026250 0.014254
6.41125 3.16724 9.60722 0.085017 -0.052882 0.198652
8.55761 4.33848 6.64003 -0.011900 -0.084441 -0.024339
8.98917 4.17945 13.72519 0.035776 -0.038192 -0.020380
9.49345 3.21236 4.35201 0.046558 -0.032956 0.010353
9.21417 3.18482 11.40914 1.091605 -0.322076 -1.716332
6.97112 3.95283 4.55476 -0.038476 0.012954 0.022793
6.87315 4.24597 12.04953 0.026336 0.006189 0.015706
7.38561 0.95345 8.42688 -0.091441 0.025826 0.089601
6.50917 0.95237 15.24579 -0.082208 0.004443 -0.069100
4.94423 1.81539 7.91366 0.080631 0.016401 0.095264
3.82440 1.43811 15.50664 -0.014945 0.004650 -0.089382
5.39188 4.76836 2.47371 -0.006832 -0.005740 -0.002076
5.71996 5.64559 10.25988 -0.193737 0.064587 -0.331968
8.04192 6.78240 5.88734 -0.032734 0.036738 0.012604
8.19439 7.00741 13.70373 0.116582 0.056866 -0.015329
6.37031 7.17392 2.51569 0.011705 0.020795 0.020256
6.31022 8.09821 9.62411 -0.000529 0.128038 -0.040604
8.65981 9.20799 6.59356 0.012583 -0.019599 0.030958
8.64047 9.54072 13.90868 0.054175 -0.032265 -0.039475
9.59077 8.13619 4.28109 0.058320 -0.028194 0.027911
9.11864 8.07752 11.38299 -0.656922 0.472674 1.593221
7.07350 8.86620 4.48648 -0.047931 0.038789 0.008304
6.74995 8.83364 12.16207 0.002856 0.017310 0.000140
7.55532 6.06459 8.42570 -0.023420 -0.006560 0.005128
6.57159 5.61602 15.17376 0.144842 -0.105687 -0.284241
5.06044 6.64361 7.82687 0.013346 0.022241 -0.036554
4.17597 5.69580 15.93085 0.155586 -0.067672 0.026469
5.49048 3.32332 16.19100 0.199695 -0.108878 -0.131419
5.27103 2.59261 13.62154 0.001164 -0.160956 -0.021559
8.07571 7.57935 16.36759 -0.065092 -0.091818 -0.135081
1.18774 3.56160 15.76702 0.056923 0.005330 -0.008748
1.78634 6.29595 14.81913 -0.023164 0.100594 0.090031
6.24306 5.11552 17.80811 -0.239996 0.364272 0.012976
3.91642 6.47191 18.52284 -0.435266 0.316258 -0.053918
0.99677 1.09538 2.51430 0.003607 -0.015854 -0.014813
1.93781 2.90544 1.70088 0.007836 -0.015791 -0.007083
0.92650 5.96792 2.56807 0.010530 0.010879 -0.012990
2.03831 7.68318 1.66149 0.000836 -0.016578 0.001341
5.76374 0.82128 2.53251 0.003600 -0.015054 -0.029437
6.70644 2.57656 1.67841 0.000284 -0.012116 0.000192
5.76637 5.69054 2.53888 0.013943 0.018015 -0.013111
6.75992 7.42664 1.66255 0.004027 -0.020198 0.001511
6.00116 2.20319 13.09103 -0.000305 -0.028761 -0.069702
0.78203 0.13431 14.50405 -0.059150 -0.037116 -0.012654
7.48948 8.35190 16.28002 0.052983 -0.085713 0.000167
1.45511 2.62159 15.81231 0.038677 -0.055700 0.007477
1.21394 5.95877 15.52953 0.175893 -0.074141 0.173901
7.21242 5.19252 17.87470 -0.140214 0.129747 -0.002392
4.76179 6.02183 18.69659 0.060564 0.057143 -0.014000
3.83119 6.47749 17.53791 0.013814 -0.016372 0.716742
-----------------------------------------------------------------------------------
total drift: 0.026418 0.092847 0.004733
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7579493563 eV
energy without entropy= -846.7695452182 energy(sigma->0) = -846.76181464
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.990 0.506 2.128
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.529 2.149
6 0.619 0.975 0.509 2.103
7 0.605 0.925 0.472 2.002
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.620 0.961 0.488 2.069
11 0.627 0.983 0.505 2.115
12 0.619 0.978 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.509 2.107
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.954 0.478 2.053
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 1.032 0.557 2.225
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.943 0.467 2.029
25 0.629 0.982 0.500 2.112
26 0.616 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.602 0.901 0.440 1.943
29 0.624 0.960 0.477 2.060
30 0.629 0.982 0.498 2.109
31 0.623 0.965 0.487 2.074
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 2.980 0.006 4.222
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 4.233
39 1.236 3.004 0.006 4.246
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 1.237 3.005 0.006 4.248
44 1.235 2.991 0.006 4.232
45 1.239 2.973 0.010 4.222
46 1.230 3.004 0.005 4.240
47 1.236 2.962 0.006 4.204
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 2.986 0.005 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 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.996 0.005 4.234
58 1.234 2.992 0.005 4.231
59 1.233 2.989 0.005 4.226
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.946 0.006 4.194
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 1.243 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.245 2.970 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 1.230 2.974 0.005 4.208
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.951 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.205
89 1.233 2.995 0.005 4.233
90 1.229 2.981 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.991 0.006 4.237
93 1.231 3.007 0.005 4.242
94 1.236 2.967 0.005 4.208
95 1.234 3.000 0.005 4.239
96 1.246 2.983 0.010 4.239
97 1.243 2.951 0.011 4.206
98 1.246 2.959 0.011 4.216
99 1.240 2.969 0.010 4.219
100 1.239 2.964 0.010 4.214
101 1.247 2.939 0.015 4.201
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 0.152 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.156 0.006 0.000 0.162
117 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 108.12 239.34 16.12 363.58
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): 1069.126
User time (sec): 897.128
System time (sec): 171.998
Elapsed time (sec): 1070.207
Maximum memory used (kb): 944964.
Average memory used (kb): N/A
Minor page faults: 313048
Major page faults: 0
Voluntary context switches: 24010