iterations/neb0_image03_iter18_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 01:20:12
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.127 0.128 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.373 0.122 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.100 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.093 0.380 0.462- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.351 0.369 0.228- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.344 0.346 0.536- 43 1.64 39 1.64 35 1.66 41 1.67
8 0.128 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.379 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.331 0.591 0.619- 39 1.61 99 1.64 51 1.65 94 1.71
11 0.113 0.894 0.146- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.088 0.874 0.463- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.359 0.870 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.345 0.839 0.539- 57 1.62 51 1.63 55 1.63 59 1.63
15 0.624 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.869 0.097 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.814 0.121 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.596 0.367 0.148- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.599 0.423 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.846 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.837 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64
22 0.631 0.677 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.875 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.819 0.656 0.651- 92 1.63 97 1.64 82 1.66 62 1.68
25 0.603 0.868 0.147- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.589 0.923 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.856 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.840 0.856 0.545- 90 1.64 82 1.64 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.543 0.214 0.649- 95 1.62 78 1.62 96 1.66 76 1.67
31 0.570 0.512 0.698- 94 1.65 92 1.65 95 1.66 100 1.72
32 0.071 0.016 0.103- 102 1.00 11 1.61
33 0.081 0.029 0.438- 12 1.62 1 1.63
34 0.301 0.241 0.268- 2 1.63 6 1.63
35 0.301 0.186 0.552- 3 1.64 7 1.66
36 0.154 0.269 0.107- 103 0.97 4 1.67
37 0.155 0.277 0.415- 1 1.62 5 1.62
38 0.417 0.490 0.268- 9 1.62 6 1.63
39 0.358 0.437 0.595- 10 1.61 7 1.64
40 0.464 0.309 0.184- 6 1.63 18 1.63
41 0.448 0.375 0.481- 19 1.62 7 1.67
42 0.222 0.436 0.194- 6 1.63 4 1.63
43 0.197 0.407 0.514- 5 1.59 7 1.64
44 0.266 0.071 0.356- 1 1.63 2 1.63
45 0.151 0.071 0.638- 111 0.98 3 1.63
46 0.013 0.145 0.336- 16 1.62 1 1.62
47 0.897 0.230 0.658- 17 1.65 29 1.67
48 0.050 0.521 0.110- 104 1.00 4 1.61
49 0.070 0.527 0.431- 5 1.63 8 1.63
50 0.307 0.742 0.268- 9 1.63 13 1.63
51 0.378 0.687 0.564- 14 1.63 10 1.65
52 0.165 0.763 0.107- 105 0.97 11 1.67
53 0.143 0.779 0.412- 12 1.62 8 1.62
54 0.421 0.993 0.268- 2 1.63 13 1.63
55 0.376 0.944 0.591- 3 1.62 14 1.63
56 0.476 0.810 0.185- 13 1.63 25 1.63
57 0.439 0.871 0.484- 14 1.62 26 1.62
58 0.233 0.935 0.192- 13 1.62 11 1.63
59 0.186 0.864 0.520- 12 1.63 14 1.63
60 0.276 0.578 0.358- 8 1.63 9 1.63
61 0.028 0.643 0.327- 23 1.62 8 1.62
62 0.923 0.537 0.679- 29 1.66 24 1.68
63 0.557 0.988 0.104- 106 1.00 25 1.61
64 0.575 0.081 0.441- 26 1.62 15 1.63
65 0.817 0.195 0.256- 16 1.62 20 1.62
66 0.785 0.200 0.556- 21 1.64 17 1.64
67 0.650 0.237 0.108- 107 0.97 18 1.67
68 0.658 0.325 0.410- 15 1.63 19 1.63
69 0.878 0.445 0.283- 23 1.62 20 1.62
70 0.922 0.428 0.586- 21 1.61 29 1.63
71 0.974 0.330 0.186- 20 1.62 4 1.62
72 0.946 0.327 0.487- 21 1.58 5 1.63
73 0.715 0.406 0.194- 20 1.62 18 1.63
74 0.705 0.436 0.514- 21 1.60 19 1.63
75 0.758 0.098 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.507 0.186 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.662- 30 1.62 3 1.64
79 0.553 0.489 0.106- 108 1.00 18 1.61
80 0.587 0.579 0.438- 19 1.62 22 1.62
81 0.825 0.696 0.251- 23 1.62 27 1.63
82 0.837 0.718 0.585- 28 1.64 24 1.66
83 0.654 0.736 0.107- 109 0.97 25 1.66
84 0.648 0.831 0.411- 26 1.62 22 1.62
85 0.889 0.945 0.281- 16 1.62 27 1.63
86 0.887 0.978 0.594- 17 1.66 28 1.72
87 0.984 0.835 0.183- 27 1.62 11 1.62
88 0.936 0.829 0.486- 12 1.63 28 1.68
89 0.726 0.910 0.192- 27 1.62 25 1.63
90 0.692 0.906 0.519- 28 1.64 26 1.66
91 0.775 0.622 0.360- 22 1.61 23 1.62
92 0.670 0.579 0.649- 24 1.63 31 1.65
93 0.519 0.682 0.334- 22 1.62 9 1.62
94 0.426 0.588 0.680- 31 1.65 10 1.71
95 0.566 0.342 0.692- 30 1.62 31 1.66
96 0.541 0.267 0.582- 110 0.98 30 1.66
97 0.829 0.779 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.674- 113 0.98 29 1.63
99 0.173 0.644 0.628- 114 0.98 10 1.64
100 0.652 0.513 0.763- 115 1.00 31 1.72
101 0.394 0.669 0.790- 117 0.94 116 0.95
102 0.102 0.112 0.107- 32 1.00
103 0.199 0.298 0.073- 36 0.97
104 0.095 0.612 0.110- 48 1.00
105 0.209 0.788 0.071- 52 0.97
106 0.591 0.084 0.108- 63 1.00
107 0.688 0.264 0.072- 67 0.97
108 0.592 0.584 0.108- 79 1.00
109 0.694 0.762 0.071- 83 0.97
110 0.615 0.227 0.559- 96 0.98
111 0.082 0.014 0.619- 45 0.98
112 0.767 0.857 0.695- 97 0.97
113 0.149 0.270 0.675- 98 0.98
114 0.122 0.612 0.662- 99 0.98
115 0.752 0.528 0.769- 100 1.00
116 0.477 0.621 0.796- 101 0.95
117 0.381 0.677 0.750- 101 0.94
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
0.302521930 0.088040720 0.608746410
0.099671470 0.395842480 0.149536170
0.092667310 0.380296580 0.462427070
0.350710730 0.369184480 0.228489360
0.344095240 0.346360170 0.536273700
0.128097570 0.629523470 0.381833810
0.378854250 0.622593460 0.306521930
0.331321260 0.590704620 0.618511500
0.112758130 0.894357160 0.146443180
0.087529420 0.874328690 0.463423810
0.358862160 0.870088210 0.228354700
0.344796560 0.839065520 0.539065040
0.624037550 0.171534420 0.386589610
0.868708390 0.097247340 0.308061050
0.814229730 0.121406570 0.616705110
0.595908050 0.367344790 0.148398230
0.599261110 0.423024210 0.460845430
0.846143760 0.345892770 0.229347060
0.837380850 0.352694170 0.535804190
0.631416250 0.677160250 0.385005610
0.875105840 0.602964120 0.304935110
0.818535020 0.656253620 0.650775460
0.603214640 0.867870400 0.147460620
0.589281300 0.923216420 0.463085900
0.856241350 0.848644390 0.226295450
0.840484340 0.855699230 0.544518600
0.965063930 0.386596550 0.650826770
0.543083380 0.214396920 0.649201350
0.569678770 0.511699400 0.698495910
0.070714090 0.015555820 0.103213310
0.080628660 0.029074540 0.438349610
0.300600280 0.241095780 0.268275650
0.301056660 0.186459110 0.552083880
0.153543980 0.269015060 0.107462500
0.155313720 0.276908670 0.414850650
0.417300300 0.489915190 0.267753070
0.357657590 0.437239930 0.594958080
0.464312050 0.309261900 0.183952980
0.447571270 0.375272510 0.480522270
0.221845310 0.435845830 0.194267980
0.197283770 0.406914710 0.513542420
0.266469850 0.070596270 0.356161400
0.151481360 0.070571220 0.637555830
0.013143400 0.145037230 0.335993460
0.896714320 0.230035370 0.658357710
0.049918470 0.520674400 0.109576520
0.070029880 0.527430350 0.431134110
0.307453160 0.742494970 0.268099190
0.378062160 0.687139140 0.564175910
0.164932150 0.762956370 0.106521040
0.143175140 0.778628660 0.411992180
0.420884690 0.992586500 0.268166750
0.375986120 0.944317710 0.591356040
0.475729770 0.809741780 0.185460580
0.438970980 0.870580210 0.483504980
0.232650970 0.935321540 0.192038640
0.185859050 0.864034560 0.519632300
0.276213680 0.577709010 0.358288880
0.027860030 0.642646800 0.326852800
0.923110950 0.537187250 0.679467970
0.557103240 0.988154500 0.104382000
0.574680560 0.080601720 0.441368540
0.816568610 0.195257670 0.256357540
0.784509970 0.200398840 0.556027250
0.649630210 0.237167430 0.108145120
0.657947410 0.325034500 0.410079800
0.878215430 0.445231650 0.283426820
0.922038560 0.427933680 0.585780750
0.974254540 0.329665280 0.185763600
0.945593960 0.326838710 0.486993970
0.715403500 0.405654950 0.194417700
0.704882290 0.435610540 0.514454660
0.757940430 0.097847130 0.359697430
0.668247770 0.097130760 0.650765140
0.507396410 0.186302410 0.337791170
0.392614490 0.149565820 0.662095600
0.553335650 0.489347550 0.105589290
0.587004470 0.579372160 0.437938440
0.825293320 0.696036310 0.251298590
0.836970140 0.718386790 0.585077960
0.653746100 0.736215110 0.107381270
0.647579130 0.831070090 0.410800980
0.888703810 0.944959390 0.281443250
0.886599970 0.977988130 0.593587570
0.984242290 0.834967410 0.182736220
0.935789950 0.828946840 0.485877750
0.725910400 0.909884240 0.191503380
0.692119240 0.906445080 0.519161960
0.775356140 0.622372230 0.359647080
0.670128510 0.578888600 0.649132580
0.519321740 0.681792840 0.334086530
0.425935270 0.588066040 0.679819550
0.565691680 0.342288650 0.692221960
0.541012490 0.267121760 0.582036160
0.828764960 0.778665280 0.698678880
0.121326390 0.366334660 0.673553960
0.173196190 0.643711900 0.628338180
0.651573140 0.512966430 0.763316910
0.394232460 0.669434560 0.789627060
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
0.615185710 0.226541450 0.559152560
0.081788470 0.013607090 0.619272440
0.767450970 0.856829850 0.694652390
0.149202190 0.269817330 0.675296510
0.122347740 0.612245470 0.661719550
0.752116710 0.528347480 0.768615390
0.477480930 0.620744800 0.796170380
0.380694060 0.676774720 0.750012270
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
0.30252193 0.08804072 0.60874641
0.09967147 0.39584248 0.14953617
0.09266731 0.38029658 0.46242707
0.35071073 0.36918448 0.22848936
0.34409524 0.34636017 0.53627370
0.12809757 0.62952347 0.38183381
0.37885425 0.62259346 0.30652193
0.33132126 0.59070462 0.61851150
0.11275813 0.89435716 0.14644318
0.08752942 0.87432869 0.46342381
0.35886216 0.87008821 0.22835470
0.34479656 0.83906552 0.53906504
0.62403755 0.17153442 0.38658961
0.86870839 0.09724734 0.30806105
0.81422973 0.12140657 0.61670511
0.59590805 0.36734479 0.14839823
0.59926111 0.42302421 0.46084543
0.84614376 0.34589277 0.22934706
0.83738085 0.35269417 0.53580419
0.63141625 0.67716025 0.38500561
0.87510584 0.60296412 0.30493511
0.81853502 0.65625362 0.65077546
0.60321464 0.86787040 0.14746062
0.58928130 0.92321642 0.46308590
0.85624135 0.84864439 0.22629545
0.84048434 0.85569923 0.54451860
0.96506393 0.38659655 0.65082677
0.54308338 0.21439692 0.64920135
0.56967877 0.51169940 0.69849591
0.07071409 0.01555582 0.10321331
0.08062866 0.02907454 0.43834961
0.30060028 0.24109578 0.26827565
0.30105666 0.18645911 0.55208388
0.15354398 0.26901506 0.10746250
0.15531372 0.27690867 0.41485065
0.41730030 0.48991519 0.26775307
0.35765759 0.43723993 0.59495808
0.46431205 0.30926190 0.18395298
0.44757127 0.37527251 0.48052227
0.22184531 0.43584583 0.19426798
0.19728377 0.40691471 0.51354242
0.26646985 0.07059627 0.35616140
0.15148136 0.07057122 0.63755583
0.01314340 0.14503723 0.33599346
0.89671432 0.23003537 0.65835771
0.04991847 0.52067440 0.10957652
0.07002988 0.52743035 0.43113411
0.30745316 0.74249497 0.26809919
0.37806216 0.68713914 0.56417591
0.16493215 0.76295637 0.10652104
0.14317514 0.77862866 0.41199218
0.42088469 0.99258650 0.26816675
0.37598612 0.94431771 0.59135604
0.47572977 0.80974178 0.18546058
0.43897098 0.87058021 0.48350498
0.23265097 0.93532154 0.19203864
0.18585905 0.86403456 0.51963230
0.27621368 0.57770901 0.35828888
0.02786003 0.64264680 0.32685280
0.92311095 0.53718725 0.67946797
0.55710324 0.98815450 0.10438200
0.57468056 0.08060172 0.44136854
0.81656861 0.19525767 0.25635754
0.78450997 0.20039884 0.55602725
0.64963021 0.23716743 0.10814512
0.65794741 0.32503450 0.41007980
0.87821543 0.44523165 0.28342682
0.92203856 0.42793368 0.58578075
0.97425454 0.32966528 0.18576360
0.94559396 0.32683871 0.48699397
0.71540350 0.40565495 0.19441770
0.70488229 0.43561054 0.51445466
0.75794043 0.09784713 0.35969743
0.66824777 0.09713076 0.65076514
0.50739641 0.18630241 0.33779117
0.39261449 0.14956582 0.66209560
0.55333565 0.48934755 0.10558929
0.58700447 0.57937216 0.43793844
0.82529332 0.69603631 0.25129859
0.83697014 0.71838679 0.58507796
0.65374610 0.73621511 0.10738127
0.64757913 0.83107009 0.41080098
0.88870381 0.94495939 0.28144325
0.88659997 0.97798813 0.59358757
0.98424229 0.83496741 0.18273622
0.93578995 0.82894684 0.48587775
0.72591040 0.90988424 0.19150338
0.69211924 0.90644508 0.51916196
0.77535614 0.62237223 0.35964708
0.67012851 0.57888860 0.64913258
0.51932174 0.68179284 0.33408653
0.42593527 0.58806604 0.67981955
0.56569168 0.34228865 0.69222196
0.54101249 0.26712176 0.58203616
0.82876496 0.77866528 0.69867888
0.12132639 0.36633466 0.67355396
0.17319619 0.64371190 0.62833818
0.65157314 0.51296643 0.76331691
0.39423246 0.66943456 0.78962706
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
0.61518571 0.22654145 0.55915256
0.08178847 0.01360709 0.61927244
0.76745097 0.85682985 0.69465239
0.14920219 0.26981733 0.67529651
0.12234774 0.61224547 0.66171955
0.75211671 0.52834748 0.76861539
0.47748093 0.62074480 0.79617038
0.38069406 0.67677472 0.75001227
position of ions in cartesian coordinates (Angst):
1.24037651 1.25116104 9.04017195
3.63425533 1.19170656 7.19256530
2.94787049 0.85789695 14.26151609
0.97123070 3.85721579 3.50328554
0.90297992 3.70573157 10.83359342
3.41743758 3.59745171 5.35297561
3.35297413 3.37504433 12.56364864
1.24822371 6.13427814 8.94548031
3.69167705 6.06674990 7.18109769
3.22850038 5.75601484 14.49028950
1.09875130 8.71490236 3.43082396
0.85291468 8.51973854 10.85694473
3.49686772 8.47841795 5.34982084
3.35980802 8.17612293 12.62904326
6.08082158 1.67148628 9.05689767
8.46497254 0.94760920 7.21715570
7.93411504 1.18302447 14.44796997
5.80671873 3.57952518 3.47662625
5.83939202 4.12208327 10.79653926
8.24509556 3.37048984 5.37306953
8.15970696 3.43676485 12.55264911
6.15272199 6.59846617 9.01978823
8.52731134 5.87547533 7.14392218
7.97606717 6.39474527 15.24615923
5.87791648 8.45680690 3.45466022
5.74214556 8.99611623 10.84902828
8.34348971 8.26946250 5.30157739
8.18994836 8.33820712 12.75680751
9.40389175 3.76712049 15.24736130
5.29197824 2.08915220 15.20928148
5.55113223 4.98616270 16.36413866
0.68906072 0.15158089 2.41804840
0.78567146 0.28331162 10.26951439
2.92914532 2.34931443 6.28507608
2.93359243 1.81691723 12.93404447
1.49618168 2.62136883 2.51759706
1.51342659 2.69828669 9.71898828
4.06630766 4.77389038 6.27283324
3.48513001 4.26060579 13.93848751
4.52440520 3.01354692 4.30959155
4.36127768 3.65677542 11.25752197
2.16173169 4.24702124 4.55124807
1.92239619 3.96510715 12.03110748
2.59656749 0.68791265 8.34403531
1.47608285 0.68766855 14.93645397
0.12807350 1.41328918 7.87154726
8.73787128 2.24153826 15.42379376
0.48642155 5.07361797 2.56712365
0.68239356 5.13945011 10.10047197
2.99592198 7.23510859 6.28094203
3.68395867 6.69570366 13.21733268
1.60715165 7.43449102 2.49554084
1.39514438 7.58720682 9.65202096
4.10123510 9.67208048 6.28252481
3.66372907 9.20173395 13.85410007
4.63566311 7.89038302 4.34491112
4.27747370 8.48321215 11.32739995
2.26702550 9.11407239 4.49901981
1.81107006 8.41942924 12.17377924
2.69151449 5.62938146 8.39387723
0.27147705 6.26215607 7.65740281
8.99508849 5.23452446 15.91835817
5.42859224 9.62889366 2.44542809
5.59987127 0.78540895 10.34024092
7.95690584 1.90265322 6.00586241
7.64451619 1.95275042 13.02642848
6.33020465 2.31103533 2.53358926
6.41125011 3.16724018 9.60721833
8.55761218 4.33847967 6.64003284
8.98463878 4.16992272 13.72348396
9.49344800 3.21236398 4.35201018
9.21417014 3.18482098 11.40913889
6.97112063 3.95283164 4.55475566
6.86859860 4.24472850 12.05247915
7.38561409 0.95345375 8.42687629
6.51162011 0.94647321 15.24591746
4.94423299 1.81539030 7.91366344
3.82576123 1.45741721 15.51136385
5.39187964 4.76835912 2.47371210
5.71995940 5.64558773 10.25988163
8.04192220 6.78240054 5.88734295
8.15570487 7.00019077 13.70701922
6.37031120 7.17391562 2.51569403
6.31021827 8.09821290 9.62411390
8.65981431 9.20798668 6.59356240
8.63931382 9.52982929 13.90637964
9.59077183 8.13618963 4.28108569
9.11863673 8.07752327 11.38298845
7.07350323 8.86620320 4.48647991
6.74423135 8.83269092 12.16276027
7.55531834 6.06459417 8.42569670
6.52994664 5.64087576 15.20767036
5.06043722 6.64360761 7.82687232
4.15044957 5.73030367 15.92659488
5.51228075 3.33537014 16.21715457
5.27179883 2.60291991 13.63575690
8.07575098 7.58756366 16.36842522
1.18224317 3.56968215 15.77980664
1.68767910 6.27253474 14.72050581
6.34913718 4.99850904 17.88274431
3.84152724 6.52318457 18.49913008
0.99676949 1.09538308 2.51430055
1.93780809 2.90544392 1.70087768
0.92649540 5.96792467 2.56806614
2.03831052 7.68318292 1.66148755
5.76373692 0.82128296 2.53251112
6.70643616 2.57655665 1.67840749
5.76637091 5.69054207 2.53888369
6.75991990 7.42663661 1.66255421
5.99456642 2.20749238 13.09964725
0.79697302 0.13259184 14.50811656
7.47828784 8.34922424 16.27409390
1.45387388 2.62918641 15.82063054
1.19219553 5.96591578 15.50255387
7.32886590 5.14838692 18.00687540
4.65272698 6.04873597 18.65242489
3.70960474 6.59470944 17.57104746
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1352
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) : 0.4229854E+04 (-0.2386137E+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 = 45872.33397501
-Hartree energ DENC = -75983.11646977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65030828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01048195
eigenvalues EBANDS = -1932.08392025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.85429163 eV
energy without entropy = 4229.84380968 energy(sigma->0) = 4229.85079764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3357
total energy-change (2. order) :-0.4658703E+04 (-0.4561750E+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 = 45872.33397501
-Hartree energ DENC = -75983.11646977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65030828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01510080
eigenvalues EBANDS = -6590.79114124
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.84831051 eV
energy without entropy = -428.86341131 energy(sigma->0) = -428.85334411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5137589E+03 (-0.5115173E+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 = 45872.33397501
-Hartree energ DENC = -75983.11646977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65030828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04519848
eigenvalues EBANDS = -7104.58009806
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60716964 eV
energy without entropy = -942.65236813 energy(sigma->0) = -942.62223580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230345E+02 (-0.1225661E+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 = 45872.33397501
-Hartree energ DENC = -75983.11646977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65030828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04409870
eigenvalues EBANDS = -7116.88244549
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.91061686 eV
energy without entropy = -954.95471556 energy(sigma->0) = -954.92531643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4051037E+00 (-0.4045472E+00)
number of electron 559.9999675 magnetization
augmentation part 51.8971954 magnetization
Broyden mixing:
rms(total) = 0.81127E+01 rms(broyden)= 0.81071E+01
rms(prec ) = 0.84255E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -75983.11646977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65030828
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04352881
eigenvalues EBANDS = -7117.28697929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.31572055 eV
energy without entropy = -955.35924936 energy(sigma->0) = -955.33023016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1082588E+03 (-0.4718134E+02)
number of electron 559.9999732 magnetization
augmentation part 42.2401154 magnetization
Broyden mixing:
rms(total) = 0.37596E+01 rms(broyden)= 0.37573E+01
rms(prec ) = 0.37922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1319
1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77289.70649377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.62169403
PAW double counting = 45818.81799987 -45422.16326976
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5762.68959971
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.05692745 eV
energy without entropy = -847.06852333 energy(sigma->0) = -847.06079274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.4492037E+00 (-0.1447136E+01)
number of electron 559.9999735 magnetization
augmentation part 41.5629745 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14600E+01
rms(prec ) = 0.14882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
1.2746 1.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77495.52681899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.66128199
PAW double counting = 65327.46783124 -64930.45339444
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5567.81936543
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.60772374 eV
energy without entropy = -846.61931962 energy(sigma->0) = -846.61158903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3238951E+00 (-0.9478330E-01)
number of electron 559.9999734 magnetization
augmentation part 41.7720131 magnetization
Broyden mixing:
rms(total) = 0.59824E+00 rms(broyden)= 0.59822E+00
rms(prec ) = 0.61536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5583
1.0854 1.0854 2.5041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77591.41326932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.58649308
PAW double counting = 75226.91021935 -74829.95055324
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5475.47946041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28382866 eV
energy without entropy = -846.29542454 energy(sigma->0) = -846.28769395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3666661E-01 (-0.4175794E-01)
number of electron 559.9999734 magnetization
augmentation part 41.7012017 magnetization
Broyden mixing:
rms(total) = 0.86190E-01 rms(broyden)= 0.86144E-01
rms(prec ) = 0.96159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4940
2.5170 1.0361 1.0361 1.3867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77715.69859035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49328982
PAW double counting = 83079.19509391 -82682.79992283
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5356.49977449
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24716205 eV
energy without entropy = -846.25875792 energy(sigma->0) = -846.25102734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.6718663E-02 (-0.6993350E-02)
number of electron 559.9999735 magnetization
augmentation part 41.6579834 magnetization
Broyden mixing:
rms(total) = 0.59307E-01 rms(broyden)= 0.59278E-01
rms(prec ) = 0.67193E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
2.5541 1.6507 1.0229 1.0229 0.6768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77738.24736458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03053791
PAW double counting = 82627.36311521 -82230.93834959
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5334.52456154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25388071 eV
energy without entropy = -846.26547658 energy(sigma->0) = -846.25774600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1621368E-03 (-0.7089879E-03)
number of electron 559.9999735 magnetization
augmentation part 41.6707369 magnetization
Broyden mixing:
rms(total) = 0.33356E-01 rms(broyden)= 0.33353E-01
rms(prec ) = 0.41818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.5127 2.2031 1.0300 1.0300 1.0027 1.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77749.34315374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.14768132
PAW double counting = 82420.66938233 -82024.16395039
entropy T*S EENTRO = 0.01159587
eigenvalues EBANDS = -5323.62641998
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25371857 eV
energy without entropy = -846.26531445 energy(sigma->0) = -846.25758387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.8727345E-03 (-0.5915900E-03)
number of electron 559.9999735 magnetization
augmentation part 41.6711049 magnetization
Broyden mixing:
rms(total) = 0.11533E-01 rms(broyden)= 0.11523E-01
rms(prec ) = 0.20705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5043
2.9544 2.5142 1.1435 1.1435 0.9040 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77765.44213157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28436352
PAW double counting = 82112.18855068 -81715.62219387
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5307.72592194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25459131 eV
energy without entropy = -846.26618719 energy(sigma->0) = -846.25845660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2829637E-02 (-0.4035891E-03)
number of electron 559.9999735 magnetization
augmentation part 41.6762019 magnetization
Broyden mixing:
rms(total) = 0.12823E-01 rms(broyden)= 0.12817E-01
rms(prec ) = 0.17013E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5099
3.0963 2.5429 1.1436 1.1436 1.2202 1.0985 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77778.86940085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36380391
PAW double counting = 82000.06650249 -81603.44980367
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5294.43126471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25742095 eV
energy without entropy = -846.26901682 energy(sigma->0) = -846.26128624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3746556E-02 (-0.2752732E-03)
number of electron 559.9999735 magnetization
augmentation part 41.6758458 magnetization
Broyden mixing:
rms(total) = 0.87245E-02 rms(broyden)= 0.87159E-02
rms(prec ) = 0.11588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5845
3.4057 2.4678 2.0085 1.1746 1.1746 0.8858 1.0728 1.0353 1.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77786.72073484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38916845
PAW double counting = 82053.07070995 -81656.45415787
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5286.60889508
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26116750 eV
energy without entropy = -846.27276338 energy(sigma->0) = -846.26503279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.4297679E-02 (-0.1181244E-03)
number of electron 559.9999735 magnetization
augmentation part 41.6730534 magnetization
Broyden mixing:
rms(total) = 0.39639E-02 rms(broyden)= 0.39576E-02
rms(prec ) = 0.56314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
4.6380 2.7586 2.4589 1.0881 1.0881 1.0815 1.0815 0.8861 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77795.23510535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43179999
PAW double counting = 82138.08466727 -81741.47592077
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5278.13364819
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26546518 eV
energy without entropy = -846.27706106 energy(sigma->0) = -846.26933047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1990880E-02 (-0.3595870E-04)
number of electron 559.9999735 magnetization
augmentation part 41.6726037 magnetization
Broyden mixing:
rms(total) = 0.35841E-02 rms(broyden)= 0.35831E-02
rms(prec ) = 0.42649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7275
5.3175 2.8158 2.4749 1.0683 1.0683 1.1694 1.1694 1.0609 1.0609 0.8987
0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77799.27998464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43143398
PAW double counting = 82151.45384023 -81754.84659152
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5274.08889599
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26745606 eV
energy without entropy = -846.27905194 energy(sigma->0) = -846.27132135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9968847E-03 (-0.2496568E-04)
number of electron 559.9999735 magnetization
augmentation part 41.6730314 magnetization
Broyden mixing:
rms(total) = 0.25666E-02 rms(broyden)= 0.25645E-02
rms(prec ) = 0.30175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
5.6138 2.8270 2.4429 1.4504 1.2049 1.2049 1.0487 1.0487 0.8708 0.8708
0.9886 0.9886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77800.58575431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42732077
PAW double counting = 82141.36560030 -81744.75905614
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5272.77930546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26845295 eV
energy without entropy = -846.28004882 energy(sigma->0) = -846.27231824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.6792390E-03 (-0.2961593E-05)
number of electron 559.9999735 magnetization
augmentation part 41.6730464 magnetization
Broyden mixing:
rms(total) = 0.12393E-02 rms(broyden)= 0.12390E-02
rms(prec ) = 0.16097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8680
6.8506 3.2265 2.5070 2.5070 0.9722 0.9722 1.1678 1.1678 0.8755 1.0438
1.0438 0.9750 0.9750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77801.26793250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42554961
PAW double counting = 82129.77023967 -81733.16483953
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5272.09489131
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26913218 eV
energy without entropy = -846.28072806 energy(sigma->0) = -846.27299748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2742
total energy-change (2. order) :-0.5299472E-03 (-0.4371968E-05)
number of electron 559.9999735 magnetization
augmentation part 41.6733468 magnetization
Broyden mixing:
rms(total) = 0.65943E-03 rms(broyden)= 0.65847E-03
rms(prec ) = 0.80270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8496
7.1562 3.3574 2.5501 2.4951 0.9850 0.9850 1.2085 1.2085 1.0292 1.0292
0.8698 0.8698 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77801.96960953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42292826
PAW double counting = 82124.15321450 -81727.54846928
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.39046798
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26966213 eV
energy without entropy = -846.28125801 energy(sigma->0) = -846.27352743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.8760897E-04 (-0.2500061E-05)
number of electron 559.9999735 magnetization
augmentation part 41.6731384 magnetization
Broyden mixing:
rms(total) = 0.60169E-03 rms(broyden)= 0.60087E-03
rms(prec ) = 0.68296E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8153
7.3597 3.4788 2.8002 2.4662 1.2294 1.2294 0.9784 0.9784 1.2514 1.0306
1.0306 0.9307 0.9307 0.8223 0.7119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77802.07572071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42492157
PAW double counting = 82125.84505595 -81729.24003792
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.28671050
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26974974 eV
energy without entropy = -846.28134562 energy(sigma->0) = -846.27361503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.4399387E-04 (-0.3478407E-06)
number of electron 559.9999735 magnetization
augmentation part 41.6732481 magnetization
Broyden mixing:
rms(total) = 0.52601E-03 rms(broyden)= 0.52597E-03
rms(prec ) = 0.57532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8368
7.5253 3.7444 2.8000 2.4480 1.7786 0.9503 0.9503 1.1802 1.1802 1.0307
1.0307 1.0542 1.0542 0.8806 0.8905 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77802.11155134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42477219
PAW double counting = 82125.16671279 -81728.56068798
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.25178127
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26979373 eV
energy without entropy = -846.28138961 energy(sigma->0) = -846.27365903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2529120E-04 (-0.2421981E-06)
number of electron 559.9999735 magnetization
augmentation part 41.6733081 magnetization
Broyden mixing:
rms(total) = 0.23681E-03 rms(broyden)= 0.23669E-03
rms(prec ) = 0.26953E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9034
7.7804 4.6107 2.9145 2.4758 2.3606 0.9731 0.9731 1.0530 1.0530 1.1524
1.1524 1.0618 1.0618 0.8380 0.8380 1.0295 1.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77802.14937394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42497855
PAW double counting = 82127.05999890 -81730.45335194
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.21481247
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26981903 eV
energy without entropy = -846.28141491 energy(sigma->0) = -846.27368432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.9334610E-05 (-0.1662138E-06)
number of electron 559.9999735 magnetization
augmentation part 41.6733081 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45872.33397501
-Hartree energ DENC = -77802.19765742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42604571
PAW double counting = 82127.73861812 -81731.13186551
entropy T*S EENTRO = 0.01159588
eigenvalues EBANDS = -5271.16771115
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26982836 eV
energy without entropy = -846.28142424 energy(sigma->0) = -846.27369365
--------------------------------------------------------------------------------------------------------
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 -90.3027 2 -90.2975 3 -90.2226 4 -89.9538 5 -90.0682
6 -90.2200 7 -90.4288 8 -90.1883 9 -90.2420 10 -90.4458
11 -89.9265 12 -90.4287 13 -90.2077 14 -90.3552 15 -90.4490
16 -90.2777 17 -91.1674 18 -89.9667 19 -90.3866 20 -90.1910
21 -90.4590 22 -90.2385 23 -90.1722 24 -90.6587 25 -89.9460
26 -90.5671 27 -90.1852 28 -91.1780 29 -90.7994 30 -90.5920
31 -90.8684 32 -75.4417 33 -76.3004 34 -76.1500 35 -76.0251
36 -76.4555 37 -76.1227 38 -76.1431 39 -75.8949 40 -76.0599
41 -76.2484 42 -76.0692 43 -75.7523 44 -76.1929 45 -76.3266
46 -76.1923 47 -76.7378 48 -75.4702 49 -75.9839 50 -76.1030
51 -76.1759 52 -76.4242 53 -76.2230 54 -76.1579 55 -76.2293
56 -76.0480 57 -76.3415 58 -76.0492 59 -76.3821 60 -76.1230
61 -76.0752 62 -76.5519 63 -75.4699 64 -76.4968 65 -76.1312
66 -76.9176 67 -76.5057 68 -76.4257 69 -76.1162 70 -76.5950
71 -76.0710 72 -76.3573 73 -76.0548 74 -76.5424 75 -76.2677
76 -76.7653 77 -76.2858 78 -76.3521 79 -75.4948 80 -76.1054
81 -76.0880 82 -76.5022 83 -76.4893 84 -76.2386 85 -76.1581
86 -76.9183 87 -76.0473 88 -76.5185 89 -76.0373 90 -76.4779
91 -76.1772 92 -76.1506 93 -76.1875 94 -76.5052 95 -76.3478
96 -76.4670 97 -76.3216 98 -76.3509 99 -76.1633 100 -76.1134
101 -74.9610 102 -38.9294 103 -40.6653 104 -38.9655 105 -40.6203
106 -38.9419 107 -40.7099 108 -38.9702 109 -40.6910 110 -40.4231
111 -40.3464 112 -40.5654 113 -40.2207 114 -40.1849 115 -40.1598
116 -39.3058 117 -39.4466
E-fermi : -1.5214 XC(G=0): -6.1479 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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282 3.1279 -0.00000
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300 5.4631 0.00000
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304 5.7481 0.00000
305 5.8293 0.00000
306 5.8688 0.00000
307 5.9231 0.00000
308 6.0022 0.00000
309 6.0365 0.00000
310 6.0939 0.00000
311 6.1931 0.00000
312 6.2254 0.00000
313 6.2346 0.00000
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315 6.2938 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
19.209 26.806 -0.002 -0.000 -0.001 -0.003 -0.001 -0.002
26.806 37.411 -0.003 -0.001 -0.001 -0.005 -0.001 -0.003
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-0.001 -0.001 -0.000 7.988 -0.000 -0.001 14.907 -0.001
-0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.907
total augmentation occupancy for first ion, spin component: 1
13.357 -7.078 0.200 0.015 0.077 -0.082 -0.007 -0.034
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0.200 -0.118 5.980 0.059 -0.119 -1.969 -0.015 0.046
0.015 -0.010 0.059 6.441 0.022 -0.015 -2.147 -0.009
0.077 -0.043 -0.119 0.022 5.977 0.046 -0.009 -1.965
-0.082 0.047 -1.969 -0.015 0.046 0.668 0.005 -0.018
-0.007 0.005 -0.015 -2.147 -0.009 0.005 0.736 0.003
-0.034 0.020 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57486.95237 57456.56050-69071.36746 -73.62750 377.20211 -140.40432
Hartree 67430.66887 67156.50436-56784.89010 7.52489 430.18431 -99.24415
E(xc) -2610.46641 -2608.98343 -2610.38170 0.65305 -0.16023 -0.36304
Local ************************117954.86368 72.41644 -829.42273 209.20554
n-local -800.49944 -795.83388 -784.38632 -11.27672 -5.54698 1.18897
augment 335.40861 332.14507 329.87203 0.89813 1.97671 1.71151
Kinetic 10527.88686 10476.71292 10439.27243 11.93686 29.53366 23.30785
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.0023704 -25.4637423 -43.4202450 8.5251564 3.7668572 -4.5976365
in kB -15.1267816 -18.3400475 -31.2730683 6.1401726 2.7130474 -3.3114093
external PRESSURE = -21.5799658 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
-----------------------------------------------------------------------------------------------
0.465E+01 0.109E+02 0.734E+02 -.420E+01 -.101E+02 -.733E+02 -.441E+00 -.724E+00 -.593E-01 -.322E-04 -.924E-04 -.232E-03
0.231E+01 0.778E+01 0.231E+03 -.246E+01 -.757E+01 -.231E+03 0.788E-01 -.261E+00 -.315E+00 -.137E-04 -.538E-04 0.179E-03
0.433E+02 0.564E+02 -.455E+03 -.432E+02 -.573E+02 0.455E+03 -.135E+00 0.886E+00 -.358E+00 0.800E-04 -.232E-03 0.338E-03
0.238E+01 -.910E+01 0.508E+03 -.271E+01 0.118E+02 -.509E+03 0.315E+00 -.271E+01 0.146E+01 0.484E-04 -.160E-04 0.215E-03
0.177E+02 -.198E+00 -.762E+02 -.150E+02 0.147E+01 0.769E+02 -.293E+01 -.779E+00 -.129E+01 -.764E-04 -.420E-04 -.381E-03
0.815E+01 0.279E+00 0.375E+03 -.797E+01 -.101E+00 -.375E+03 -.184E+00 -.169E+00 0.290E+00 -.578E-04 -.399E-04 0.412E-03
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0.174E+02 -.733E+02 -.473E+03 -.205E+02 0.711E+02 0.469E+03 0.337E+01 0.206E+01 0.434E+01 0.419E-04 0.319E-03 0.789E-03
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0.796E+02 0.883E+02 -.864E+03 -.827E+02 -.722E+02 0.895E+03 0.299E+01 -.161E+02 -.312E+02 0.202E-03 -.463E-03 0.668E-03
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0.899E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.912E+03 0.262E+02 0.445E+01 0.204E+02 0.257E-03 -.313E-03 0.232E-03
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0.684E+02 -.480E+02 0.908E+03 -.898E+02 0.414E+02 -.933E+03 0.214E+02 0.665E+01 0.249E+02 -.772E-05 -.292E-03 0.301E-05
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-.430E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.987E-05 0.635E-04 -.150E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.475E+00 -.500E-05 -.566E-04 -.656E-05
-.410E+02 -.153E+02 0.212E+03 0.442E+02 0.174E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.130E-04 -.488E-04 -.434E-04
-.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.213E-04 -.127E-04 0.245E-04
-.419E+02 -.148E+02 0.211E+03 0.453E+02 0.167E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.103E-04 0.701E-04 -.952E-04
-.325E+02 0.389E+02 -.275E+02 0.382E+02 -.419E+02 0.230E+02 -.567E+01 0.306E+01 0.444E+01 -.101E-04 -.351E-04 0.348E-04
0.457E+02 0.546E+02 -.958E+02 -.516E+02 -.593E+02 0.924E+02 0.580E+01 0.466E+01 0.339E+01 -.217E-04 -.877E-04 0.477E-04
0.477E+02 -.751E+02 -.145E+03 -.527E+02 0.817E+02 0.145E+03 0.500E+01 -.658E+01 0.543E+00 -.811E-04 -.349E-04 0.119E-03
-.250E+02 0.748E+02 -.162E+03 0.275E+02 -.826E+02 0.163E+03 -.243E+01 0.775E+01 -.460E+00 0.173E-04 -.143E-04 0.235E-03
0.313E+02 -.441E+01 -.199E+03 -.356E+02 0.194E+01 0.205E+03 0.435E+01 0.245E+01 -.654E+01 0.107E-04 0.518E-04 0.268E-03
-.871E+02 -.106E+02 -.155E+03 0.931E+02 0.117E+02 0.156E+03 -.735E+01 -.103E+01 -.122E+01 0.396E-04 0.450E-04 0.119E-03
-.554E+02 0.257E+02 -.138E+03 0.640E+02 -.306E+02 0.140E+03 -.757E+01 0.440E+01 -.183E+01 -.152E-03 0.715E-04 0.901E-04
0.327E+02 -.349E+02 -.614E+02 -.345E+02 0.358E+02 0.505E+02 0.162E+01 -.863E+00 0.919E+01 -.432E-04 0.456E-04 0.251E-03
-----------------------------------------------------------------------------------------------
-.137E+03 -.448E+02 0.872E+02 0.249E-12 -.391E-12 -.316E-11 0.137E+03 0.449E+02 -.872E+02 -.383E-03 0.662E-03 0.253E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.24038 1.25116 9.04017 0.006166 0.064960 0.065764
3.63426 1.19171 7.19257 -0.078268 -0.054402 -0.076039
2.94787 0.85790 14.26152 -0.017627 -0.061668 -0.082365
0.97123 3.85722 3.50329 -0.012726 -0.028678 -0.024432
0.90298 3.70573 10.83359 -0.165061 0.492669 -0.632570
3.41744 3.59745 5.35298 -0.004398 0.008415 -0.081281
3.35297 3.37504 12.56365 0.085385 0.023159 0.136707
1.24822 6.13428 8.94548 -0.106760 -0.232918 0.217781
3.69168 6.06675 7.18110 -0.032544 0.006048 0.033374
3.22850 5.75601 14.49029 0.238520 -0.134553 0.095220
1.09875 8.71490 3.43082 -0.003612 -0.010745 -0.039232
0.85291 8.51974 10.85694 0.276149 -0.130436 -0.074161
3.49687 8.47842 5.34982 -0.012580 -0.033024 -0.086153
3.35981 8.17612 12.62904 0.085353 -0.128770 0.084049
6.08082 1.67149 9.05690 0.019938 -0.053328 -0.215667
8.46497 0.94761 7.21716 0.073875 -0.026143 -0.109881
7.93412 1.18302 14.44797 -0.028942 -0.021109 -0.007192
5.80672 3.57953 3.47663 0.043568 -0.016742 -0.014235
5.83939 4.12208 10.79654 -0.300155 0.856784 -0.232604
8.24510 3.37049 5.37307 0.016375 0.057832 -0.084227
8.15971 3.43676 12.55265 0.056335 -0.002170 -0.011336
6.15272 6.59847 9.01979 -0.059281 -0.082264 0.113552
8.52731 5.87548 7.14392 0.058841 0.015616 0.019732
7.97607 6.39475 15.24616 -0.246475 -0.063480 -0.106322
5.87792 8.45681 3.45466 0.041842 -0.006190 -0.004036
5.74215 8.99612 10.84903 0.336830 -0.631209 0.540003
8.34349 8.26946 5.30158 -0.001422 0.011734 -0.106779
8.18995 8.33821 12.75681 0.045946 0.059440 -0.029346
9.40389 3.76712 15.24736 0.091518 -0.036223 0.027192
5.29198 2.08915 15.20928 -0.060563 0.292296 0.102233
5.55113 4.98616 16.36414 1.990953 -0.968765 0.008589
0.68906 0.15158 2.41805 -0.010709 -0.017337 0.020040
0.78567 0.28331 10.26951 -0.112144 0.008520 -0.069830
2.92915 2.34931 6.28508 0.004941 0.008328 0.034655
2.93359 1.81692 12.93404 -0.028926 0.010089 -0.037035
1.49618 2.62137 2.51760 0.004958 0.038470 0.010472
1.51343 2.69829 9.71899 -0.019280 -0.153828 -0.065360
4.06631 4.77389 6.27283 0.020547 -0.070006 -0.008188
3.48513 4.26061 13.93849 0.068823 -0.164946 -0.006153
4.52441 3.01355 4.30959 0.031859 -0.021552 0.012673
4.36128 3.65678 11.25752 -0.556887 -0.670519 1.243876
2.16173 4.24702 4.55125 -0.040618 0.021221 0.019202
1.92240 3.96511 12.03111 0.055959 0.002117 0.006029
2.59657 0.68791 8.34404 0.026070 -0.004520 -0.015509
1.47608 0.68767 14.93645 -0.060975 0.000743 -0.013541
0.12807 1.41329 7.87155 -0.034772 0.028647 -0.025973
8.73787 2.24154 15.42379 -0.010358 0.025798 0.016369
0.48642 5.07362 2.56712 -0.004596 -0.015985 0.023488
0.68239 5.13945 10.10047 -0.270340 0.168619 -0.468504
2.99592 7.23511 6.28094 -0.015393 0.048220 -0.005860
3.68396 6.69570 13.21733 0.212818 0.137421 0.280060
1.60715 7.43449 2.49554 0.004159 0.001807 0.020808
1.39514 7.58721 9.65202 -0.021521 0.136014 0.059846
4.10124 9.67208 6.28252 0.019751 -0.026906 0.023858
3.66373 9.20173 13.85410 -0.006805 -0.019046 -0.025483
4.63566 7.89038 4.34491 0.012832 0.003159 0.032219
4.27747 8.48321 11.32740 0.114012 -0.022713 -0.066871
2.26703 9.11407 4.49902 -0.017539 0.024634 0.032769
1.81107 8.41943 12.17378 0.076786 -0.067355 0.002883
2.69151 5.62938 8.39388 0.061441 0.022376 -0.065651
0.27148 6.26216 7.65740 -0.008590 0.065623 -0.073379
8.99509 5.23452 15.91836 -0.059631 0.090959 0.002785
5.42859 9.62889 2.44543 0.010557 -0.012904 0.013279
5.59987 0.78541 10.34024 0.068465 -0.048733 0.236223
7.95691 1.90265 6.00586 -0.027751 0.024817 0.039713
7.64452 1.95275 13.02643 0.037086 0.013780 -0.004116
6.33020 2.31104 2.53359 -0.014860 0.025019 0.009305
6.41125 3.16724 9.60722 0.081451 -0.050765 0.197366
8.55761 4.33848 6.64003 -0.012468 -0.086699 -0.031659
8.98464 4.16992 13.72348 0.051793 0.029916 0.036718
9.49345 3.21236 4.35201 0.050728 -0.031237 0.001978
9.21417 3.18482 11.40914 1.037801 -0.322750 -1.709455
6.97112 3.95283 4.55476 -0.043083 0.013961 0.014796
6.86860 4.24473 12.05248 0.047620 -0.005336 -0.011968
7.38561 0.95345 8.42688 -0.091459 0.026484 0.081290
6.51162 0.94647 15.24592 -0.111148 0.056492 -0.017801
4.94423 1.81539 7.91366 0.075928 0.017411 0.087674
3.82576 1.45742 15.51136 0.171502 -0.001000 -0.012687
5.39188 4.76836 2.47371 -0.008012 -0.003014 -0.007939
5.71996 5.64559 10.25988 -0.192912 0.061478 -0.339065
8.04192 6.78240 5.88734 -0.033422 0.040072 0.004913
8.15570 7.00019 13.70702 0.179217 -0.068010 0.126797
6.37031 7.17392 2.51569 0.011516 0.018983 0.014305
6.31022 8.09821 9.62411 -0.013195 0.122171 -0.048070
8.65981 9.20799 6.59356 0.011304 -0.024931 0.021038
8.63931 9.52983 13.90638 0.041809 0.027996 -0.015696
9.59077 8.13619 4.28109 0.062703 -0.027281 0.019281
9.11864 8.07752 11.38299 -0.758549 0.398908 1.669129
7.07350 8.86620 4.48648 -0.052711 0.039049 -0.000051
6.74423 8.83269 12.16276 0.057498 -0.005428 0.002809
7.55532 6.06459 8.42570 -0.020575 -0.007633 -0.003632
6.52995 5.64088 15.20767 0.065813 -0.043415 0.185118
5.06044 6.64361 7.82687 0.007330 0.021509 -0.044731
4.15045 5.73030 15.92659 -0.766345 0.134783 -0.226509
5.51228 3.33537 16.21715 -0.183496 0.250193 -0.256288
5.27180 2.60292 13.63576 -0.009779 -0.146292 0.027645
8.07575 7.58756 16.36843 0.001119 -0.095614 -0.071426
1.18224 3.56968 15.77981 -0.029586 -0.034192 -0.045807
1.68768 6.27253 14.72051 0.533637 -0.034893 0.466273
6.34914 4.99851 17.88274 -0.668456 0.793450 -0.729093
3.84153 6.52318 18.49913 -0.987247 0.657073 2.160698
0.99677 1.09538 2.51430 0.003008 -0.015957 -0.013246
1.93781 2.90544 1.70088 0.007380 -0.015664 -0.004390
0.92650 5.96792 2.56807 0.009582 0.010157 -0.010938
2.03831 7.68318 1.66149 0.000242 -0.015623 0.004792
5.76374 0.82128 2.53251 0.003402 -0.014684 -0.028052
6.70644 2.57656 1.67841 0.000101 -0.011852 0.001768
5.76637 5.69054 2.53888 0.013627 0.017528 -0.011339
6.75992 7.42664 1.66255 0.004051 -0.019680 0.004039
5.99457 2.20749 13.09965 -0.001191 -0.014408 -0.057569
0.79697 0.13259 14.50812 -0.072394 -0.031866 -0.014533
7.47829 8.34922 16.27409 0.033356 -0.016641 0.003789
1.45387 2.62919 15.82063 0.012783 0.010746 0.003184
1.19220 5.96592 15.50255 0.055469 -0.012352 0.090526
7.32887 5.14839 18.00688 -1.322518 0.103408 -0.586440
4.65273 6.04874 18.65242 1.034276 -0.479465 0.140591
3.70960 6.59471 17.57105 -0.134051 0.028748 -1.683572
-----------------------------------------------------------------------------------
total drift: 0.075921 0.066235 0.008123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2698283606 eV
energy without entropy= -846.2814242400 energy(sigma->0) = -846.27369365
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.988 0.504 2.125
4 0.627 0.982 0.503 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.604 0.923 0.470 1.998
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.617 0.940 0.467 2.023
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.975 0.508 2.102
14 0.623 0.983 0.513 2.118
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
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 0.618 0.938 0.462 2.019
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.518 2.116
28 0.601 0.900 0.440 1.941
29 0.623 0.957 0.474 2.054
30 0.627 0.972 0.489 2.089
31 0.609 0.910 0.441 1.959
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.979 0.006 4.220
36 1.238 2.973 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.235 3.003 0.006 4.244
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.216
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 1.240 2.972 0.010 4.221
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 3.001 0.005 4.238
50 1.235 2.988 0.006 4.228
51 1.235 2.983 0.006 4.224
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.237
58 1.234 2.992 0.005 4.231
59 1.234 2.993 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.948 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 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.005 0.005 4.242
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.245 2.970 0.008 4.222
79 1.239 2.972 0.009 4.220
80 1.234 3.001 0.005 4.241
81 1.235 2.994 0.006 4.235
82 1.229 2.973 0.005 4.207
83 1.238 2.973 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.230 2.980 0.004 4.215
91 1.231 3.008 0.005 4.244
92 1.241 2.977 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.234 2.958 0.005 4.197
95 1.233 2.984 0.005 4.222
96 1.246 2.981 0.010 4.237
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.246 2.952 0.010 4.208
100 1.235 2.927 0.008 4.170
101 1.245 2.979 0.017 4.241
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
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 0.142 0.005 0.000 0.147
116 0.162 0.006 0.000 0.169
117 0.165 0.007 0.001 0.173
--------------------------------------------------
tot 108.11 239.19 16.04 363.35
total amount of memory used by VASP MPI-rank0 426152. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12086. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1050.037
User time (sec): 862.302
System time (sec): 187.735
Elapsed time (sec): 1051.284
Maximum memory used (kb): 943096.
Average memory used (kb): N/A
Minor page faults: 295551
Major page faults: 0
Voluntary context switches: 23573