./iterations/neb0_image03_iter70_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 22:18:00
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 0.300 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 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66
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 0.347 0.837 0.539- 57 1.62 51 1.62 55 1.62 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 0.123 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 0.839 0.354 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.822 0.655 0.649- 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 1.67
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.842 0.858 0.544- 90 1.64 82 1.64 88 1.67 86 1.72
29 0.967 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.542 0.213 0.648- 95 1.62 78 1.62 96 1.65 76 1.67
31 0.575 0.509 0.693- 92 1.63 95 1.63 94 1.63 100 1.65
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 0.298 0.185 0.551- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.62 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.198 0.407 0.513- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.148 0.071 0.636- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.895 0.232 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 0.388 0.689 0.566- 14 1.62 10 1.64
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.375 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- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.187 0.857 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 0.926 0.537 0.680- 29 1.66 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 0.202 0.556- 17 1.64 21 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 0.925 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 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.706 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 0.096 0.650- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.661- 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 0.846 0.720 0.585- 28 1.64 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 0.980 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 1.67
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.678 0.571 0.644- 24 1.63 31 1.63
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.430 0.586 0.679- 31 1.63 10 1.66
95 0.569 0.341 0.690- 30 1.62 31 1.63
96 0.539 0.261 0.580- 110 0.99 30 1.65
97 0.827 0.775 0.698- 112 0.97 24 1.64
98 0.123 0.365 0.672- 113 0.98 29 1.62
99 0.185 0.649 0.634- 114 0.97 10 1.63
100 0.634 0.540 0.757- 115 0.97 31 1.65
101 0.400 0.656 0.795- 116 0.98 117 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 0.224 0.558- 96 0.99
111 0.078 0.013 0.619- 45 0.98
112 0.770 0.856 0.695- 97 0.97
113 0.150 0.268 0.675- 98 0.98
114 0.134 0.610 0.666- 99 0.97
115 0.734 0.541 0.761- 100 0.97
116 0.495 0.625 0.801- 101 0.98
117 0.396 0.658 0.753- 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
0.299981580 0.087108970 0.607876280
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344122160 0.344942180 0.536098850
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.336737920 0.589914600 0.619105820
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.346676700 0.836562180 0.539374560
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814186320 0.122975040 0.617026700
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.838529890 0.354462210 0.536035430
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.821971690 0.654949190 0.649301650
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.842082940 0.857658230 0.544482060
0.966840370 0.387053820 0.650879230
0.541843280 0.212526150 0.647661370
0.574827920 0.508570250 0.692664300
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.298340440 0.185429210 0.551181810
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.358346280 0.435977870 0.594517780
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197947280 0.407184980 0.513286270
0.266469850 0.070596270 0.356161400
0.148397390 0.070703120 0.636292570
0.013143400 0.145037230 0.335993460
0.894950430 0.232329710 0.658969400
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.387515760 0.688758140 0.566420510
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.374661550 0.944419080 0.590888600
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.187206120 0.856506290 0.519218110
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.925826550 0.537425810 0.679700570
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.785342910 0.202349170 0.556439600
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.924734780 0.429107240 0.585764180
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.705573570 0.436293910 0.514403170
0.757940430 0.097847130 0.359697430
0.667586910 0.096429820 0.650248620
0.507396410 0.186302410 0.337791170
0.391593190 0.148933170 0.661158860
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.845628540 0.719777980 0.584797130
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886993930 0.980008160 0.593679090
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692925240 0.906525930 0.519230760
0.775356140 0.622372230 0.359647080
0.677813100 0.570789050 0.644136220
0.519321740 0.681792840 0.334086530
0.429629400 0.585559550 0.678648820
0.569069060 0.341159970 0.689656400
0.538666180 0.261239440 0.580030530
0.827326200 0.774950140 0.698131510
0.123345840 0.365155410 0.672427130
0.184951320 0.649209760 0.634493530
0.634248780 0.540183290 0.757078240
0.400147220 0.655763060 0.794844780
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
0.615943260 0.224374870 0.557675220
0.077786120 0.012969580 0.618893420
0.769537450 0.855747440 0.694784920
0.149959180 0.268459210 0.674683760
0.134146370 0.609518980 0.666278430
0.733804820 0.540926970 0.761111670
0.494744510 0.625198400 0.800868760
0.395816650 0.657947780 0.752566220
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
0.29998158 0.08710897 0.60787628
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34412216 0.34494218 0.53609885
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33673792 0.58991460 0.61910582
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34667670 0.83656218 0.53937456
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81418632 0.12297504 0.61702670
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83852989 0.35446221 0.53603543
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.82197169 0.65494919 0.64930165
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84208294 0.85765823 0.54448206
0.96684037 0.38705382 0.65087923
0.54184328 0.21252615 0.64766137
0.57482792 0.50857025 0.69266430
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.29834044 0.18542921 0.55118181
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35834628 0.43597787 0.59451778
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19794728 0.40718498 0.51328627
0.26646985 0.07059627 0.35616140
0.14839739 0.07070312 0.63629257
0.01314340 0.14503723 0.33599346
0.89495043 0.23232971 0.65896940
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.38751576 0.68875814 0.56642051
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37466155 0.94441908 0.59088860
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18720612 0.85650629 0.51921811
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92582655 0.53742581 0.67970057
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78534291 0.20234917 0.55643960
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92473478 0.42910724 0.58576418
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70557357 0.43629391 0.51440317
0.75794043 0.09784713 0.35969743
0.66758691 0.09642982 0.65024862
0.50739641 0.18630241 0.33779117
0.39159319 0.14893317 0.66115886
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.84562854 0.71977798 0.58479713
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88699393 0.98000816 0.59367909
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69292524 0.90652593 0.51923076
0.77535614 0.62237223 0.35964708
0.67781310 0.57078905 0.64413622
0.51932174 0.68179284 0.33408653
0.42962940 0.58555955 0.67864882
0.56906906 0.34115997 0.68965640
0.53866618 0.26123944 0.58003053
0.82732620 0.77495014 0.69813151
0.12334584 0.36515541 0.67242713
0.18495132 0.64920976 0.63449353
0.63424878 0.54018329 0.75707824
0.40014722 0.65576306 0.79484478
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
0.61594326 0.22437487 0.55767522
0.07778612 0.01296958 0.61889342
0.76953745 0.85574744 0.69478492
0.14995918 0.26845921 0.67468376
0.13414637 0.60951898 0.66627843
0.73380482 0.54092697 0.76111167
0.49474451 0.62519840 0.80086876
0.39581665 0.65794778 0.75256622
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.92311651 0.84881768 14.24113097
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35323645 3.36122698 12.55955231
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.28128205 5.74831664 14.50421304
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.37812870 8.15172958 12.63629459
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93369204 1.19830814 14.45550408
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.17090358 3.45399320 12.55806652
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
8.00955518 6.38203449 15.21163128
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.20552563 8.35729624 12.75595147
9.42120195 3.77157628 15.24859032
5.27989431 2.07092281 15.17320332
5.60130720 4.95567126 16.22751757
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.90712472 1.80688156 12.91291107
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.49184082 4.24830788 13.92817230
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92886164 3.96774074 12.02510648
2.59656749 0.68791265 8.34403531
1.44603166 0.68895383 14.90685872
0.12807350 1.41328918 7.87154726
8.72068337 2.26389504 15.43812423
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.77607757 6.71147972 13.26991845
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.65082203 9.20272173 13.84314904
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.82419634 8.34607137 12.16407573
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
9.02155017 5.23684907 15.92380745
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.65263262 1.97175506 13.03608889
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
9.01091161 4.18135826 13.72309576
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.87533465 4.25138747 12.05127286
7.38561409 0.95345375 8.42687629
6.50518048 0.93964302 15.23381659
4.94423299 1.81539030 7.91366344
3.81580935 1.45125247 15.48941820
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.24007509 7.01374697 13.70044003
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.64315269 9.54951311 13.90852374
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.75208527 8.83347875 12.16437209
7.55531834 6.06459417 8.42569670
6.60482775 5.56195116 15.09061724
5.06043722 6.64360761 7.82687232
4.18644636 5.70587963 15.89916739
5.54519102 3.32437192 16.15704945
5.24893563 2.54560070 13.58876965
8.06173124 7.55136215 16.35560161
1.20192134 3.55819116 15.75340762
1.80222485 6.32610765 14.86471138
6.18032307 5.26371884 17.73658674
3.89916256 6.38996510 18.62136916
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
6.00194823 2.18638053 13.06503660
0.75797284 0.12637974 14.49923700
7.49861916 8.33867689 16.27719877
1.46125024 2.61595245 15.80627523
1.30716516 5.93934799 15.60935785
7.15042898 5.27096549 17.83108065
4.82094882 6.09213327 18.76249703
3.85696410 6.41125371 17.63088058
--------------------------------------------------------------------------------------------------------
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 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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 1350
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) : 0.4236380E+04 (-0.2386738E+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 = 46226.03860607
-Hartree energ DENC = -76329.58785337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15588471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01643330
eigenvalues EBANDS = -1933.30306701
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.37992010 eV
energy without entropy = 4236.36348680 energy(sigma->0) = 4236.37444233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.4667694E+04 (-0.4568065E+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 = 46226.03860607
-Hartree energ DENC = -76329.58785337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15588471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02255980
eigenvalues EBANDS = -6601.00329091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.31417730 eV
energy without entropy = -431.33673710 energy(sigma->0) = -431.32169723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5118796E+03 (-0.5096887E+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 = 46226.03860607
-Hartree energ DENC = -76329.58785337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15588471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01174049
eigenvalues EBANDS = -7112.87203845
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -943.19374414 eV
energy without entropy = -943.20548463 energy(sigma->0) = -943.19765764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1215833E+02 (-0.1211309E+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 = 46226.03860607
-Hartree energ DENC = -76329.58785337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15588471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01171266
eigenvalues EBANDS = -7125.03034514
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35207866 eV
energy without entropy = -955.36379133 energy(sigma->0) = -955.35598288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3993472E+00 (-0.3988247E+00)
number of electron 559.9999823 magnetization
augmentation part 51.8826111 magnetization
Broyden mixing:
rms(total) = 0.81260E+01 rms(broyden)= 0.81204E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -76329.58785337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.15588471
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01170760
eigenvalues EBANDS = -7125.42968731
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.75142590 eV
energy without entropy = -955.76313349 energy(sigma->0) = -955.75532843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079857E+03 (-0.4702189E+02)
number of electron 559.9999859 magnetization
augmentation part 42.2472447 magnetization
Broyden mixing:
rms(total) = 0.37644E+01 rms(broyden)= 0.37621E+01
rms(prec ) = 0.37971E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
1.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -77631.49775561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.06146416
PAW double counting = 45927.93376284 -45531.29783001
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5775.73274531
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.76573105 eV
energy without entropy = -847.77732686 energy(sigma->0) = -847.76959632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4596236E+00 (-0.1448172E+01)
number of electron 559.9999861 magnetization
augmentation part 41.5647093 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= 1.2790
1.2790 1.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -77838.39568334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.23428135
PAW double counting = 65627.87506846 -65230.91925754
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5579.86788932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.30610746 eV
energy without entropy = -847.31770331 energy(sigma->0) = -847.30997274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3352717E+00 (-0.9709905E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7803993 magnetization
Broyden mixing:
rms(total) = 0.59325E+00 rms(broyden)= 0.59323E+00
rms(prec ) = 0.61049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5557
1.0858 1.0858 2.4954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -77933.44778324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.18018179
PAW double counting = 75667.82203488 -75270.92061166
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5488.37203046
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.97083577 eV
energy without entropy = -846.98243162 energy(sigma->0) = -846.97470105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.4669054E-01 (-0.4083808E-01)
number of electron 559.9999860 magnetization
augmentation part 41.7048836 magnetization
Broyden mixing:
rms(total) = 0.85405E-01 rms(broyden)= 0.85357E-01
rms(prec ) = 0.95986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
2.5224 1.0363 1.0363 1.3934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78055.56538327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07383692
PAW double counting = 83503.41313204 -83107.09152679
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5371.52157706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.92414523 eV
energy without entropy = -846.93574109 energy(sigma->0) = -846.92801052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.7136265E-02 (-0.7460618E-02)
number of electron 559.9999860 magnetization
augmentation part 41.6614201 magnetization
Broyden mixing:
rms(total) = 0.60271E-01 rms(broyden)= 0.60241E-01
rms(prec ) = 0.68340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3770
2.5549 1.6312 1.0227 1.0227 0.6534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78078.31230253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.64134490
PAW double counting = 83102.84364157 -82706.48718975
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5349.38414861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93128149 eV
energy without entropy = -846.94287736 energy(sigma->0) = -846.93514678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1562168E-03 (-0.6817863E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6751379 magnetization
Broyden mixing:
rms(total) = 0.34584E-01 rms(broyden)= 0.34581E-01
rms(prec ) = 0.43251E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.5056 2.2301 1.0364 1.0364 1.0070 1.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78088.31059402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73820998
PAW double counting = 82895.47814201 -82499.04177974
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -5339.56278886
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93143771 eV
energy without entropy = -846.94303358 energy(sigma->0) = -846.93530300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1690822E-02 (-0.6965499E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6750459 magnetization
Broyden mixing:
rms(total) = 0.11900E-01 rms(broyden)= 0.11888E-01
rms(prec ) = 0.20941E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
2.9420 2.5227 1.1442 1.1442 0.9087 0.9176 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78104.82664836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88273820
PAW double counting = 82563.85171057 -82167.34906561
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.25923626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93312853 eV
energy without entropy = -846.94472440 energy(sigma->0) = -846.93699382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.3808299E-02 (-0.4586812E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6803560 magnetization
Broyden mixing:
rms(total) = 0.13569E-01 rms(broyden)= 0.13563E-01
rms(prec ) = 0.17632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5005
3.1223 2.5428 1.1215 1.1215 1.1482 1.1482 0.8996 0.8996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78117.10969319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95079633
PAW double counting = 82458.41090333 -82061.85759705
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5311.09871917
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.93693683 eV
energy without entropy = -846.94853270 energy(sigma->0) = -846.94080212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4429405E-02 (-0.2996904E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6802864 magnetization
Broyden mixing:
rms(total) = 0.95077E-02 rms(broyden)= 0.94994E-02
rms(prec ) = 0.12294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5757
3.4220 2.4800 2.0281 1.1358 1.1358 0.9118 1.0449 1.0114 1.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78124.17832672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97424600
PAW double counting = 82506.57805918 -82110.02321973
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5304.05949790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94136624 eV
energy without entropy = -846.95296210 energy(sigma->0) = -846.94523152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.4678147E-02 (-0.1123093E-03)
number of electron 559.9999860 magnetization
augmentation part 41.6776369 magnetization
Broyden mixing:
rms(total) = 0.34186E-02 rms(broyden)= 0.34124E-02
rms(prec ) = 0.54442E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7021
4.7675 2.7441 2.4987 1.0920 1.0920 1.0673 1.0673 0.9137 0.9137 0.8651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78131.85247341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00994130
PAW double counting = 82597.27013318 -82200.72419234
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5296.41682603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94604438 eV
energy without entropy = -846.95764025 energy(sigma->0) = -846.94990967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2515125E-02 (-0.4391643E-04)
number of electron 559.9999860 magnetization
augmentation part 41.6766195 magnetization
Broyden mixing:
rms(total) = 0.37668E-02 rms(broyden)= 0.37654E-02
rms(prec ) = 0.44472E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7185
5.3146 2.8324 2.4717 1.0513 1.0513 1.2425 1.0100 1.0100 1.1125 0.8665
0.9402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78136.33443255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01468147
PAW double counting = 82623.20585296 -82226.66376936
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5291.93826495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94855951 eV
energy without entropy = -846.96015538 energy(sigma->0) = -846.95242480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1081734E-02 (-0.2337135E-04)
number of electron 559.9999860 magnetization
augmentation part 41.6766595 magnetization
Broyden mixing:
rms(total) = 0.26326E-02 rms(broyden)= 0.26307E-02
rms(prec ) = 0.31026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6983
5.5824 2.8213 2.4575 1.4219 1.0196 1.0196 1.1451 1.1451 1.0458 1.0458
0.8380 0.8380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78137.46255488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00892141
PAW double counting = 82606.92876195 -82210.38762444
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.80451821
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.94964124 eV
energy without entropy = -846.96123711 energy(sigma->0) = -846.95350653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.6835306E-03 (-0.3296184E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6769852 magnetization
Broyden mixing:
rms(total) = 0.14224E-02 rms(broyden)= 0.14222E-02
rms(prec ) = 0.18078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8427
6.6975 3.1411 2.4871 2.4871 0.9693 0.9693 1.1656 1.1656 0.8754 1.0154
1.0154 0.9833 0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78138.13041001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00578322
PAW double counting = 82595.81634805 -82199.27545078
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5290.13396819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95032477 eV
energy without entropy = -846.96192064 energy(sigma->0) = -846.95419006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.5784718E-03 (-0.4182677E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6772980 magnetization
Broyden mixing:
rms(total) = 0.69276E-03 rms(broyden)= 0.69192E-03
rms(prec ) = 0.86254E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8500
7.0499 3.4283 2.6056 2.4915 0.9872 0.9872 1.1891 1.1891 1.0192 1.0192
1.0983 1.0983 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78138.88427911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00332059
PAW double counting = 82589.42746162 -82192.88735228
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.37742699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95090324 eV
energy without entropy = -846.96249911 energy(sigma->0) = -846.95476853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1166925E-03 (-0.3147490E-05)
number of electron 559.9999860 magnetization
augmentation part 41.6770509 magnetization
Broyden mixing:
rms(total) = 0.67724E-03 rms(broyden)= 0.67616E-03
rms(prec ) = 0.75740E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8149
7.3187 3.5936 2.8093 2.4838 1.2134 1.2134 0.9796 0.9796 1.2047 1.0686
0.9192 0.9192 0.9584 0.8351 0.7261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78139.07775833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00579429
PAW double counting = 82590.72169110 -82194.18155725
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.18656268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95101994 eV
energy without entropy = -846.96261580 energy(sigma->0) = -846.95488523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3944991E-04 (-0.3567865E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6771937 magnetization
Broyden mixing:
rms(total) = 0.59563E-03 rms(broyden)= 0.59560E-03
rms(prec ) = 0.64377E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8167
7.3500 3.7612 2.8128 2.4516 1.7382 0.9692 0.9692 1.1713 1.1713 0.9777
0.9777 1.0475 1.0475 0.8653 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78139.13939542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00567861
PAW double counting = 82589.90299606 -82193.36174433
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.12596723
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95105939 eV
energy without entropy = -846.96265525 energy(sigma->0) = -846.95492468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2033629E-04 (-0.2064124E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6772321 magnetization
Broyden mixing:
rms(total) = 0.27919E-03 rms(broyden)= 0.27909E-03
rms(prec ) = 0.31530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.7356 4.6385 2.9439 2.4956 2.2587 0.9863 0.9863 1.1593 1.1593 0.9904
0.9904 1.0245 1.0245 1.0897 1.0052 0.8532 0.8532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78139.18589591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00622792
PAW double counting = 82592.41095834 -82195.86914949
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.08059350
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95107972 eV
energy without entropy = -846.96267559 energy(sigma->0) = -846.95494501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9637391E-05 (-0.1642381E-06)
number of electron 559.9999860 magnetization
augmentation part 41.6772321 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46226.03860607
-Hartree energ DENC = -78139.25735736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00716407
PAW double counting = 82593.09832916 -82196.55625714
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5289.01034102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95108936 eV
energy without entropy = -846.96268523 energy(sigma->0) = -846.95495465
--------------------------------------------------------------------------------------------------------
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 -90.3474 2 -90.3184 3 -90.2799 4 -89.9513 5 -90.0910
6 -90.2275 7 -90.4547 8 -90.1936 9 -90.2548 10 -90.3001
11 -89.9238 12 -90.4822 13 -90.2147 14 -90.3941 15 -90.4835
16 -90.3007 17 -91.2439 18 -89.9655 19 -90.4314 20 -90.1993
21 -90.5183 22 -90.2658 23 -90.1850 24 -90.7247 25 -89.9447
26 -90.6255 27 -90.1930 28 -91.2364 29 -90.8281 30 -90.6963
31 -90.5681 32 -75.4353 33 -76.3867 34 -76.1640 35 -76.0566
36 -76.4477 37 -76.1530 38 -76.1535 39 -75.9776 40 -76.0629
41 -76.2702 42 -76.0718 43 -75.7600 44 -76.2219 45 -76.3719
46 -76.2250 47 -76.8234 48 -75.4629 49 -75.9991 50 -76.1124
51 -76.2369 52 -76.4150 53 -76.2032 54 -76.1717 55 -76.2503
56 -76.0507 57 -76.3789 58 -76.0519 59 -76.3862 60 -76.1350
61 -76.0842 62 -76.5621 63 -75.4649 64 -76.5454 65 -76.1461
66 -76.9855 67 -76.5009 68 -76.4596 69 -76.1281 70 -76.6636
71 -76.0740 72 -76.4029 73 -76.0586 74 -76.5834 75 -76.2976
76 -76.8295 77 -76.3121 78 -76.4280 79 -75.4886 80 -76.1367
81 -76.0979 82 -76.5684 83 -76.4830 84 -76.2754 85 -76.1735
86 -77.0177 87 -76.0495 88 -76.5732 89 -76.0411 90 -76.5359
91 -76.1980 92 -76.3342 93 -76.2069 94 -76.4781 95 -76.6118
96 -76.5884 97 -76.3933 98 -76.4201 99 -76.0884 100 -76.4038
101 -74.4348 102 -38.9226 103 -40.6541 104 -38.9574 105 -40.6073
106 -38.9368 107 -40.7033 108 -38.9637 109 -40.6826 110 -40.4907
111 -40.3703 112 -40.6433 113 -40.3057 114 -40.1495 115 -40.6167
116 -38.3964 117 -38.3482
E-fermi : -1.0084 XC(G=0): -6.1405 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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280 -1.1768 1.99995
281 2.5125 -0.00000
282 3.1351 -0.00000
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303 5.6988 0.00000
304 5.7366 0.00000
305 5.8486 0.00000
306 5.9019 0.00000
307 5.9634 0.00000
308 6.0079 0.00000
309 6.0719 0.00000
310 6.1198 0.00000
311 6.1906 0.00000
312 6.2139 0.00000
313 6.2231 0.00000
314 6.2502 0.00000
315 6.3141 0.00000
316 6.3346 0.00000
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336 6.9315 0.00000
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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
19.215 26.813 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
26.813 37.421 -0.003 -0.000 -0.002 -0.006 -0.000 -0.003
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-0.000 -0.000 -0.001 7.989 -0.000 -0.001 14.910 -0.001
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total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.197 0.019 0.075 -0.081 -0.009 -0.033
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0.197 -0.115 5.978 0.059 -0.120 -1.968 -0.015 0.046
0.019 -0.014 0.059 6.440 0.022 -0.015 -2.147 -0.009
0.075 -0.041 -0.120 0.022 5.975 0.046 -0.009 -1.964
-0.081 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.017
-0.009 0.006 -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 57873.93849 57744.14905-69392.23757 -63.25307 447.47678 -201.71581
Hartree 67782.25846 67433.54948-57076.42910 4.43057 474.42497 -134.16003
E(xc) -2611.05393 -2609.71541 -2611.20157 0.67530 -0.12164 -0.49060
Local ************************118562.46097 70.37126 -941.93122 301.69756
n-local -799.65845 -794.36494 -781.26561 -10.79066 -4.47499 0.89319
augment 335.04108 332.12940 329.87164 0.49752 1.70768 2.04016
Kinetic 10527.82236 10480.46987 10444.46194 5.49427 25.79220 28.96345
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9133897 -23.5724776 -40.7421001 7.4251941 2.8737830 -2.7720787
in kB -12.1817275 -16.9778798 -29.3441568 5.3479339 2.0698182 -1.9965665
external PRESSURE = -19.5012547 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
-----------------------------------------------------------------------------------------------
0.485E+01 0.113E+02 0.738E+02 -.434E+01 -.104E+02 -.738E+02 -.471E+00 -.787E+00 -.149E-01 -.472E-04 -.105E-03 -.269E-03
0.236E+01 0.784E+01 0.232E+03 -.251E+01 -.763E+01 -.232E+03 0.754E-01 -.262E+00 -.295E+00 0.870E-05 -.289E-04 0.200E-03
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0.242E+01 -.908E+01 0.508E+03 -.275E+01 0.118E+02 -.510E+03 0.314E+00 -.271E+01 0.147E+01 -.170E-04 -.442E-04 0.178E-03
0.180E+02 -.632E+00 -.763E+02 -.152E+02 0.196E+01 0.769E+02 -.296E+01 -.803E+00 -.128E+01 -.800E-04 -.261E-04 -.449E-03
0.816E+01 0.292E+00 0.376E+03 -.798E+01 -.106E+00 -.376E+03 -.184E+00 -.173E+00 0.302E+00 -.269E-04 -.615E-04 0.463E-03
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-.430E+02 -.137E+02 0.210E+03 0.467E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.212E-04 0.617E-04 -.214E-03
-.145E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.102E-04 -.399E-04 -.253E-04
-.410E+02 -.153E+02 0.212E+03 0.443E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.142E-04 -.474E-04 -.641E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.136E+03 -.259E+01 -.670E+01 -.325E+00 -.165E-04 -.192E-04 -.696E-06
-.419E+02 -.148E+02 0.212E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.155E-04 0.689E-04 -.136E-03
-.344E+02 0.370E+02 -.272E+02 0.402E+02 -.397E+02 0.229E+02 -.584E+01 0.275E+01 0.430E+01 0.307E-04 -.546E-04 -.241E-04
0.444E+02 0.550E+02 -.980E+02 -.502E+02 -.596E+02 0.948E+02 0.582E+01 0.467E+01 0.319E+01 -.166E-04 -.100E-03 0.356E-04
0.448E+02 -.779E+02 -.147E+03 -.495E+02 0.847E+02 0.146E+03 0.474E+01 -.683E+01 0.403E+00 -.107E-03 -.328E-04 0.144E-03
-.239E+02 0.753E+02 -.164E+03 0.263E+02 -.831E+02 0.164E+03 -.234E+01 0.781E+01 -.558E+00 0.454E-04 0.108E-04 0.268E-03
0.342E+02 0.268E+01 -.199E+03 -.385E+02 -.578E+01 0.205E+03 0.437E+01 0.313E+01 -.629E+01 0.102E-04 0.278E-04 0.330E-03
-.912E+02 -.822E+00 -.160E+03 0.993E+02 0.101E+01 0.161E+03 -.815E+01 -.125E+00 -.107E+01 -.557E-04 0.476E-04 0.190E-03
-.587E+02 0.708E+01 -.137E+03 0.661E+02 -.949E+01 0.138E+03 -.762E+01 0.247E+01 -.135E+01 -.153E-03 0.450E-04 0.146E-03
0.270E+02 -.288E+02 -.679E+02 -.278E+02 0.291E+02 0.610E+02 0.569E+00 -.242E+00 0.768E+01 -.847E-04 0.570E-04 0.315E-03
-----------------------------------------------------------------------------------------------
-.139E+03 -.346E+02 0.983E+02 0.380E-12 -.107E-13 -.293E-11 0.139E+03 0.346E+02 -.983E+02 -.522E-03 0.994E-03 0.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.039175 0.109849 0.013685
3.63426 1.19171 7.19257 -0.078768 -0.055041 -0.099853
2.92312 0.84882 14.24113 0.003841 0.021448 0.001895
0.97123 3.85722 3.50329 -0.011004 -0.026950 -0.042961
0.90298 3.70573 10.83359 -0.108255 0.523410 -0.651514
3.41744 3.59745 5.35298 -0.004630 0.013095 -0.098368
3.35324 3.36123 12.55955 0.055156 0.012618 -0.027092
1.24822 6.13428 8.94548 -0.103919 -0.187158 0.225819
3.69168 6.06675 7.18110 -0.042657 0.004220 0.024313
3.28128 5.74832 14.50421 0.035550 -0.081174 -0.099688
1.09875 8.71490 3.43082 -0.001665 -0.012978 -0.057580
0.85291 8.51974 10.85694 0.481197 -0.380905 -0.030961
3.49687 8.47842 5.34982 -0.014993 -0.037381 -0.102683
3.37813 8.15173 12.63629 -0.043855 0.015870 -0.028682
6.08082 1.67149 9.05690 0.022877 -0.042988 -0.242689
8.46497 0.94761 7.21716 0.066437 -0.032168 -0.137557
7.93369 1.19831 14.45550 -0.051965 0.014790 -0.008968
5.80672 3.57953 3.47663 0.042887 -0.014479 -0.030809
5.83939 4.12208 10.79654 -0.253562 0.866168 -0.185202
8.24510 3.37049 5.37307 0.017780 0.064570 -0.101747
8.17090 3.45399 12.55807 0.003477 -0.021936 -0.028964
6.15272 6.59847 9.01979 -0.057983 -0.093550 0.091993
8.52731 5.87548 7.14392 0.070147 0.016258 0.007327
8.00956 6.38203 15.21163 0.053564 -0.044857 -0.076001
5.87792 8.45681 3.45466 0.041386 -0.007529 -0.020307
5.74215 8.99612 10.84903 0.397839 -0.656160 0.586128
8.34349 8.26946 5.30158 -0.000407 0.008792 -0.125232
8.20553 8.35730 12.75595 -0.009629 -0.080043 -0.002747
9.42120 3.77158 15.24859 0.017476 0.007181 0.004540
5.27989 2.07092 15.17320 0.035430 -0.005611 -0.031434
5.60131 4.95567 16.22752 0.332301 -0.079515 0.020252
0.68906 0.15158 2.41805 -0.010849 -0.018648 0.026422
0.78567 0.28331 10.26951 -0.078457 -0.054968 0.069676
2.92915 2.34931 6.28508 0.005783 0.001285 0.045440
2.90712 1.80688 12.91291 -0.041803 0.024121 0.004128
1.49618 2.62137 2.51760 0.004140 0.040102 0.017303
1.51343 2.69829 9.71899 -0.029501 -0.180452 -0.073066
4.06631 4.77389 6.27283 0.022691 -0.068083 -0.002022
3.49184 4.24831 13.92817 0.062819 0.005969 0.091761
4.52441 3.01355 4.30959 0.028710 -0.022654 0.021111
4.36128 3.65678 11.25752 -0.483234 -0.669106 1.166313
2.16173 4.24702 4.55125 -0.035691 0.019820 0.028161
1.92886 3.96774 12.02511 0.014829 0.019863 0.017387
2.59657 0.68791 8.34404 0.013649 -0.006016 0.001155
1.44603 0.68895 14.90686 -0.002314 -0.001914 0.022860
0.12807 1.41329 7.87155 -0.025457 0.021513 -0.002261
8.72068 2.26390 15.43812 0.014344 -0.025246 0.015016
0.48642 5.07362 2.56712 -0.004835 -0.018793 0.031073
0.68239 5.13945 10.10047 -0.285950 0.159042 -0.467392
2.99592 7.23511 6.28094 -0.012918 0.046617 -0.000461
3.77608 6.71148 13.26992 -0.027318 -0.024681 0.031413
1.60715 7.43449 2.49554 0.002980 0.005156 0.028562
1.39514 7.58721 9.65202 -0.063467 0.128079 -0.049935
4.10124 9.67208 6.28252 0.020702 -0.019731 0.034735
3.65082 9.20272 13.84315 0.000532 -0.009573 0.012553
4.63566 7.89038 4.34491 0.010220 0.003806 0.040248
4.27747 8.48321 11.32740 0.208452 -0.044937 -0.070373
2.26703 9.11407 4.49902 -0.012561 0.025340 0.042062
1.82420 8.34607 12.16408 0.015836 0.046500 0.021191
2.69151 5.62938 8.39388 0.066621 0.017695 -0.065258
0.27148 6.26216 7.65740 -0.016625 0.058556 -0.078853
9.02155 5.23685 15.92381 -0.069639 0.036938 0.010888
5.42859 9.62889 2.44543 0.011769 -0.013945 0.019114
5.59987 0.78541 10.34024 0.071928 -0.062954 0.261871
7.95691 1.90265 6.00586 -0.025732 0.018069 0.051819
7.65263 1.97176 13.03609 0.009441 0.036259 0.010327
6.33020 2.31104 2.53359 -0.014571 0.026061 0.014443
6.41125 3.16724 9.60722 0.086384 -0.050894 0.210694
8.55761 4.33848 6.64003 -0.013637 -0.086942 -0.025536
9.01091 4.18136 13.72310 0.028636 0.004541 -0.029171
9.49345 3.21236 4.35201 0.045603 -0.033521 0.011405
9.21417 3.18482 11.40914 1.075955 -0.316966 -1.722900
6.97112 3.95283 4.55476 -0.038438 0.012538 0.023255
6.87533 4.25139 12.05127 -0.007661 -0.007064 -0.018134
7.38561 0.95345 8.42688 -0.095019 0.026703 0.093793
6.50518 0.93964 15.23382 -0.037269 0.026103 -0.033507
4.94423 1.81539 7.91366 0.082875 0.016224 0.100691
3.81581 1.45125 15.48942 0.000081 0.037708 -0.040751
5.39188 4.76836 2.47371 -0.006404 -0.005841 -0.001441
5.71996 5.64559 10.25988 -0.200558 0.061422 -0.333767
8.04192 6.78240 5.88734 -0.034128 0.038142 0.011596
8.24008 7.01375 13.70044 0.021685 0.011412 -0.005362
6.37031 7.17392 2.51569 0.011827 0.021370 0.020284
6.31022 8.09821 9.62411 -0.008577 0.137607 -0.028879
8.65981 9.20799 6.59356 0.012219 -0.016420 0.033229
8.64315 9.54951 13.90852 0.064821 -0.007135 -0.019605
9.59077 8.13619 4.28109 0.057661 -0.027483 0.028568
9.11864 8.07752 11.38299 -0.624218 0.555083 1.527275
7.07350 8.86620 4.48648 -0.048027 0.039493 0.008749
6.75209 8.83348 12.16437 0.010203 0.003147 -0.000716
7.55532 6.06459 8.42570 -0.028600 -0.005087 0.007087
6.60483 5.56195 15.09062 -0.013052 0.001133 -0.123972
5.06044 6.64361 7.82687 0.016196 0.024621 -0.034340
4.18645 5.70588 15.89917 -0.145269 0.100147 -0.011196
5.54519 3.32437 16.15705 0.039925 -0.047659 -0.117459
5.24894 2.54560 13.58877 0.004688 -0.100387 -0.003601
8.06173 7.55136 16.35560 -0.052332 -0.075481 -0.006623
1.20192 3.55819 15.75341 0.032667 -0.013906 0.003967
1.80222 6.32611 14.86471 0.014575 -0.053766 0.042941
6.18032 5.26372 17.73659 0.007165 0.127676 -0.090487
3.89916 6.38997 18.62137 -0.111335 0.164442 -0.401104
0.99677 1.09538 2.51430 0.003699 -0.015180 -0.015008
1.93781 2.90544 1.70088 0.007902 -0.015239 -0.007876
0.92650 5.96792 2.56807 0.010620 0.010964 -0.013376
2.03831 7.68318 1.66149 0.000873 -0.016921 0.000656
5.76374 0.82128 2.53251 0.003482 -0.014602 -0.029451
6.70644 2.57656 1.67841 0.000033 -0.011650 0.000257
5.76637 5.69054 2.53888 0.013557 0.017788 -0.013267
6.75992 7.42664 1.66255 0.003853 -0.020181 0.001845
6.00195 2.18638 13.06504 -0.041732 0.014548 -0.023715
0.75797 0.12638 14.49924 0.009182 -0.007706 -0.008233
7.49862 8.33868 16.27720 -0.018260 -0.034184 -0.043677
1.46125 2.61595 15.80628 0.038915 -0.024282 0.010290
1.30717 5.93935 15.60936 0.064825 0.024904 0.092749
7.15043 5.27097 17.83108 -0.106972 0.064417 0.013394
4.82095 6.09213 18.76250 -0.181589 0.061269 0.099414
3.85696 6.41125 17.63088 -0.234781 0.088157 0.788693
-----------------------------------------------------------------------------------
total drift: 0.035050 0.069440 0.006857
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.9510893608 eV
energy without entropy= -846.9626852277 energy(sigma->0) = -846.95495465
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.987 0.504 2.122
4 0.627 0.982 0.503 2.113
5 0.625 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.604 0.926 0.473 2.003
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.622 0.965 0.490 2.077
11 0.627 0.983 0.505 2.115
12 0.619 0.979 0.514 2.112
13 0.619 0.975 0.508 2.102
14 0.622 0.983 0.514 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.621 0.953 0.478 2.052
18 0.629 0.982 0.501 2.112
19 0.622 0.985 0.518 2.125
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
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 0.615 0.964 0.500 2.080
27 0.617 0.981 0.518 2.116
28 0.602 0.902 0.441 1.945
29 0.625 0.961 0.478 2.063
30 0.628 0.977 0.494 2.100
31 0.625 0.973 0.493 2.091
32 1.239 2.972 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 3.003 0.006 4.243
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.238 2.973 0.010 4.221
46 1.230 3.004 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.971 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.987 0.006 4.227
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.991 0.006 4.231
57 1.233 2.999 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.232 2.990 0.005 4.228
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.242 2.947 0.006 4.195
63 1.240 2.971 0.009 4.219
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.236
66 1.242 2.992 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 2.997 0.007 4.245
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 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.241 2.954 0.007 4.202
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.008 4.220
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.976 0.005 4.210
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 1.233 2.952 0.005 4.190
87 1.229 3.009 0.004 4.242
88 1.239 2.961 0.006 4.206
89 1.233 2.995 0.005 4.233
90 1.229 2.978 0.004 4.212
91 1.231 3.008 0.005 4.244
92 1.240 2.985 0.007 4.232
93 1.231 3.007 0.005 4.242
94 1.237 2.976 0.006 4.218
95 1.234 2.993 0.005 4.233
96 1.244 2.984 0.010 4.238
97 1.243 2.957 0.011 4.210
98 1.245 2.960 0.011 4.216
99 1.242 2.963 0.010 4.216
100 1.240 2.964 0.010 4.215
101 1.250 2.929 0.015 4.194
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 0.146 0.006 0.000 0.153
111 0.147 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 0.154 0.006 0.000 0.160
117 0.151 0.005 0.000 0.157
--------------------------------------------------
tot 108.13 239.34 16.13 363.60
total amount of memory used by VASP MPI-rank0 426151. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12085. 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): 1003.140
User time (sec): 819.552
System time (sec): 183.588
Elapsed time (sec): 1003.686
Maximum memory used (kb): 943784.
Average memory used (kb): N/A
Minor page faults: 294357
Major page faults: 0
Voluntary context switches: 22725