iterations/neb0_image03_iter42_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 09:40:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.087 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 0.386 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 0.575 0.507 0.696- 92 1.63 95 1.63 100 1.65 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 0.688 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 0.922 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- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.429 0.584 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 0.632- 114 0.97 10 1.63
100 0.641 0.525 0.760- 115 0.98 31 1.65
101 0.402 0.664 0.790- 116 0.97 117 0.98
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 0.124 0.612 0.663- 99 0.97
115 0.741 0.533 0.763- 100 0.98
116 0.488 0.618 0.798- 101 0.97
117 0.393 0.665 0.749- 101 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.127292260 0.128399010 0.385875680
0.372961410 0.122297560 0.307011420
0.301603690 0.087113810 0.608307750
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344625100 0.346215240 0.536601160
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.337057670 0.588745380 0.619964930
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346353430 0.836696480 0.539660890
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.813936370 0.122173420 0.616789580
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837843510 0.353151600 0.535875920
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.820705380 0.656716950 0.650064870
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.841284010 0.857059410 0.544357980
0.965887430 0.386474480 0.650830220
0.541449690 0.213239010 0.648450250
0.575381170 0.507399940 0.695784560
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301195320 0.186254290 0.551951240
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.359715870 0.435198510 0.595358570
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197805340 0.406923640 0.513553490
0.266469850 0.070596270 0.356161400
0.150290330 0.071256560 0.636932480
0.013143400 0.145037230 0.335993460
0.895488510 0.231394540 0.658528580
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.385218890 0.688480350 0.566860580
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375618200 0.944204200 0.591220650
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187283800 0.861210310 0.519461660
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.924372840 0.537626230 0.679460290
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785049470 0.200824570 0.556049410
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922463350 0.428918600 0.585852220
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705336760 0.435736390 0.514330860
0.757940430 0.097847130 0.359697430
0.668033920 0.097754830 0.650770720
0.507396410 0.186302410 0.337791170
0.392471590 0.147607150 0.661906590
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.840806700 0.719107920 0.584933670
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886702200 0.979101380 0.593688220
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692710340 0.906529250 0.519137110
0.775356140 0.622372230 0.359647080
0.674439630 0.576487090 0.647687750
0.519321740 0.681792840 0.334086530
0.428728880 0.584476210 0.680070640
0.563431620 0.340965660 0.691147650
0.540949000 0.266167310 0.581441160
0.828759830 0.777850890 0.698661080
0.121879920 0.365515010 0.673020690
0.183220860 0.646033510 0.632454290
0.640930530 0.524642440 0.760249560
0.401875180 0.664252810 0.790490220
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
0.615846770 0.226127740 0.558809940
0.080307840 0.013800130 0.619104800
0.768560880 0.857142580 0.694903760
0.149313640 0.269063980 0.674945180
0.124441790 0.611554090 0.662825260
0.740556060 0.532743170 0.763068270
0.488475670 0.617936060 0.798016170
0.393063890 0.664932860 0.748632030
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
0.30160369 0.08711381 0.60830775
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34462510 0.34621524 0.53660116
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33705767 0.58874538 0.61996493
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34635343 0.83669648 0.53966089
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81393637 0.12217342 0.61678958
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83784351 0.35315160 0.53587592
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82070538 0.65671695 0.65006487
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84128401 0.85705941 0.54435798
0.96588743 0.38647448 0.65083022
0.54144969 0.21323901 0.64845025
0.57538117 0.50739994 0.69578456
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30119532 0.18625429 0.55195124
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35971587 0.43519851 0.59535857
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19780534 0.40692364 0.51355349
0.26646985 0.07059627 0.35616140
0.15029033 0.07125656 0.63693248
0.01314340 0.14503723 0.33599346
0.89548851 0.23139454 0.65852858
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38521889 0.68848035 0.56686058
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37561820 0.94420420 0.59122065
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18728380 0.86121031 0.51946166
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92437284 0.53762623 0.67946029
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78504947 0.20082457 0.55604941
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92246335 0.42891860 0.58585222
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70533676 0.43573639 0.51433086
0.75794043 0.09784713 0.35969743
0.66803392 0.09775483 0.65077072
0.50739641 0.18630241 0.33779117
0.39247159 0.14760715 0.66190659
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84080670 0.71910792 0.58493367
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88670220 0.97910138 0.59368822
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69271034 0.90652925 0.51913711
0.77535614 0.62237223 0.35964708
0.67443963 0.57648709 0.64768775
0.51932174 0.68179284 0.33408653
0.42872888 0.58447621 0.68007064
0.56343162 0.34096566 0.69114765
0.54094900 0.26616731 0.58144116
0.82875983 0.77785089 0.69866108
0.12187992 0.36551501 0.67302069
0.18322086 0.64603351 0.63245429
0.64093053 0.52464244 0.76024956
0.40187518 0.66425281 0.79049022
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
0.61584677 0.22612774 0.55880994
0.08030784 0.01380013 0.61910480
0.76856088 0.85714258 0.69490376
0.14931364 0.26906398 0.67494518
0.12444179 0.61155409 0.66282526
0.74055606 0.53274317 0.76306827
0.48847567 0.61793606 0.79801617
0.39306389 0.66493286 0.74863203
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.93892287 0.84886484 14.25123931
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35813725 3.37363209 12.57132026
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28439779 5.73692338 14.52433999
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37497866 8.15303824 12.64300264
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93125645 1.19049690 14.44994891
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.16421527 3.44122220 12.55432957
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.99721585 6.39926011 15.22951175
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.19774060 8.35146115 12.75304456
9.41191620 3.76593100 15.24744213
5.27605904 2.07786915 15.19168495
5.60669824 4.94426738 16.30061802
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93494358 1.81492140 12.93093703
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.50518655 4.24071354 13.94787006
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92747853 3.96519416 12.03136683
2.59656749 0.68791265 8.34403531
1.46447707 0.69434672 14.92185032
0.12807350 1.41328918 7.87154726
8.72592660 2.25478244 15.42779684
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.75369613 6.70877284 13.28022827
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66014394 9.20062787 13.85092820
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82495328 8.39190885 12.16978154
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.00738475 5.23880203 15.91817825
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64977325 1.95689887 13.02694764
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98877807 4.17952009 13.72515834
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87302710 4.24595482 12.04957880
7.38561409 0.95345375 8.42687629
6.50953629 0.95255435 15.24604818
4.94423299 1.81539030 7.91366344
3.82436876 1.43833130 15.50693578
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.19308954 7.00721769 13.70363884
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64030998 9.54067716 13.90873764
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74999122 8.83351110 12.16217809
7.55531834 6.06459417 8.42569670
6.57195558 5.61747468 15.17382135
5.06043722 6.64360761 7.82687232
4.17767140 5.69532322 15.93247733
5.49025800 3.32247850 16.19198598
5.27118016 2.59361944 13.62181744
8.07570099 7.57962798 16.36800821
1.18763694 3.56169522 15.76731336
1.78536269 6.29515725 14.81693672
6.24543218 5.11228382 17.81088341
3.91600035 6.47269194 18.51935192
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
6.00100800 2.20346106 13.09162046
0.78254529 0.13447288 14.50418914
7.48910315 8.35227159 16.27998292
1.45495989 2.62184552 15.81239969
1.21260062 5.95917875 15.52845809
7.21621523 5.19121993 17.87691925
4.75986324 6.02136671 18.69566747
3.83014032 6.47931857 17.53871164
--------------------------------------------------------------------------------------------------------
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 426156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12090. 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) : 0.4235510E+04 (-0.2386663E+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 = 45996.63015211
-Hartree energ DENC = -76100.70850988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10434393
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01949504
eigenvalues EBANDS = -1933.59550947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.50988812 eV
energy without entropy = 4235.49039309 energy(sigma->0) = 4235.50338978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.4665629E+04 (-0.4566354E+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 = 45996.63015211
-Hartree energ DENC = -76100.70850988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10434393
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02296672
eigenvalues EBANDS = -6599.22800623
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.11913695 eV
energy without entropy = -430.14210367 energy(sigma->0) = -430.12679252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129265E+03 (-0.5107115E+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 = 45996.63015211
-Hartree energ DENC = -76100.70850988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10434393
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01205074
eigenvalues EBANDS = -7112.14362043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.04566713 eV
energy without entropy = -943.05771788 energy(sigma->0) = -943.04968405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1224491E+02 (-0.1219953E+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 = 45996.63015211
-Hartree energ DENC = -76100.70850988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10434393
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01197477
eigenvalues EBANDS = -7124.38844995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.29057261 eV
energy without entropy = -955.30254739 energy(sigma->0) = -955.29456421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3969749E+00 (-0.3964579E+00)
number of electron 559.9999784 magnetization
augmentation part 51.8949019 magnetization
Broyden mixing:
rms(total) = 0.81261E+01 rms(broyden)= 0.81205E+01
rms(prec ) = 0.84377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -76100.70850988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.10434393
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01195939
eigenvalues EBANDS = -7124.78540945
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.68754751 eV
energy without entropy = -955.69950690 energy(sigma->0) = -955.69153397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081184E+03 (-0.4706987E+02)
number of electron 559.9999826 magnetization
augmentation part 42.2540303 magnetization
Broyden mixing:
rms(total) = 0.37641E+01 rms(broyden)= 0.37618E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1349
1.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77403.15869561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05035866
PAW double counting = 45917.11313795 -45520.49133685
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5774.44152602
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.56914295 eV
energy without entropy = -847.58073878 energy(sigma->0) = -847.57300823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4634107E+00 (-0.1445935E+01)
number of electron 559.9999828 magnetization
augmentation part 41.5719206 magnetization
Broyden mixing:
rms(total) = 0.14613E+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 = 45996.63015211
-Hartree energ DENC = -77609.69495611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.20745641
PAW double counting = 65594.44093357 -65197.49892276
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5578.91916233
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.10573227 eV
energy without entropy = -847.11732813 energy(sigma->0) = -847.10959755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3324683E+00 (-0.9653223E-01)
number of electron 559.9999828 magnetization
augmentation part 41.7863578 magnetization
Broyden mixing:
rms(total) = 0.59359E+00 rms(broyden)= 0.59358E+00
rms(prec ) = 0.61081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
1.0861 1.0861 2.4984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77704.67239194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.15432196
PAW double counting = 75623.29386180 -75226.40858889
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5487.49938581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77326392 eV
energy without entropy = -846.78485978 energy(sigma->0) = -846.77712920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.4447624E-01 (-0.4094873E-01)
number of electron 559.9999828 magnetization
augmentation part 41.7111981 magnetization
Broyden mixing:
rms(total) = 0.85629E-01 rms(broyden)= 0.85584E-01
rms(prec ) = 0.96075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5011
2.5209 1.0377 1.0377 1.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77826.88120124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.05437577
PAW double counting = 83464.15048338 -83067.84625811
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5370.56510643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72878768 eV
energy without entropy = -846.74038354 energy(sigma->0) = -846.73265296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7051736E-02 (-0.7504430E-02)
number of electron 559.9999828 magnetization
augmentation part 41.6675185 magnetization
Broyden mixing:
rms(total) = 0.60157E-01 rms(broyden)= 0.60128E-01
rms(prec ) = 0.68149E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
2.5529 1.6490 1.0261 1.0261 0.6380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77849.60260045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61440021
PAW double counting = 83038.37984462 -82642.04008203
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5348.44632072
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73583941 eV
energy without entropy = -846.74743527 energy(sigma->0) = -846.73970470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1195238E-04 (-0.6715535E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6811758 magnetization
Broyden mixing:
rms(total) = 0.34775E-01 rms(broyden)= 0.34772E-01
rms(prec ) = 0.43361E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.5110 2.2016 1.0342 1.0342 1.0105 1.0105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77859.46977376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71035244
PAW double counting = 82834.34962863 -82437.93135437
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5338.75359936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73582746 eV
energy without entropy = -846.74742332 energy(sigma->0) = -846.73969275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.1374125E-02 (-0.7042420E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6815118 magnetization
Broyden mixing:
rms(total) = 0.12020E-01 rms(broyden)= 0.12008E-01
rms(prec ) = 0.21056E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4956
2.9273 2.5227 1.1411 1.1411 0.8990 0.9190 0.9190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77875.70892060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85054264
PAW double counting = 82513.68039249 -82117.19750795
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5322.72062712
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.73720159 eV
energy without entropy = -846.74879745 energy(sigma->0) = -846.74106687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.3514036E-02 (-0.4445242E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6866911 magnetization
Broyden mixing:
rms(total) = 0.13604E-01 rms(broyden)= 0.13598E-01
rms(prec ) = 0.17723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
3.1170 2.5433 1.1323 1.1323 1.1430 1.1430 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77888.00276306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91966994
PAW double counting = 82402.81991935 -82006.28610038
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5310.55036043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74071562 eV
energy without entropy = -846.75231148 energy(sigma->0) = -846.74458091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.4252897E-02 (-0.3057667E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6868740 magnetization
Broyden mixing:
rms(total) = 0.96182E-02 rms(broyden)= 0.96097E-02
rms(prec ) = 0.12426E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
3.4278 2.4810 2.0254 1.1326 1.1326 0.9075 1.0374 1.0121 1.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77895.15347637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94373308
PAW double counting = 82449.00397309 -82052.46695035
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5303.43116693
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74496852 eV
energy without entropy = -846.75656438 energy(sigma->0) = -846.74883381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4613162E-02 (-0.1127115E-03)
number of electron 559.9999828 magnetization
augmentation part 41.6841950 magnetization
Broyden mixing:
rms(total) = 0.34518E-02 rms(broyden)= 0.34457E-02
rms(prec ) = 0.54990E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6963
4.7141 2.7426 2.4995 1.0912 1.0912 1.0677 1.0677 0.9063 0.9063 0.8763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77902.90205171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97973469
PAW double counting = 82540.23091086 -82143.70287498
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5295.71421950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.74958168 eV
energy without entropy = -846.76117754 energy(sigma->0) = -846.75344697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2540080E-02 (-0.4490062E-04)
number of electron 559.9999828 magnetization
augmentation part 41.6831647 magnetization
Broyden mixing:
rms(total) = 0.37748E-02 rms(broyden)= 0.37734E-02
rms(prec ) = 0.44586E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7159
5.3026 2.8359 2.4715 1.0453 1.0453 1.2360 1.0136 1.0136 1.1136 0.9263
0.8716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77907.44480996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98471804
PAW double counting = 82567.52096157 -82170.99684456
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5291.17506581
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75212176 eV
energy without entropy = -846.76371762 energy(sigma->0) = -846.75598705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1077405E-02 (-0.2367257E-04)
number of electron 559.9999828 magnetization
augmentation part 41.6831910 magnetization
Broyden mixing:
rms(total) = 0.26252E-02 rms(broyden)= 0.26232E-02
rms(prec ) = 0.30887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6977
5.5993 2.8219 2.4623 1.3601 1.0173 1.0173 1.1658 1.1658 1.0467 1.0467
0.8344 0.8344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77908.64769309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97915733
PAW double counting = 82551.59326950 -82155.07010257
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.96674929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75319917 eV
energy without entropy = -846.76479503 energy(sigma->0) = -846.75706446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2490
total energy-change (2. order) :-0.6490413E-03 (-0.3173511E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6835098 magnetization
Broyden mixing:
rms(total) = 0.14474E-02 rms(broyden)= 0.14472E-02
rms(prec ) = 0.18327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8442
6.7011 3.1349 2.4927 2.4927 0.9706 0.9706 1.1796 1.1796 0.8753 1.0243
1.0243 0.9643 0.9643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77909.29563789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97608389
PAW double counting = 82541.09648661 -82144.57359006
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5289.31610972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75384821 eV
energy without entropy = -846.76544407 energy(sigma->0) = -846.75771350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5965940E-03 (-0.4252587E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6838513 magnetization
Broyden mixing:
rms(total) = 0.71161E-03 rms(broyden)= 0.71078E-03
rms(prec ) = 0.87542E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
7.0497 3.3812 2.5887 2.4787 0.9864 0.9864 1.1837 1.1837 1.0230 1.0230
1.0941 1.0941 0.8624 0.8624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77910.05489224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97327159
PAW double counting = 82533.55804930 -82137.03596174
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.55383068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75444480 eV
energy without entropy = -846.76604067 energy(sigma->0) = -846.75831009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.1067085E-03 (-0.3329843E-05)
number of electron 559.9999828 magnetization
augmentation part 41.6836071 magnetization
Broyden mixing:
rms(total) = 0.68589E-03 rms(broyden)= 0.68474E-03
rms(prec ) = 0.76934E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8082
7.3062 3.5482 2.7983 2.4805 1.2278 1.2278 0.9807 0.9807 1.2087 0.9260
0.9260 1.0421 0.9573 0.8568 0.6567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77910.23429867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97583519
PAW double counting = 82535.24920935 -82138.72723695
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.37697939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75455151 eV
energy without entropy = -846.76614737 energy(sigma->0) = -846.75841680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4385264E-04 (-0.3239592E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6837250 magnetization
Broyden mixing:
rms(total) = 0.58670E-03 rms(broyden)= 0.58667E-03
rms(prec ) = 0.63697E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8206
7.4022 3.7636 2.8143 2.4497 1.7415 0.9688 0.9688 1.2002 1.2002 0.9700
0.9700 1.0554 1.0554 0.8547 0.8573 0.8573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77910.29755441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97592633
PAW double counting = 82534.25748195 -82137.73444549
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.31492272
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75459536 eV
energy without entropy = -846.76619123 energy(sigma->0) = -846.75846065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2343453E-04 (-0.2395985E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6837655 magnetization
Broyden mixing:
rms(total) = 0.25648E-03 rms(broyden)= 0.25634E-03
rms(prec ) = 0.29232E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8852
7.7074 4.5880 2.9313 2.4956 2.2501 0.9825 0.9825 1.1607 1.1607 0.9738
0.9738 1.0901 1.0272 1.0272 1.0116 0.8433 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77910.35077771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97645446
PAW double counting = 82536.67026409 -82140.14657406
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.26290454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75461880 eV
energy without entropy = -846.76621466 energy(sigma->0) = -846.75848409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9465017E-05 (-0.1552468E-06)
number of electron 559.9999828 magnetization
augmentation part 41.6837655 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45996.63015211
-Hartree energ DENC = -77910.41192052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97726626
PAW double counting = 82537.29303560 -82140.76908546
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5288.20284310
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75462826 eV
energy without entropy = -846.76622413 energy(sigma->0) = -846.75849355
--------------------------------------------------------------------------------------------------------
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 -90.3403 2 -90.3170 3 -90.2443 4 -89.9558 5 -90.1147
6 -90.2305 7 -90.4527 8 -90.2118 9 -90.2598 10 -90.3046
11 -89.9280 12 -90.4889 13 -90.2178 14 -90.4023 15 -90.4767
16 -90.3000 17 -91.2352 18 -89.9692 19 -90.4160 20 -90.2025
21 -90.5168 22 -90.2657 23 -90.1909 24 -90.7365 25 -89.9481
26 -90.6071 27 -90.1963 28 -91.2537 29 -90.8493 30 -90.6383
31 -90.6373 32 -75.4396 33 -76.3614 34 -76.1652 35 -76.0494
36 -76.4529 37 -76.1559 38 -76.1572 39 -75.9749 40 -76.0663
41 -76.2598 42 -76.0758 43 -75.7720 44 -76.2182 45 -76.3693
46 -76.2215 47 -76.8270 48 -75.4681 49 -76.0197 50 -76.1168
51 -76.1951 52 -76.4202 53 -76.2378 54 -76.1727 55 -76.2311
56 -76.0540 57 -76.3456 58 -76.0554 59 -76.3803 60 -76.1444
61 -76.0957 62 -76.6019 63 -75.4682 64 -76.5318 65 -76.1473
66 -76.9919 67 -76.5045 68 -76.4524 69 -76.1322 70 -76.6539
71 -76.0777 72 -76.4139 73 -76.0621 74 -76.5860 75 -76.2946
76 -76.8080 77 -76.3083 78 -76.3977 79 -75.4931 80 -76.1360
81 -76.1022 82 -76.5925 83 -76.4866 84 -76.2701 85 -76.1754
86 -77.0045 87 -76.0533 88 -76.6029 89 -76.0442 90 -76.5481
91 -76.2017 92 -76.3530 93 -76.2091 94 -76.4137 95 -76.5507
96 -76.5584 97 -76.3730 98 -76.4117 99 -76.0527 100 -76.4077
101 -74.4800 102 -38.9271 103 -40.6600 104 -38.9628 105 -40.6131
106 -38.9402 107 -40.7069 108 -38.9680 109 -40.6859 110 -40.5060
111 -40.3892 112 -40.5889 113 -40.2959 114 -40.1356 115 -40.6176
116 -38.5743 117 -38.4543
E-fermi : -1.0728 XC(G=0): -6.1418 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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255 -3.1994 2.00000
256 -3.1861 2.00000
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258 -3.1270 2.00000
259 -3.1102 2.00000
260 -3.0954 2.00000
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263 -3.0347 2.00000
264 -3.0199 2.00000
265 -3.0032 2.00000
266 -2.9818 2.00000
267 -2.9618 2.00000
268 -2.8912 2.00000
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270 -2.8353 2.00000
271 -2.8237 2.00000
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275 -2.6608 2.00000
276 -2.5618 2.00000
277 -2.5079 2.00000
278 -2.5047 2.00000
279 -2.4277 2.00000
280 -1.2412 2.00008
281 2.4980 -0.00000
282 3.1301 -0.00000
283 3.6123 -0.00000
284 3.9993 -0.00000
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286 4.4706 0.00000
287 4.5038 0.00000
288 4.5419 0.00000
289 4.5887 0.00000
290 4.8198 0.00000
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292 5.0607 0.00000
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294 5.1787 0.00000
295 5.2278 0.00000
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297 5.3165 0.00000
298 5.3875 0.00000
299 5.4482 0.00000
300 5.5030 0.00000
301 5.5965 0.00000
302 5.6154 0.00000
303 5.7048 0.00000
304 5.7326 0.00000
305 5.8463 0.00000
306 5.8858 0.00000
307 5.9325 0.00000
308 6.0076 0.00000
309 6.0655 0.00000
310 6.0958 0.00000
311 6.1890 0.00000
312 6.2126 0.00000
313 6.2241 0.00000
314 6.2333 0.00000
315 6.3103 0.00000
316 6.3317 0.00000
317 6.3605 0.00000
318 6.4132 0.00000
319 6.4267 0.00000
320 6.4863 0.00000
321 6.5117 0.00000
322 6.5531 0.00000
323 6.5861 0.00000
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325 6.6124 0.00000
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335 6.9045 0.00000
336 6.9219 0.00000
337 6.9558 0.00000
338 7.0052 0.00000
339 7.0418 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
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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 57587.44009 57535.10628-69126.10475 -72.33143 422.58292 -165.20102
Hartree 67514.61676 67219.76695-56823.85050 -0.41030 461.86393 -108.38409
E(xc) -2611.04339 -2609.63254 -2611.13885 0.62477 -0.11639 -0.47360
Local ************************118043.97493 82.05856 -904.60528 239.72069
n-local -800.46465 -794.79888 -781.56212 -10.50910 -5.28558 1.21380
augment 335.28880 332.09011 329.92766 0.65191 1.82828 1.97969
Kinetic 10529.66634 10478.90993 10443.65524 8.24642 28.01202 27.92906
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.3403299 -23.1497636 -41.5011978 8.3308239 4.2798991 -3.2154781
in kB -12.4892276 -16.6734236 -29.8908906 6.0002062 3.0825616 -2.3159212
external PRESSURE = -19.6845139 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 -.255E-01 -.496E-04 -.106E-03 -.278E-03
0.240E+01 0.781E+01 0.231E+03 -.255E+01 -.760E+01 -.231E+03 0.759E-01 -.262E+00 -.302E+00 0.587E-05 -.301E-04 0.173E-03
0.460E+02 0.565E+02 -.454E+03 -.457E+02 -.576E+02 0.454E+03 -.260E+00 0.116E+01 -.208E-01 0.793E-04 -.238E-03 0.425E-03
0.239E+01 -.910E+01 0.508E+03 -.272E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.147E+01 -.425E-04 -.159E-04 0.191E-03
0.169E+02 -.106E+01 -.773E+02 -.141E+02 0.231E+01 0.779E+02 -.278E+01 -.742E+00 -.109E+01 -.721E-04 -.459E-05 -.420E-03
0.818E+01 0.268E+00 0.375E+03 -.800E+01 -.873E-01 -.375E+03 -.184E+00 -.170E+00 0.300E+00 -.279E-04 -.605E-04 0.460E-03
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-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.978E-06 -.654E-04 -.279E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.305E-04 -.391E-04 -.914E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.246E-04 -.393E-04 0.148E-05
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.293E-04 0.800E-04 -.159E-03
-.332E+02 0.388E+02 -.272E+02 0.389E+02 -.419E+02 0.228E+02 -.573E+01 0.301E+01 0.440E+01 0.365E-04 -.604E-04 -.195E-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 -.118E-04 -.100E-03 0.400E-04
0.463E+02 -.760E+02 -.146E+03 -.511E+02 0.825E+02 0.145E+03 0.488E+01 -.662E+01 0.478E+00 -.103E-03 -.360E-04 0.145E-03
-.244E+02 0.751E+02 -.163E+03 0.269E+02 -.830E+02 0.163E+03 -.242E+01 0.781E+01 -.498E+00 0.403E-04 0.195E-04 0.257E-03
0.380E+02 -.190E+01 -.193E+03 -.428E+02 -.863E+00 0.200E+03 0.503E+01 0.270E+01 -.600E+01 0.176E-04 0.544E-04 0.286E-03
-.916E+02 -.587E+01 -.156E+03 0.995E+02 0.666E+01 0.157E+03 -.811E+01 -.662E+00 -.835E+00 -.630E-04 0.516E-04 0.182E-03
-.525E+02 0.204E+02 -.141E+03 0.598E+02 -.242E+02 0.143E+03 -.715E+01 0.380E+01 -.178E+01 -.124E-03 0.518E-04 0.161E-03
0.297E+02 -.307E+02 -.701E+02 -.307E+02 0.309E+02 0.628E+02 0.968E+00 -.187E+00 0.786E+01 -.754E-04 0.755E-04 0.304E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.338E+02 0.101E+03 -.227E-12 0.490E-12 -.117E-11 0.137E+03 0.339E+02 -.101E+03 -.570E-03 0.129E-02 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.028689 0.084158 0.032450
3.63426 1.19171 7.19257 -0.076990 -0.054980 -0.091615
2.93892 0.84886 14.25124 0.001362 0.018180 0.023734
0.97123 3.85722 3.50329 -0.011343 -0.027744 -0.040653
0.90298 3.70573 10.83359 -0.036717 0.513116 -0.559150
3.41744 3.59745 5.35298 -0.004405 0.009682 -0.096280
3.35814 3.37363 12.57132 0.037499 -0.081496 -0.164718
1.24822 6.13428 8.94548 -0.099008 -0.211185 0.202863
3.69168 6.06675 7.18110 -0.034699 0.005477 0.020373
3.28440 5.73692 14.52434 -0.024093 -0.007400 -0.067932
1.09875 8.71490 3.43082 -0.001846 -0.011979 -0.055929
0.85291 8.51974 10.85694 0.516262 -0.237052 0.017131
3.49687 8.47842 5.34982 -0.013008 -0.034011 -0.101267
3.37498 8.15304 12.64300 0.031325 0.054222 -0.102517
6.08082 1.67149 9.05690 0.016514 -0.045572 -0.230345
8.46497 0.94761 7.21716 0.068195 -0.029499 -0.130397
7.93126 1.19050 14.44995 -0.056809 0.012352 0.048207
5.80672 3.57953 3.47663 0.043323 -0.015767 -0.029388
5.83939 4.12208 10.79654 -0.304408 0.846459 -0.241695
8.24510 3.37049 5.37307 0.016820 0.060865 -0.100664
8.16422 3.44122 12.55433 0.044302 0.058510 0.002923
6.15272 6.59847 9.01979 -0.061899 -0.085452 0.098633
8.52731 5.87548 7.14392 0.060330 0.014011 0.004284
7.99722 6.39926 15.22951 0.000414 0.014404 0.070434
5.87792 8.45681 3.45466 0.041664 -0.007156 -0.019880
5.74215 8.99612 10.84903 0.318396 -0.648444 0.546589
8.34349 8.26946 5.30158 -0.001007 0.011544 -0.124145
8.19774 8.35146 12.75304 0.032170 -0.076855 0.105371
9.41192 3.76593 15.24744 -0.011333 0.146590 -0.037682
5.27606 2.07787 15.19168 0.143112 0.017991 0.011785
5.60670 4.94427 16.30062 -0.043296 -0.038559 -0.205261
0.68906 0.15158 2.41805 -0.010472 -0.018752 0.026002
0.78567 0.28331 10.26951 -0.109616 -0.028088 0.003303
2.92915 2.34931 6.28508 0.005330 0.003829 0.042582
2.93494 1.81492 12.93094 -0.058003 0.004233 -0.051498
1.49618 2.62137 2.51760 0.004524 0.040041 0.016337
1.51343 2.69829 9.71899 -0.029697 -0.156402 -0.058400
4.06631 4.77389 6.27283 0.021590 -0.066925 -0.001326
3.50519 4.24071 13.94787 -0.020773 0.084965 0.027157
4.52441 3.01355 4.30959 0.029046 -0.022179 0.020143
4.36128 3.65678 11.25752 -0.538296 -0.655476 1.278311
2.16173 4.24702 4.55125 -0.036312 0.020388 0.027132
1.92748 3.96519 12.03137 0.036176 0.004469 0.020912
2.59657 0.68791 8.34404 0.015767 -0.004736 -0.004448
1.46448 0.69435 14.92185 -0.070925 -0.008546 -0.001464
0.12807 1.41329 7.87155 -0.028016 0.025562 -0.010328
8.72593 2.25478 15.42780 -0.007092 -0.045941 0.036785
0.48642 5.07362 2.56712 -0.004418 -0.018596 0.029899
0.68239 5.13945 10.10047 -0.274314 0.154724 -0.448765
2.99592 7.23511 6.28094 -0.014350 0.044765 0.000934
3.75370 6.70877 13.28023 0.100603 -0.031710 0.020263
1.60715 7.43449 2.49554 0.003375 0.004150 0.027513
1.39514 7.58721 9.65202 -0.049693 0.130440 0.022095
4.10124 9.67208 6.28252 0.020297 -0.022621 0.031774
3.66014 9.20063 13.85093 0.020448 -0.022331 -0.013719
4.63566 7.89038 4.34491 0.010027 0.003055 0.039959
4.27747 8.48321 11.32740 0.101509 -0.126010 0.090155
2.26703 9.11407 4.49902 -0.013269 0.024546 0.041000
1.82495 8.39191 12.16978 0.019996 -0.119535 -0.016074
2.69151 5.62938 8.39388 0.058473 0.020434 -0.058969
0.27148 6.26216 7.65740 -0.008604 0.062053 -0.068817
9.00738 5.23880 15.91818 0.023247 0.033887 0.003679
5.42859 9.62889 2.44543 0.011626 -0.014144 0.019180
5.59987 0.78541 10.34024 0.075810 -0.058912 0.251134
7.95691 1.90265 6.00586 -0.025907 0.019881 0.048970
7.64977 1.95690 13.02695 0.013719 0.039191 -0.010400
6.33020 2.31104 2.53359 -0.014637 0.026330 0.014269
6.41125 3.16724 9.60722 0.084866 -0.053590 0.197657
8.55761 4.33848 6.64003 -0.011825 -0.084309 -0.024368
8.98878 4.17952 13.72516 0.041200 -0.043613 -0.015093
9.49345 3.21236 4.35201 0.046577 -0.032899 0.010316
9.21417 3.18482 11.40914 1.090285 -0.322862 -1.715256
6.97112 3.95283 4.55476 -0.038448 0.013008 0.022785
6.87303 4.24595 12.04958 0.029973 0.002274 0.014829
7.38561 0.95345 8.42688 -0.091399 0.025697 0.089509
6.50954 0.95255 15.24605 -0.086304 -0.006003 -0.072665
4.94423 1.81539 7.91366 0.080473 0.016274 0.095120
3.82437 1.43833 15.50694 -0.028989 -0.009936 -0.088488
5.39188 4.76836 2.47371 -0.006866 -0.005672 -0.002086
5.71996 5.64559 10.25988 -0.193874 0.065615 -0.333009
8.04192 6.78240 5.88734 -0.032679 0.036786 0.012571
8.19309 7.00722 13.70364 0.131777 0.071705 -0.030713
6.37031 7.17392 2.51569 0.011681 0.020872 0.020227
6.31022 8.09821 9.62411 -0.000510 0.128656 -0.040152
8.65981 9.20799 6.59356 0.012615 -0.019587 0.030926
8.64031 9.54068 13.90874 0.058028 -0.039142 -0.044128
9.59077 8.13619 4.28109 0.058339 -0.028153 0.027873
9.11864 8.07752 11.38299 -0.655267 0.471234 1.590105
7.07350 8.86620 4.48648 -0.047901 0.038823 0.008293
6.74999 8.83351 12.16218 -0.007049 0.021462 -0.007768
7.55532 6.06459 8.42570 -0.023230 -0.006355 0.004893
6.57196 5.61747 15.17382 0.078686 -0.138712 -0.226350
5.06044 6.64361 7.82687 0.013239 0.022427 -0.036739
4.17767 5.69532 15.93248 -0.003092 -0.002731 -0.043319
5.49026 3.32248 16.19199 0.186723 -0.072832 -0.152320
5.27118 2.59362 13.62182 -0.000678 -0.169671 -0.019313
8.07570 7.57963 16.36801 -0.064933 -0.077381 -0.138687
1.18764 3.56170 15.76731 0.055457 0.012012 -0.009593
1.78536 6.29516 14.81694 -0.029116 0.091731 0.127757
6.24543 5.11228 17.81088 -0.240814 0.371804 -0.064803
3.91600 6.47269 18.51935 -0.437307 0.324540 0.127640
0.99677 1.09538 2.51430 0.003602 -0.015794 -0.014881
1.93781 2.90544 1.70088 0.007823 -0.015757 -0.007134
0.92650 5.96792 2.56807 0.010510 0.010900 -0.013040
2.03831 7.68318 1.66149 0.000816 -0.016510 0.001337
5.76374 0.82128 2.53251 0.003624 -0.014962 -0.029518
6.70644 2.57656 1.67841 0.000298 -0.012073 0.000064
5.76637 5.69054 2.53888 0.013962 0.018051 -0.013179
6.75992 7.42664 1.66255 0.004054 -0.020160 0.001426
6.00101 2.20346 13.09162 0.002133 -0.028607 -0.075833
0.78255 0.13447 14.50419 -0.059894 -0.036399 -0.012730
7.48910 8.35227 16.27998 0.063424 -0.099610 0.000677
1.45496 2.62185 15.81240 0.041855 -0.063565 0.008581
1.21260 5.95918 15.52846 0.188734 -0.065924 0.154830
7.21622 5.19122 17.87692 -0.219347 0.123468 -0.027946
4.75986 6.02137 18.69567 0.075110 0.051180 -0.020758
3.83014 6.47932 17.53871 0.006972 -0.016157 0.551914
-----------------------------------------------------------------------------------
total drift: 0.026037 0.087213 0.011793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.7546282643 eV
energy without entropy= -846.7662241260 energy(sigma->0) = -846.75849355
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.507 2.129
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 2.001
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.619 0.960 0.487 2.067
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.513 2.111
13 0.619 0.975 0.508 2.102
14 0.621 0.977 0.508 2.106
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 0.944 0.468 2.030
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 0.441 1.943
29 0.624 0.959 0.477 2.060
30 0.629 0.982 0.498 2.109
31 0.622 0.963 0.485 2.070
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 4.245
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 2.963 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 2.947 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 4.215
91 1.231 3.008 0.005 4.244
92 1.240 2.989 0.006 4.236
93 1.231 3.007 0.005 4.242
94 1.236 2.969 0.005 4.210
95 1.234 2.998 0.005 4.237
96 1.246 2.983 0.010 4.239
97 1.243 2.951 0.011 4.205
98 1.246 2.959 0.011 4.216
99 1.240 2.969 0.010 4.219
100 1.239 2.962 0.010 4.211
101 1.247 2.942 0.015 4.203
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 0.151 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 0.149 0.006 0.000 0.155
116 0.156 0.006 0.000 0.162
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.34 16.12 363.57
total amount of memory used by VASP MPI-rank0 426156. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12090. 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): 1007.987
User time (sec): 827.985
System time (sec): 180.002
Elapsed time (sec): 1009.265
Maximum memory used (kb): 941764.
Average memory used (kb): N/A
Minor page faults: 319917
Major page faults: 0
Voluntary context switches: 23451