iterations/neb0_image05_iter57_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 15:19:03
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 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.302 0.088 0.608- 55 1.63 35 1.64 45 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.346 0.536- 39 1.63 43 1.64 35 1.65 41 1.68
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.591 0.617- 39 1.61 94 1.63 99 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.838 0.539- 51 1.61 57 1.62 55 1.63 59 1.64
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.873 0.604 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.814 0.657 0.652- 92 1.61 97 1.64 82 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67
30 0.539 0.223 0.650- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.566 0.516 0.707- 95 1.65 92 1.67 100 1.71 94 1.75 101 2.01
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.301 0.185 0.552- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.355 0.436 0.594- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.68
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.406 0.513- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.072 0.637- 111 0.98 3 1.64
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.897 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.688 0.564- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.944 0.591- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.185 0.862 0.520- 12 1.63 14 1.64
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.922 0.539 0.680- 29 1.66 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.783 0.202 0.556- 21 1.64 17 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.437 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.665 0.107 0.653- 17 1.65 30 1.67
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.392 0.149 0.662- 30 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.719 0.587- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.882 0.979 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.691 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.667 0.583 0.657- 24 1.61 31 1.67
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.424 0.597 0.675- 10 1.63 31 1.75
95 0.551 0.349 0.694- 30 1.61 31 1.65
96 0.540 0.270 0.583- 110 0.98 30 1.65
97 0.832 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.367 0.673- 113 0.98 29 1.63
99 0.178 0.650 0.631- 114 0.97 10 1.64
100 0.674 0.512 0.764- 115 0.98 31 1.71
101 0.442 0.581 0.770- 116 0.96 117 1.00 31 2.01
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.226 0.560- 96 0.98
111 0.080 0.014 0.619- 45 0.98
112 0.771 0.859 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.124 0.611 0.662- 99 0.97
115 0.771 0.530 0.759- 100 0.98
116 0.495 0.633 0.797- 101 0.96
117 0.400 0.652 0.745- 101 1.00
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)
0.125458640 0.129440610 0.386015120
0.371127790 0.123339160 0.307150860
0.301860300 0.088024500 0.608479550
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342186180 0.345636520 0.536365150
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.331854600 0.591210880 0.617030230
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.344201440 0.837827340 0.539328550
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.810709530 0.124198870 0.617548100
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835971810 0.353882640 0.535926540
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.814379500 0.657412620 0.652424420
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838500640 0.856058050 0.545311340
0.964348490 0.388375120 0.650870400
0.538680420 0.223418340 0.650346310
0.565968920 0.515975850 0.706548090
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300899780 0.185478870 0.551510090
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.355337900 0.436455550 0.594483840
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195693990 0.406494960 0.513475980
0.264636230 0.071637870 0.356300840
0.149309400 0.071714950 0.637407330
0.011309780 0.146078830 0.336132900
0.896709160 0.231568450 0.658820230
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.382261210 0.688056010 0.563889600
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.375371370 0.943951660 0.591327930
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184956590 0.861971620 0.519549320
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922032340 0.538746080 0.679590870
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783263210 0.201796360 0.556274400
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921080280 0.429070870 0.585817540
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703776950 0.436867320 0.514376190
0.756106810 0.098888730 0.359836870
0.665199240 0.107269700 0.652584010
0.505562790 0.187344010 0.337930610
0.391851500 0.149002110 0.662257040
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834991750 0.718933020 0.586526470
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.881946070 0.978976890 0.594653480
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690682350 0.907121670 0.519214480
0.773522520 0.623413830 0.359786520
0.667254870 0.583134710 0.656584030
0.517488120 0.682834440 0.334225970
0.424428170 0.596943790 0.674910510
0.550808770 0.349431440 0.694348510
0.540350290 0.269823590 0.582596280
0.832412820 0.781305170 0.699257660
0.120939950 0.366943330 0.673097520
0.177933640 0.649660120 0.630785350
0.673807360 0.512089430 0.764376420
0.442102020 0.581159230 0.769818510
0.100458740 0.113454070 0.107461230
0.197031780 0.299209550 0.072740640
0.093246940 0.613493230 0.109756190
0.207345730 0.789519700 0.071059290
0.589663470 0.085324850 0.108238540
0.686406930 0.265457860 0.071781510
0.589933780 0.585027150 0.108510550
0.691895640 0.763191920 0.071104820
0.613930440 0.226206630 0.560233540
0.079782210 0.014347340 0.618807780
0.770586280 0.858678310 0.694980870
0.148459780 0.270140020 0.674176990
0.124376180 0.611458410 0.661912800
0.771416740 0.530227530 0.758843860
0.495285230 0.633295990 0.796757370
0.399854490 0.652381470 0.744870310
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)
0.12545864 0.12944061 0.38601512
0.37112779 0.12333916 0.30715086
0.30186030 0.08802450 0.60847955
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34218618 0.34563652 0.53636515
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33185460 0.59121088 0.61703023
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34420144 0.83782734 0.53932855
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81070953 0.12419887 0.61754810
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83597181 0.35388264 0.53592654
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81437950 0.65741262 0.65242442
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83850064 0.85605805 0.54531134
0.96434849 0.38837512 0.65087040
0.53868042 0.22341834 0.65034631
0.56596892 0.51597585 0.70654809
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30089978 0.18547887 0.55151009
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35533790 0.43645555 0.59448384
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19569399 0.40649496 0.51347598
0.26463623 0.07163787 0.35630084
0.14930940 0.07171495 0.63740733
0.01130978 0.14607883 0.33613290
0.89670916 0.23156845 0.65882023
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38226121 0.68805601 0.56388960
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37537137 0.94395166 0.59132793
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18495659 0.86197162 0.51954932
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92203234 0.53874608 0.67959087
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78326321 0.20179636 0.55627440
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92108028 0.42907087 0.58581754
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70377695 0.43686732 0.51437619
0.75610681 0.09888873 0.35983687
0.66519924 0.10726970 0.65258401
0.50556279 0.18734401 0.33793061
0.39185150 0.14900211 0.66225704
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83499175 0.71893302 0.58652647
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88194607 0.97897689 0.59465348
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69068235 0.90712167 0.51921448
0.77352252 0.62341383 0.35978652
0.66725487 0.58313471 0.65658403
0.51748812 0.68283444 0.33422597
0.42442817 0.59694379 0.67491051
0.55080877 0.34943144 0.69434851
0.54035029 0.26982359 0.58259628
0.83241282 0.78130517 0.69925766
0.12093995 0.36694333 0.67309752
0.17793364 0.64966012 0.63078535
0.67380736 0.51208943 0.76437642
0.44210202 0.58115923 0.76981851
0.10045874 0.11345407 0.10746123
0.19703178 0.29920955 0.07274064
0.09324694 0.61349323 0.10975619
0.20734573 0.78951970 0.07105929
0.58966347 0.08532485 0.10823854
0.68640693 0.26545786 0.07178151
0.58993378 0.58502715 0.10851055
0.69189564 0.76319192 0.07110482
0.61393044 0.22620663 0.56023354
0.07978221 0.01434734 0.61880778
0.77058628 0.85867831 0.69498087
0.14845978 0.27014002 0.67417699
0.12437618 0.61145841 0.66191280
0.77141674 0.53022753 0.75884386
0.49528523 0.63329599 0.79675737
0.39985449 0.65238147 0.74487031
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.94142336 0.85773890 14.25526418
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.33437164 3.36799285 12.56579110
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23369742 5.76094800 14.45558678
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35400898 8.16405771 12.63521668
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.89981309 1.21023353 14.46771927
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14597683 3.44834569 12.55551548
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.93557445 6.40603894 15.28479054
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17061856 8.34170358 12.77537957
9.39692028 3.78445145 15.24838345
5.24907439 2.17705980 15.23610524
5.51498227 5.02783379 16.55278256
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.93206374 1.80736546 12.92060191
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.46252621 4.25296254 13.92737717
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90690486 3.96101697 12.02955095
2.57870011 0.69806233 8.34730206
1.45491857 0.69881342 14.93297496
0.11020612 1.42343886 7.87481402
8.73782100 2.25647708 15.43462953
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.72487555 6.70463794 13.21062510
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65773875 9.19816704 13.85344152
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80227620 8.39932730 12.17183521
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98457817 5.24971420 15.92123743
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63236736 1.96636831 13.03221864
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97530099 4.18100386 13.72434587
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85782781 4.25697496 12.05064078
7.36774671 0.96360343 8.43014304
6.48191426 1.04527028 15.28852936
4.92636561 1.82553998 7.91693019
3.81832641 1.45192424 15.51514601
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13642681 7.00551341 13.74095445
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.59396473 9.53946409 13.93135144
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73022984 8.83928383 12.16399069
7.53745096 6.07474385 8.42896346
6.50194497 5.68225122 15.38224055
5.04256984 6.65375729 7.83013907
4.13576391 5.81681131 15.81158746
5.36725691 3.40497177 16.26697470
5.26534614 2.62924740 13.64887922
8.11129689 7.61328759 16.38198470
1.17847757 3.57561323 15.76911331
1.73384233 6.33049610 14.77783733
6.56579453 4.98996327 17.90756617
4.30798356 5.66300151 18.03506171
0.97890211 1.10553276 2.51756731
1.91994071 2.91559360 1.70414444
0.90862802 5.97807435 2.57133290
2.02044314 7.69333260 1.66475431
5.74586954 0.83143264 2.53577788
6.68856878 2.58670633 1.68167425
5.74850353 5.70069176 2.54215044
6.74205252 7.43678629 1.66582097
5.98233467 2.20422979 13.12497210
0.77742338 0.13980507 14.49723065
7.50883930 8.36723623 16.28178943
1.44663960 2.63233080 15.79440279
1.21196130 5.95824641 15.50708127
7.51693157 5.16670673 17.77795112
4.82621777 6.17103878 18.66617670
3.89631010 6.35701381 17.45058326
--------------------------------------------------------------------------------------------------------
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 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. 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 1345
Maximum index for augmentation-charges 1360 (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 : 2901
total energy-change (2. order) : 0.4228053E+04 (-0.2387668E+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 = 46140.66754553
-Hartree energ DENC = -76247.35252280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32159861
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01237440
eigenvalues EBANDS = -1938.65560099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.05331116 eV
energy without entropy = 4228.04093675 energy(sigma->0) = 4228.04918636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4656440E+04 (-0.4560823E+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 = 46140.66754553
-Hartree energ DENC = -76247.35252280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32159861
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01730311
eigenvalues EBANDS = -6595.10092853
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.38708767 eV
energy without entropy = -428.40439078 energy(sigma->0) = -428.39285538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5140014E+03 (-0.5117347E+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 = 46140.66754553
-Hartree energ DENC = -76247.35252280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32159861
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02598831
eigenvalues EBANDS = -7109.11102457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.38849851 eV
energy without entropy = -942.41448682 energy(sigma->0) = -942.39716128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231397E+02 (-0.1226698E+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 = 46140.66754553
-Hartree energ DENC = -76247.35252280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32159861
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02461950
eigenvalues EBANDS = -7121.42362365
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.70246640 eV
energy without entropy = -954.72708590 energy(sigma->0) = -954.71067290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4052897E+00 (-0.4047673E+00)
number of electron 560.0000050 magnetization
augmentation part 51.8912915 magnetization
Broyden mixing:
rms(total) = 0.81134E+01 rms(broyden)= 0.81078E+01
rms(prec ) = 0.84256E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -76247.35252280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.32159861
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02422480
eigenvalues EBANDS = -7121.82851864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.10775609 eV
energy without entropy = -955.13198089 energy(sigma->0) = -955.11583102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080962E+03 (-0.4698807E+02)
number of electron 560.0000047 magnetization
augmentation part 42.2579343 magnetization
Broyden mixing:
rms(total) = 0.37461E+01 rms(broyden)= 0.37438E+01
rms(prec ) = 0.37797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -77565.78861139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.08158144
PAW double counting = 45838.26909427 -45441.59817902
entropy T*S EENTRO = 0.03808953
eigenvalues EBANDS = -5755.39827201
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01158066 eV
energy without entropy = -847.04967019 energy(sigma->0) = -847.02427717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.5021223E+00 (-0.1468179E+01)
number of electron 560.0000046 magnetization
augmentation part 41.5665596 magnetization
Broyden mixing:
rms(total) = 0.14589E+01 rms(broyden)= 0.14586E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764 1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -77789.55788817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.22695758
PAW double counting = 65366.59150695 -64969.59423810
entropy T*S EENTRO = 0.03912010
eigenvalues EBANDS = -5542.59963323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50945836 eV
energy without entropy = -846.54857846 energy(sigma->0) = -846.52249839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.3844760E+00 (-0.1105652E+00)
number of electron 560.0000046 magnetization
augmentation part 41.7865715 magnetization
Broyden mixing:
rms(total) = 0.60595E+00 rms(broyden)= 0.60590E+00
rms(prec ) = 0.62511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5204
1.0731 1.0731 2.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -77895.65109791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.13844004
PAW double counting = 75240.47549576 -74843.51230039
entropy T*S EENTRO = 0.01734412
eigenvalues EBANDS = -5439.97758052
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12498238 eV
energy without entropy = -846.14232649 energy(sigma->0) = -846.13076375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.1186517E+00 (-0.4610311E-01)
number of electron 560.0000046 magnetization
augmentation part 41.7185321 magnetization
Broyden mixing:
rms(total) = 0.10064E+00 rms(broyden)= 0.10045E+00
rms(prec ) = 0.11802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
2.5233 1.1237 1.1237 0.8468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78028.80782535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70587051
PAW double counting = 82734.18766184 -82337.75841427
entropy T*S EENTRO = 0.06157782
eigenvalues EBANDS = -5311.77991780
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.00633072 eV
energy without entropy = -846.06790854 energy(sigma->0) = -846.02685666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.2825558E-01 (-0.7853911E-02)
number of electron 560.0000044 magnetization
augmentation part 41.6832844 magnetization
Broyden mixing:
rms(total) = 0.10159E+00 rms(broyden)= 0.10107E+00
rms(prec ) = 0.12288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2278
2.5169 1.2458 1.0546 0.9247 0.3969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78059.76394711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51514193
PAW double counting = 82935.29504643 -82538.87883435
entropy T*S EENTRO = 0.10410540
eigenvalues EBANDS = -5281.63430397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97807514 eV
energy without entropy = -846.08218054 energy(sigma->0) = -846.01277694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) : 0.1011077E-01 (-0.9597095E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6787199 magnetization
Broyden mixing:
rms(total) = 0.98669E-01 rms(broyden)= 0.97873E-01
rms(prec ) = 0.11017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1095
2.5381 1.3639 1.0087 0.9073 0.6360 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78066.72379132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58059801
PAW double counting = 82793.91874630 -82397.47371798
entropy T*S EENTRO = 0.12088332
eigenvalues EBANDS = -5274.77539920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96796436 eV
energy without entropy = -846.08884768 energy(sigma->0) = -846.00825880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.9486746E-02 (-0.4739351E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6807807 magnetization
Broyden mixing:
rms(total) = 0.51722E-01 rms(broyden)= 0.51383E-01
rms(prec ) = 0.65252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.5553 1.6716 0.9692 0.9692 0.7542 0.5254 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78076.11419594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69887404
PAW double counting = 82666.75318615 -82270.26669842
entropy T*S EENTRO = 0.11911404
eigenvalues EBANDS = -5265.53347400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95847762 eV
energy without entropy = -846.07759165 energy(sigma->0) = -845.99818230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.5426829E-02 (-0.3893209E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6810989 magnetization
Broyden mixing:
rms(total) = 0.61194E-01 rms(broyden)= 0.60854E-01
rms(prec ) = 0.72188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
2.5423 2.0310 1.0146 1.0146 0.7834 0.7834 0.5293 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78093.99491369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82658634
PAW double counting = 82432.05216992 -82035.50363929
entropy T*S EENTRO = 0.13103282
eigenvalues EBANDS = -5247.84900342
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95305079 eV
energy without entropy = -846.08408361 energy(sigma->0) = -845.99672840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.6349094E-02 (-0.1866729E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6800602 magnetization
Broyden mixing:
rms(total) = 0.51103E-01 rms(broyden)= 0.51013E-01
rms(prec ) = 0.60435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
2.6006 2.5136 1.0733 1.0733 0.8363 0.6735 0.6735 0.3794 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78107.74049961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91450472
PAW double counting = 82264.97984533 -81868.38841341
entropy T*S EENTRO = 0.13388436
eigenvalues EBANDS = -5234.23073960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94670170 eV
energy without entropy = -846.08058606 energy(sigma->0) = -845.99132982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3579
total energy-change (2. order) : 0.3563587E-02 (-0.1223572E-02)
number of electron 560.0000046 magnetization
augmentation part 41.6808228 magnetization
Broyden mixing:
rms(total) = 0.36602E-01 rms(broyden)= 0.36515E-01
rms(prec ) = 0.44870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1063
2.7042 2.5296 1.0812 1.0812 0.8992 0.8992 0.7587 0.5295 0.3644 0.2157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78121.70541240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98741978
PAW double counting = 82141.36305157 -81744.73221868
entropy T*S EENTRO = 0.13787930
eigenvalues EBANDS = -5220.37857419
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94313811 eV
energy without entropy = -846.08101740 energy(sigma->0) = -845.98909787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3062110E-03 (-0.5194654E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6817714 magnetization
Broyden mixing:
rms(total) = 0.23303E-01 rms(broyden)= 0.23245E-01
rms(prec ) = 0.29667E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1019
2.8174 2.5189 1.1118 1.1118 1.0587 1.0587 0.7759 0.5487 0.5487 0.3539
0.2163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78128.78075678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01361453
PAW double counting = 82139.16895218 -81742.52882453
entropy T*S EENTRO = 0.13711379
eigenvalues EBANDS = -5213.33764761
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94283190 eV
energy without entropy = -846.07994569 energy(sigma->0) = -845.98853650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1391964E-02 (-0.2383824E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6820116 magnetization
Broyden mixing:
rms(total) = 0.10604E-01 rms(broyden)= 0.10445E-01
rms(prec ) = 0.15772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
3.0720 2.5314 1.6968 1.0286 1.0286 1.0048 1.0048 0.6984 0.5645 0.5645
0.3580 0.2162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78137.01148000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04094865
PAW double counting = 82159.75691002 -81763.11061303
entropy T*S EENTRO = 0.13694873
eigenvalues EBANDS = -5205.14165475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94422386 eV
energy without entropy = -846.08117259 energy(sigma->0) = -845.98987344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) :-0.3217796E-02 (-0.2435028E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6820022 magnetization
Broyden mixing:
rms(total) = 0.14797E-01 rms(broyden)= 0.14624E-01
rms(prec ) = 0.17845E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1779
3.2565 2.6703 2.0939 1.0851 1.0851 1.0561 0.9362 0.9362 0.5552 0.5552
0.5109 0.2162 0.3562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78146.91646091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07028062
PAW double counting = 82187.41522632 -81790.76461056
entropy T*S EENTRO = 0.13777194
eigenvalues EBANDS = -5195.27436560
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94744166 eV
energy without entropy = -846.08521360 energy(sigma->0) = -845.99336564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.2635415E-02 (-0.2138705E-03)
number of electron 560.0000045 magnetization
augmentation part 41.6807882 magnetization
Broyden mixing:
rms(total) = 0.13182E-01 rms(broyden)= 0.13089E-01
rms(prec ) = 0.16118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
3.9806 2.5672 2.1679 1.1561 1.1561 1.0327 1.0327 0.7724 0.7724 0.5275
0.5275 0.2162 0.3580 0.3803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78152.74528000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.08425872
PAW double counting = 82203.52041979 -81806.87324364
entropy T*S EENTRO = 0.13953962
eigenvalues EBANDS = -5189.46048809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95007707 eV
energy without entropy = -846.08961670 energy(sigma->0) = -845.99659028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3453
total energy-change (2. order) :-0.1929701E-02 (-0.1556042E-03)
number of electron 560.0000046 magnetization
augmentation part 41.6810870 magnetization
Broyden mixing:
rms(total) = 0.10124E-01 rms(broyden)= 0.10003E-01
rms(prec ) = 0.12844E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
4.2418 2.6051 2.2435 1.2438 1.1211 1.1211 0.9406 0.8427 0.8427 0.5695
0.5695 0.5046 0.2162 0.3573 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78156.82159921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09546838
PAW double counting = 82209.82754670 -81813.17834250
entropy T*S EENTRO = 0.14031774
eigenvalues EBANDS = -5185.40011441
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95200677 eV
energy without entropy = -846.09232452 energy(sigma->0) = -845.99877935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1059616E-02 (-0.4227819E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6807367 magnetization
Broyden mixing:
rms(total) = 0.53065E-02 rms(broyden)= 0.52810E-02
rms(prec ) = 0.69513E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
4.6774 2.6181 2.3117 1.5371 1.0954 1.0954 0.8585 0.8585 0.9174 0.6159
0.6159 0.5297 0.5297 0.2162 0.3583 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78158.51663887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09835088
PAW double counting = 82216.08947905 -81819.44261838
entropy T*S EENTRO = 0.14038622
eigenvalues EBANDS = -5183.70674181
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95306639 eV
energy without entropy = -846.09345261 energy(sigma->0) = -845.99986180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1212936E-02 (-0.2150492E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6806639 magnetization
Broyden mixing:
rms(total) = 0.30617E-02 rms(broyden)= 0.30483E-02
rms(prec ) = 0.39904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2459
5.1391 2.8524 2.5039 1.4823 1.1726 1.1726 1.0042 1.0042 0.8414 0.8414
0.5909 0.5909 0.5923 0.5124 0.2162 0.3584 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78160.30199769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10021945
PAW double counting = 82222.92607216 -81826.28106068
entropy T*S EENTRO = 0.14013294
eigenvalues EBANDS = -5181.92236203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95427933 eV
energy without entropy = -846.09441226 energy(sigma->0) = -846.00099030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2787
total energy-change (2. order) :-0.1093590E-02 (-0.1484793E-04)
number of electron 560.0000045 magnetization
augmentation part 41.6806645 magnetization
Broyden mixing:
rms(total) = 0.38775E-02 rms(broyden)= 0.38404E-02
rms(prec ) = 0.48134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
6.2264 2.8784 2.5047 1.9076 1.3243 1.1173 1.1173 0.8915 0.8915 0.8843
0.7662 0.7662 0.5699 0.5699 0.4933 0.2162 0.3582 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78161.61826945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09919043
PAW double counting = 82230.64329369 -81834.00120831
entropy T*S EENTRO = 0.13977403
eigenvalues EBANDS = -5180.60286982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95537292 eV
energy without entropy = -846.09514695 energy(sigma->0) = -846.00196426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.6175591E-03 (-0.9147450E-05)
number of electron 560.0000045 magnetization
augmentation part 41.6806982 magnetization
Broyden mixing:
rms(total) = 0.15050E-02 rms(broyden)= 0.14952E-02
rms(prec ) = 0.17457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
6.5338 3.0658 2.5035 2.1493 1.1735 1.1735 0.8868 0.8868 1.0354 1.0354
0.8438 0.8438 0.5726 0.5726 0.6316 0.4949 0.2162 0.3582 0.3017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78162.80820933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10107457
PAW double counting = 82226.64424583 -81830.00230809
entropy T*S EENTRO = 0.14007381
eigenvalues EBANDS = -5179.41558378
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95599047 eV
energy without entropy = -846.09606428 energy(sigma->0) = -846.00268174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.2369410E-03 (-0.2291193E-05)
number of electron 560.0000045 magnetization
augmentation part 41.6806902 magnetization
Broyden mixing:
rms(total) = 0.88454E-03 rms(broyden)= 0.87945E-03
rms(prec ) = 0.11036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3910
7.1745 3.1391 2.5259 2.5259 1.3534 1.3534 0.8900 0.8900 1.1018 1.1018
0.9115 0.9115 0.7128 0.7128 0.5723 0.5723 0.4960 0.2162 0.3582 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78162.91477395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10075645
PAW double counting = 82225.45865614 -81828.81705607
entropy T*S EENTRO = 0.13998310
eigenvalues EBANDS = -5179.30850960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95622742 eV
energy without entropy = -846.09621051 energy(sigma->0) = -846.00288845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1743679E-03 (-0.1575215E-05)
number of electron 560.0000045 magnetization
augmentation part 41.6806234 magnetization
Broyden mixing:
rms(total) = 0.68838E-03 rms(broyden)= 0.67964E-03
rms(prec ) = 0.79584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
7.4920 3.8010 2.7009 2.4905 1.8263 0.8905 0.8905 1.1821 1.0378 1.0378
1.0431 1.0431 0.9199 0.6495 0.6495 0.5769 0.5769 0.4939 0.2162 0.3582
0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78163.08050811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10145700
PAW double counting = 82223.96283428 -81827.32094795
entropy T*S EENTRO = 0.13996981
eigenvalues EBANDS = -5179.14392333
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95640178 eV
energy without entropy = -846.09637159 energy(sigma->0) = -846.00305839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7014821E-04 (-0.5633600E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6806551 magnetization
Broyden mixing:
rms(total) = 0.56149E-03 rms(broyden)= 0.56070E-03
rms(prec ) = 0.63564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
7.6749 3.9635 2.5944 2.4582 2.0752 1.2455 1.2455 0.8901 0.8901 1.0874
0.9967 0.9967 0.8334 0.7374 0.7374 0.7388 0.5750 0.5750 0.2162 0.4935
0.3582 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78163.09605700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10123974
PAW double counting = 82223.73493597 -81827.09274056
entropy T*S EENTRO = 0.13990391
eigenvalues EBANDS = -5179.12847051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95647193 eV
energy without entropy = -846.09637584 energy(sigma->0) = -846.00310657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1692223E-04 (-0.4282338E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6806679 magnetization
Broyden mixing:
rms(total) = 0.26595E-03 rms(broyden)= 0.26049E-03
rms(prec ) = 0.31726E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
7.6376 4.1594 2.7067 2.5412 2.0369 1.2248 1.2085 1.2085 1.0462 1.0462
0.8948 0.8948 1.0015 0.7297 0.7297 0.6652 0.6652 0.5749 0.5749 0.2162
0.4942 0.3582 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78163.09105299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10112186
PAW double counting = 82224.13697861 -81827.49474254
entropy T*S EENTRO = 0.13982830
eigenvalues EBANDS = -5179.13333862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95648885 eV
energy without entropy = -846.09631716 energy(sigma->0) = -846.00309829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.7948685E-05 (-0.1237390E-06)
number of electron 560.0000045 magnetization
augmentation part 41.6806679 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46140.66754553
-Hartree energ DENC = -78163.09038234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10131826
PAW double counting = 82223.88944677 -81827.24708497
entropy T*S EENTRO = 0.13982148
eigenvalues EBANDS = -5179.13433253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95649680 eV
energy without entropy = -846.09631828 energy(sigma->0) = -846.00310396
--------------------------------------------------------------------------------------------------------
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 -90.0389 2 -90.0447 3 -90.1329 4 -89.8384 5 -89.8526
6 -90.0274 7 -90.2117 8 -89.9409 9 -89.9850 10 -89.7858
11 -89.8390 12 -90.1890 13 -90.0241 14 -90.0833 15 -90.1682
16 -90.0047 17 -91.0125 18 -89.8419 19 -90.1278 20 -89.9935
21 -90.2505 22 -89.9462 23 -89.9125 24 -90.4357 25 -89.8433
26 -90.2882 27 -90.0024 28 -91.0335 29 -90.6461 30 -90.4265
31 -90.6549 32 -75.3912 33 -76.0676 34 -75.9140 35 -75.9992
36 -76.3918 37 -75.8664 38 -75.9027 39 -75.6645 40 -75.9039
41 -75.9964 42 -75.9260 43 -75.6060 44 -75.9107 45 -76.1950
46 -75.8865 47 -76.5399 48 -75.3694 49 -75.7986 50 -75.8614
51 -75.9467 52 -76.3820 53 -75.9579 54 -75.9256 55 -76.0546
56 -75.9089 57 -76.0378 58 -75.9209 59 -76.1149 60 -75.8475
61 -75.8085 62 -76.4235 63 -75.3805 64 -76.2257 65 -75.8742
66 -76.7308 67 -76.4235 68 -76.1492 69 -75.8658 70 -76.4283
71 -75.9217 72 -76.1552 73 -75.9161 74 -76.3075 75 -75.9589
76 -76.5537 77 -76.0048 78 -76.1673 79 -75.3745 80 -75.8152
81 -75.8446 82 -76.3275 83 -76.4291 84 -75.9356 85 -75.9006
86 -76.7236 87 -75.9279 88 -76.2814 89 -75.9258 90 -76.2188
91 -75.8725 92 -75.8624 93 -75.8907 94 -75.7143 95 -76.2014
96 -76.3278 97 -76.1845 98 -76.2369 99 -75.8620 100 -75.4766
101 -77.9641 102 -38.8748 103 -40.6264 104 -38.8860 105 -40.6121
106 -38.8577 107 -40.6508 108 -38.8727 109 -40.6596 110 -40.2537
111 -40.1480 112 -40.5210 113 -40.0988 114 -40.0209 115 -39.7424
116 -41.5616 117 -40.9179
E-fermi : -2.2191 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8682 2.00000
2 -22.2203 2.00000
3 -21.6461 2.00000
4 -21.6112 2.00000
5 -21.4805 2.00000
6 -21.4435 2.00000
7 -21.3535 2.00000
8 -21.3068 2.00000
9 -21.2656 2.00000
10 -21.2368 2.00000
11 -21.2095 2.00000
12 -21.1892 2.00000
13 -21.1751 2.00000
14 -21.1456 2.00000
15 -21.0307 2.00000
16 -20.9505 2.00000
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18 -20.8734 2.00000
19 -20.8400 2.00000
20 -20.7469 2.00000
21 -20.6954 2.00000
22 -20.6865 2.00000
23 -20.6819 2.00000
24 -20.6699 2.00000
25 -20.6248 2.00000
26 -20.5457 2.00000
27 -20.4583 2.00000
28 -20.4138 2.00000
29 -20.3448 2.00000
30 -20.3047 2.00000
31 -20.2626 2.00000
32 -20.2265 2.00000
33 -20.2039 2.00000
34 -20.1983 2.00000
35 -20.1493 2.00000
36 -20.0984 2.00000
37 -20.0688 2.00000
38 -20.0345 2.00000
39 -20.0023 2.00000
40 -19.9724 2.00000
41 -19.9426 2.00000
42 -19.9067 2.00000
43 -19.8705 2.00000
44 -19.8635 2.00000
45 -19.8070 2.00000
46 -19.7697 2.00000
47 -19.7600 2.00000
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50 -19.6687 2.00000
51 -19.6601 2.00000
52 -19.6426 2.00000
53 -19.6348 2.00000
54 -19.6068 2.00000
55 -19.6005 2.00000
56 -19.5883 2.00000
57 -19.5824 2.00000
58 -19.5645 2.00000
59 -19.5557 2.00000
60 -19.5518 2.00000
61 -19.5455 2.00000
62 -19.5367 2.00000
63 -19.5315 2.00000
64 -19.5061 2.00000
65 -19.4969 2.00000
66 -19.4830 2.00000
67 -19.4678 2.00000
68 -19.4629 2.00000
69 -19.3946 2.00000
70 -19.1966 2.00000
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72 -11.0865 2.00000
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74 -10.8800 2.00000
75 -10.6897 2.00000
76 -10.6671 2.00000
77 -10.6589 2.00000
78 -10.6156 2.00000
79 -10.5874 2.00000
80 -10.5422 2.00000
81 -10.3413 2.00000
82 -10.2221 2.00000
83 -9.8863 2.00000
84 -9.8704 2.00000
85 -9.8275 2.00000
86 -9.7651 2.00000
87 -9.7176 2.00000
88 -9.6749 2.00000
89 -9.6193 2.00000
90 -9.6059 2.00000
91 -9.4961 2.00000
92 -9.4780 2.00000
93 -9.3186 2.00000
94 -8.9542 2.00000
95 -8.8724 2.00000
96 -8.8201 2.00000
97 -8.7210 2.00000
98 -8.7094 2.00000
99 -8.6548 2.00000
100 -8.5968 2.00000
101 -8.5225 2.00000
102 -8.4852 2.00000
103 -8.4333 2.00000
104 -8.3627 2.00000
105 -8.3224 2.00000
106 -8.2314 2.00000
107 -8.1596 2.00000
108 -8.0853 2.00000
109 -8.0405 2.00000
110 -7.9453 2.00000
111 -7.9372 2.00000
112 -7.9188 2.00000
113 -7.9022 2.00000
114 -7.8681 2.00000
115 -7.7985 2.00000
116 -7.7902 2.00000
117 -7.7515 2.00000
118 -7.7338 2.00000
119 -7.7092 2.00000
120 -7.6920 2.00000
121 -7.6755 2.00000
122 -7.6343 2.00000
123 -7.6008 2.00000
124 -7.5799 2.00000
125 -7.5370 2.00000
126 -7.5174 2.00000
127 -7.4706 2.00000
128 -7.4525 2.00000
129 -7.4291 2.00000
130 -7.3919 2.00000
131 -7.3426 2.00000
132 -7.3075 2.00000
133 -7.2709 2.00000
134 -7.2606 2.00000
135 -7.2400 2.00000
136 -7.1552 2.00000
137 -7.1132 2.00000
138 -7.1014 2.00000
139 -7.0127 2.00000
140 -6.9097 2.00000
141 -6.7613 2.00000
142 -6.6872 2.00000
143 -6.4059 2.00000
144 -6.0445 2.00000
145 -5.8078 2.00000
146 -5.6595 2.00000
147 -5.6180 2.00000
148 -5.5822 2.00000
149 -5.5140 2.00000
150 -5.4778 2.00000
151 -5.4462 2.00000
152 -5.4080 2.00000
153 -5.3570 2.00000
154 -5.3138 2.00000
155 -5.2696 2.00000
156 -5.2575 2.00000
157 -5.2534 2.00000
158 -5.2354 2.00000
159 -5.2169 2.00000
160 -5.1950 2.00000
161 -5.1631 2.00000
162 -5.1566 2.00000
163 -5.1385 2.00000
164 -5.0946 2.00000
165 -5.0724 2.00000
166 -5.0432 2.00000
167 -5.0288 2.00000
168 -5.0184 2.00000
169 -4.9467 2.00000
170 -4.8942 2.00000
171 -4.8805 2.00000
172 -4.8490 2.00000
173 -4.8190 2.00000
174 -4.8103 2.00000
175 -4.7963 2.00000
176 -4.7648 2.00000
177 -4.7502 2.00000
178 -4.7441 2.00000
179 -4.6872 2.00000
180 -4.6481 2.00000
181 -4.6453 2.00000
182 -4.6240 2.00000
183 -4.5956 2.00000
184 -4.5858 2.00000
185 -4.5726 2.00000
186 -4.5224 2.00000
187 -4.5120 2.00000
188 -4.4743 2.00000
189 -4.4687 2.00000
190 -4.4655 2.00000
191 -4.4474 2.00000
192 -4.4441 2.00000
193 -4.4004 2.00000
194 -4.3694 2.00000
195 -4.3583 2.00000
196 -4.3286 2.00000
197 -4.3230 2.00000
198 -4.2978 2.00000
199 -4.2531 2.00000
200 -4.2296 2.00000
201 -4.2191 2.00000
202 -4.1951 2.00000
203 -4.1574 2.00000
204 -4.1311 2.00000
205 -4.0882 2.00000
206 -4.0845 2.00000
207 -4.0643 2.00000
208 -4.0430 2.00000
209 -4.0310 2.00000
210 -4.0267 2.00000
211 -3.9889 2.00000
212 -3.9567 2.00000
213 -3.9543 2.00000
214 -3.9168 2.00000
215 -3.8954 2.00000
216 -3.8419 2.00000
217 -3.8169 2.00000
218 -3.8048 2.00000
219 -3.7803 2.00000
220 -3.7591 2.00000
221 -3.7303 2.00000
222 -3.7134 2.00000
223 -3.7025 2.00000
224 -3.6773 2.00000
225 -3.6406 2.00000
226 -3.6013 2.00000
227 -3.5887 2.00000
228 -3.5739 2.00000
229 -3.5468 2.00000
230 -3.5388 2.00000
231 -3.5262 2.00000
232 -3.5131 2.00000
233 -3.4917 2.00000
234 -3.4810 2.00000
235 -3.4727 2.00000
236 -3.4242 2.00000
237 -3.3880 2.00000
238 -3.3420 2.00000
239 -3.3279 2.00000
240 -3.3134 2.00000
241 -3.2909 2.00000
242 -3.2897 2.00000
243 -3.2718 2.00000
244 -3.2423 2.00000
245 -3.2125 2.00000
246 -3.1887 2.00000
247 -3.1733 2.00000
248 -3.1385 2.00000
249 -3.1312 2.00000
250 -3.0898 2.00000
251 -3.0824 2.00000
252 -3.0620 2.00000
253 -3.0482 2.00000
254 -3.0424 2.00000
255 -3.0018 2.00000
256 -2.9696 2.00000
257 -2.9339 2.00001
258 -2.9207 2.00001
259 -2.8861 2.00003
260 -2.8809 2.00003
261 -2.8667 2.00005
262 -2.8614 2.00005
263 -2.8192 2.00019
264 -2.8134 2.00022
265 -2.7834 2.00049
266 -2.7716 2.00066
267 -2.7093 2.00287
268 -2.6680 2.00671
269 -2.6500 2.00939
270 -2.5899 2.02487
271 -2.5839 2.02704
272 -2.5203 2.05473
273 -2.4689 2.07073
274 -2.4586 2.07068
275 -2.4182 2.04938
276 -2.3976 2.02016
277 -2.3751 1.96964
278 -2.3635 1.93478
279 -2.3188 1.73893
280 -2.3120 1.70044
281 2.6155 -0.00000
282 3.1697 0.00000
283 3.4912 0.00000
284 3.9217 0.00000
285 4.4177 0.00000
286 4.4448 0.00000
287 4.4979 0.00000
288 4.5486 0.00000
289 4.6514 0.00000
290 4.8348 0.00000
291 4.9051 0.00000
292 5.0115 0.00000
293 5.1565 0.00000
294 5.2057 0.00000
295 5.3446 0.00000
296 5.3641 0.00000
297 5.4189 0.00000
298 5.4890 0.00000
299 5.5384 0.00000
300 5.5724 0.00000
301 5.5930 0.00000
302 5.6550 0.00000
303 5.7413 0.00000
304 5.8510 0.00000
305 5.8731 0.00000
306 5.8873 0.00000
307 5.9621 0.00000
308 5.9960 0.00000
309 6.0906 0.00000
310 6.1367 0.00000
311 6.2476 0.00000
312 6.2906 0.00000
313 6.3545 0.00000
314 6.3996 0.00000
315 6.4244 0.00000
316 6.4646 0.00000
317 6.4862 0.00000
318 6.5170 0.00000
319 6.5608 0.00000
320 6.5809 0.00000
321 6.6045 0.00000
322 6.6522 0.00000
323 6.6748 0.00000
324 6.6793 0.00000
325 6.7092 0.00000
326 6.7557 0.00000
327 6.8083 0.00000
328 6.8379 0.00000
329 6.8425 0.00000
330 6.9060 0.00000
331 6.9137 0.00000
332 6.9369 0.00000
333 6.9844 0.00000
334 7.0288 0.00000
335 7.0794 0.00000
336 7.0892 0.00000
337 7.1089 0.00000
338 7.1255 0.00000
339 7.1507 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.8681 2.00000
2 -22.2028 2.00000
3 -21.7241 2.00000
4 -21.5310 2.00000
5 -21.4684 2.00000
6 -21.4063 2.00000
7 -21.3890 2.00000
8 -21.3611 2.00000
9 -21.2845 2.00000
10 -21.2113 2.00000
11 -21.1771 2.00000
12 -21.1525 2.00000
13 -21.1429 2.00000
14 -21.0856 2.00000
15 -21.0688 2.00000
16 -21.0424 2.00000
17 -21.0272 2.00000
18 -20.9702 2.00000
19 -20.9153 2.00000
20 -20.7170 2.00000
21 -20.6919 2.00000
22 -20.6613 2.00000
23 -20.6594 2.00000
24 -20.6263 2.00000
25 -20.4992 2.00000
26 -20.4605 2.00000
27 -20.4369 2.00000
28 -20.4148 2.00000
29 -20.3749 2.00000
30 -20.3532 2.00000
31 -20.3047 2.00000
32 -20.2517 2.00000
33 -20.1923 2.00000
34 -20.1272 2.00000
35 -20.0964 2.00000
36 -20.0927 2.00000
37 -20.0701 2.00000
38 -20.0226 2.00000
39 -20.0136 2.00000
40 -19.9773 2.00000
41 -19.9128 2.00000
42 -19.9090 2.00000
43 -19.8371 2.00000
44 -19.8289 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ 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 57668.62471 57479.58587-69007.73158 -8.56782 335.98149 -122.61171
Hartree 67730.21416 67268.63034-56835.80436 39.00917 364.67916 -58.73721
E(xc) -2610.94974 -2609.37876 -2610.88214 0.73817 -0.19352 -0.44773
Local ************************117934.34333 -10.42618 -715.95862 148.51998
n-local -802.59009 -796.67452 -783.09973 -10.29054 -3.54779 0.53993
augment 336.01207 331.16929 330.36861 -0.00227 1.35276 1.96236
Kinetic 10541.79118 10462.44272 10448.95748 -0.96248 19.46149 30.99908
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.2259997 -25.3301840 -40.2511970 9.4980561 1.7749505 0.2247032
in kB -13.1271238 -18.2438532 -28.9905880 6.8408955 1.2783932 0.1618406
external PRESSURE = -20.1205217 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
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0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.204E+02 0.112E+03 -.349E+03 0.106E+02 -.127E+03 0.330E+03 0.982E+01 0.147E+02 0.190E+02 -.250E-03 0.171E-03 -.556E-04
-.576E+02 0.824E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.331E+01 0.289E+02 -.168E+02 0.399E-03 -.102E-02 -.520E-03
-.790E+02 -.453E+02 0.117E+03 0.970E+02 0.567E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.634E-03 -.596E-03 0.152E-02
-.328E+02 0.436E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.710E+01 0.124E+02 -.158E+02 -.350E-03 -.398E-03 0.248E-02
-.747E+02 -.107E+03 -.493E+03 0.845E+02 0.131E+03 0.487E+03 -.974E+01 -.236E+02 0.630E+01 0.479E-05 -.675E-03 -.282E-03
0.138E-01 0.701E+02 0.696E+03 0.404E+00 -.869E+02 -.700E+03 -.325E+00 0.168E+02 0.342E+01 0.651E-03 -.102E-02 0.108E-02
0.816E+01 0.629E+02 -.127E+03 -.123E+02 -.790E+02 0.113E+03 0.530E+01 0.158E+02 0.124E+02 0.118E-03 -.128E-03 0.105E-02
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 0.474E-04 -.439E-03 0.224E-02
-.101E+02 -.146E+03 -.320E+03 0.282E+01 0.167E+03 0.334E+03 0.735E+01 -.212E+02 -.136E+02 -.255E-03 -.489E-03 0.320E-03
-.314E+02 0.592E+02 0.147E+03 0.366E+02 -.743E+02 -.135E+03 -.529E+01 0.152E+02 -.118E+02 -.107E-02 0.438E-04 0.213E-02
0.907E+01 0.209E+03 -.910E+03 -.152E+02 -.232E+03 0.926E+03 0.615E+01 0.222E+02 -.162E+02 0.700E-04 0.856E-03 -.113E-02
-.147E+02 -.615E+02 0.290E+03 0.181E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.898E+01 0.365E-04 -.324E-03 0.216E-02
0.752E+02 0.128E+03 -.995E+03 -.873E+02 -.132E+03 0.102E+04 0.120E+02 0.344E+01 -.295E+02 -.439E-05 0.898E-03 -.149E-02
0.707E+02 -.471E+02 0.905E+03 -.929E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.263E-03 -.202E-03 -.172E-03
0.453E+02 -.588E+02 -.110E+03 -.564E+02 0.710E+02 0.125E+03 0.109E+02 -.122E+02 -.153E+02 -.164E-03 -.255E-03 0.120E-02
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.199E-03 0.691E-03 0.205E-02
-.238E+02 0.541E+01 -.492E+03 0.265E+02 -.207E+02 0.482E+03 -.267E+01 0.152E+02 0.102E+02 -.232E-03 0.506E-06 -.494E-03
-.551E+02 0.820E+02 0.857E+03 0.507E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.480E-03 0.151E-02 0.217E-04
-.610E+02 -.365E+02 0.811E+02 0.761E+02 0.485E+02 -.941E+02 -.151E+02 -.119E+02 0.130E+02 -.596E-03 0.712E-03 0.134E-02
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-.104E+03 0.579E+02 -.651E+03 0.122E+03 -.657E+02 0.659E+03 -.176E+02 0.804E+01 -.800E+01 -.348E-03 0.598E-03 -.510E-03
0.451E+01 0.490E+02 0.702E+03 -.457E+01 -.641E+02 -.706E+03 0.166E+00 0.151E+02 0.360E+01 0.766E-03 0.107E-02 0.525E-03
0.450E+02 0.623E+02 -.183E+03 -.592E+02 -.761E+02 0.167E+03 0.133E+02 0.142E+02 0.174E+02 -.569E-03 0.377E-03 0.787E-03
0.113E+01 -.921E+02 0.655E+03 -.331E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.416E+01 0.551E-04 0.531E-03 0.166E-02
0.225E+02 0.160E+02 -.389E+03 -.325E+02 -.964E+01 0.401E+03 0.101E+02 -.645E+01 -.120E+02 -.307E-03 0.472E-03 -.987E-05
-.364E+02 0.226E+02 0.127E+03 0.461E+02 -.300E+02 -.113E+03 -.974E+01 0.739E+01 -.145E+02 -.912E-03 0.562E-04 0.223E-02
0.269E+02 -.955E+02 -.630E+03 -.405E+02 0.923E+02 0.611E+03 0.135E+02 0.321E+01 0.188E+02 0.861E-03 -.110E-02 -.323E-04
-.232E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 -.148E-03 0.466E-03 0.206E-02
0.847E+02 -.168E+03 -.804E+03 -.862E+02 0.180E+03 0.817E+03 0.176E+01 -.112E+02 -.127E+02 0.246E-03 -.856E-03 -.572E-03
0.173E+02 0.113E+03 -.933E+03 -.172E+02 -.118E+03 0.950E+03 -.163E+00 0.456E+01 -.170E+02 0.548E-03 -.393E-03 -.331E-04
-.594E+00 0.367E+01 -.485E+03 -.204E+02 0.196E+02 0.476E+03 0.208E+02 -.232E+02 0.857E+01 -.410E-03 -.334E-03 -.631E-03
-.899E+02 -.169E+03 -.945E+03 0.118E+03 0.163E+03 0.972E+03 -.282E+02 0.660E+01 -.267E+02 -.252E-04 -.354E-03 -.742E-03
-.899E+02 0.831E+01 -.922E+03 0.111E+03 0.225E+02 0.932E+03 -.216E+02 -.307E+02 -.106E+02 -.172E-03 -.444E-03 -.378E-03
0.991E+02 -.159E+03 -.720E+03 -.109E+03 0.186E+03 0.697E+03 0.968E+01 -.267E+02 0.232E+02 -.371E-03 -.488E-03 -.752E-03
-.959E+02 0.250E+02 -.929E+03 0.760E+02 -.342E+02 0.957E+03 0.198E+02 0.960E+01 -.284E+02 0.738E-03 -.117E-02 -.555E-03
0.159E+03 -.340E+02 -.873E+03 -.174E+03 -.622E+01 0.876E+03 0.139E+02 0.406E+02 -.240E+01 0.635E-03 -.157E-02 -.501E-04
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.856E-04 -.466E-03 -.148E-03
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.198E-04 -.189E-03 -.339E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.720E-04 0.216E-03 -.395E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.773E-04 0.275E-03 -.240E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.480E+00 -.101E-04 -.254E-04 -.229E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.212E-03 -.159E-03 -.471E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.134E-03 0.483E-03 0.629E-04
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.209E-03 0.234E-03 -.343E-03
-.322E+02 0.413E+02 -.287E+02 0.377E+02 -.446E+02 0.243E+02 -.557E+01 0.326E+01 0.434E+01 -.193E-03 0.608E-04 0.103E-04
0.451E+02 0.545E+02 -.944E+02 -.508E+02 -.590E+02 0.911E+02 0.568E+01 0.459E+01 0.338E+01 0.103E-03 0.224E-03 -.777E-04
0.480E+02 -.769E+02 -.145E+03 -.531E+02 0.836E+02 0.144E+03 0.507E+01 -.657E+01 0.628E+00 0.440E-04 -.339E-05 -.146E-03
-.241E+02 0.752E+02 -.160E+03 0.265E+02 -.829E+02 0.160E+03 -.239E+01 0.773E+01 -.323E+00 -.284E-04 0.577E-04 -.119E-03
0.352E+02 0.624E+00 -.195E+03 -.398E+02 -.373E+01 0.202E+03 0.465E+01 0.304E+01 -.621E+01 -.926E-04 -.147E-03 -.647E-04
-.920E+02 -.128E+02 -.145E+03 0.997E+02 0.142E+02 0.144E+03 -.798E+01 -.145E+01 0.805E+00 -.343E-03 -.255E-03 -.875E-05
-.289E+02 -.636E+02 -.179E+03 0.345E+02 0.680E+02 0.186E+03 -.480E+01 -.450E+01 -.587E+01 0.149E-03 -.211E-03 -.111E-03
0.564E+02 -.848E+02 -.112E+03 -.601E+02 0.895E+02 0.107E+03 0.331E+01 -.522E+01 0.469E+01 -.613E-05 -.906E-04 0.501E-05
-----------------------------------------------------------------------------------------------
-.103E+03 -.890E+02 0.824E+02 0.647E-12 -.540E-12 -.152E-11 0.104E+03 0.891E+02 -.824E+02 0.279E-02 -.417E-02 0.649E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.012439 0.078781 -0.004636
3.61639 1.20186 7.19583 -0.064175 -0.047724 0.008600
2.94142 0.85774 14.25526 -0.084981 -0.213571 0.208298
0.95336 3.86737 3.50655 -0.033151 0.007284 0.098287
0.88511 3.71588 10.83686 -0.238685 0.396420 -0.837504
3.39957 3.60760 5.35624 0.014069 0.010275 0.065462
3.33437 3.36799 12.56579 0.265645 0.230630 -0.250539
1.23036 6.14443 8.94875 -0.068729 -0.162448 0.137603
3.67381 6.07690 7.18436 0.000242 0.013418 0.119151
3.23370 5.76095 14.45559 0.177379 -0.032272 -0.020912
1.08088 8.72505 3.43409 0.003075 -0.003894 0.102387
0.83505 8.52989 10.86021 0.375643 -0.215173 -0.021994
3.47900 8.48857 5.35309 0.001345 -0.052557 0.097618
3.35401 8.16406 12.63522 -0.017350 0.203324 -0.299726
6.06295 1.68164 9.06016 0.061052 -0.076452 -0.240203
8.44711 0.95776 7.22042 0.080540 -0.004448 -0.028394
7.89981 1.21023 14.46772 0.136389 -0.004061 -0.065432
5.78885 3.58967 3.47989 0.006560 0.012386 0.073986
5.82152 4.13223 10.79981 -0.293160 0.871743 -0.275331
8.22723 3.38064 5.37634 0.031405 0.011679 0.091673
8.14598 3.44835 12.55552 -0.033593 0.045665 -0.014547
6.13485 6.60862 9.02305 -0.045578 -0.073226 0.100812
8.50944 5.88563 7.14719 0.030224 0.041534 0.092636
7.93557 6.40604 15.28479 0.307681 0.119010 -0.197445
5.86005 8.46696 3.45793 0.003252 0.020415 0.098676
5.72428 9.00627 10.85230 0.337388 -0.686905 0.503814
8.32562 8.27961 5.30484 0.009270 -0.020423 0.111069
8.17062 8.34170 12.77538 -0.042615 0.050700 -0.196295
9.39692 3.78445 15.24838 0.002415 -0.131891 -0.008184
5.24907 2.17706 15.23611 -0.082743 -0.143686 0.062967
5.51498 5.02783 16.55278 0.178690 0.067879 0.070950
0.67119 0.16173 2.42132 -0.005275 -0.012815 -0.041521
0.76780 0.29346 10.27278 -0.097169 -0.027195 0.006857
2.91128 2.35946 6.28834 -0.001255 0.035756 -0.017223
2.93206 1.80737 12.92060 -0.044222 -0.073256 0.028219
1.47831 2.63152 2.52086 0.014535 0.002128 -0.049348
1.49556 2.70844 9.72226 -0.035406 -0.138459 -0.049028
4.04844 4.78404 6.27610 0.012950 -0.110255 -0.064523
3.46253 4.25296 13.92738 -0.058759 -0.133608 0.053225
4.50654 3.02370 4.31286 0.061237 -0.024248 -0.048863
4.34341 3.66693 11.26079 -0.573167 -0.728463 1.291699
2.14386 4.25717 4.55451 -0.076935 0.020239 -0.055123
1.90690 3.96102 12.02955 0.030204 -0.013337 0.134965
2.57870 0.69806 8.34730 0.032822 -0.002238 -0.022540
1.45492 0.69881 14.93297 0.168227 -0.076360 -0.231236
0.11021 1.42344 7.87481 -0.027875 0.020494 -0.022813
8.73782 2.25648 15.43463 -0.049032 0.042465 -0.043163
0.46855 5.08377 2.57039 0.014728 -0.001324 -0.025285
0.66453 5.14960 10.10374 -0.272370 0.138595 -0.391469
2.97805 7.24526 6.28421 -0.022477 0.086145 -0.069974
3.72488 6.70464 13.21063 -0.031088 -0.071181 -0.050035
1.58928 7.44464 2.49881 0.010868 -0.016034 -0.044090
1.37728 7.59736 9.65529 -0.047840 0.113128 0.021676
4.08337 9.68223 6.28579 0.016987 -0.058575 -0.038488
3.65774 9.19817 13.85344 -0.125876 0.138918 0.092575
4.61780 7.90053 4.34818 0.057716 0.008436 -0.044993
4.25961 8.49336 11.33067 0.187830 0.035863 -0.124949
2.24916 9.12422 4.50229 -0.070386 0.025390 -0.056054
1.80228 8.39933 12.17184 0.070862 -0.016923 0.077591
2.67365 5.63953 8.39714 0.042423 0.020217 -0.063709
0.25361 6.27231 7.66067 -0.003380 0.048038 -0.073516
8.98458 5.24971 15.92124 0.081376 -0.051650 0.022399
5.41072 9.63904 2.44869 0.023848 -0.013952 -0.036451
5.58200 0.79556 10.34351 0.073163 -0.045810 0.263418
7.93904 1.91280 6.00913 -0.027741 0.061777 -0.024248
7.63237 1.96637 13.03222 -0.016935 -0.072334 0.117288
6.31234 2.32119 2.53686 -0.010084 -0.008149 -0.038658
6.39338 3.17739 9.61049 0.080527 -0.049444 0.211209
8.53974 4.34863 6.64330 -0.017874 -0.111189 -0.089382
8.97530 4.18100 13.72435 0.033910 0.061227 0.083747
9.47558 3.22251 4.35528 0.092249 -0.018221 -0.079101
9.19630 3.19497 11.41241 1.129305 -0.332914 -1.774794
6.95325 3.96298 4.55802 -0.068853 0.018463 -0.053132
6.85783 4.25697 12.05064 0.034696 0.007005 0.049583
7.36775 0.96360 8.43014 -0.104000 0.029605 0.077306
6.48191 1.04527 15.28853 0.028544 -0.078625 0.017230
4.92637 1.82554 7.91693 0.050762 0.018171 0.065142
3.81833 1.45192 15.51515 -0.076544 0.052558 -0.172591
5.37401 4.77851 2.47698 0.012891 0.011741 -0.051315
5.70209 5.65574 10.26315 -0.203651 0.040872 -0.322887
8.02405 6.79255 5.89061 -0.023776 0.078961 -0.068171
8.13643 7.00551 13.74095 -0.033557 -0.088121 0.068998
6.35244 7.18407 2.51896 0.016246 0.001636 -0.039891
6.29235 8.10836 9.62738 -0.012733 0.128109 -0.045383
8.64195 9.21814 6.59683 0.000824 -0.065144 -0.054673
8.59396 9.53946 13.93135 -0.026029 0.160211 0.089759
9.57290 8.14634 4.28435 0.100448 -0.006966 -0.078029
9.10077 8.08767 11.38626 -0.881505 0.394013 1.967693
7.05564 8.87635 4.48975 -0.087677 0.048009 -0.078932
6.73023 8.83928 12.16399 0.094873 -0.041540 0.094415
7.53745 6.07474 8.42896 -0.012584 -0.013305 -0.017930
6.50194 5.68225 15.38224 -0.052091 -0.047289 -0.340396
5.04257 6.65376 7.83014 -0.022106 0.018686 -0.075133
4.13576 5.81681 15.81159 0.299404 -0.077580 -0.024648
5.36726 3.40497 16.26697 -0.011522 0.180054 0.065001
5.26535 2.62925 13.64888 -0.119471 0.049790 -0.038260
8.11130 7.61329 16.38198 0.040873 0.016587 0.089883
1.17848 3.57561 15.76911 0.001134 0.033773 0.001584
1.73384 6.33050 14.77784 0.079502 0.050467 -0.084146
6.56579 4.98996 17.90757 -0.185673 0.385241 -0.306588
4.30798 5.66300 18.03506 -0.575222 0.354433 -0.087711
0.97890 1.10553 2.51757 -0.001024 -0.007332 0.007817
1.91994 2.91559 1.70414 0.005424 -0.010261 0.024262
0.90863 5.97807 2.57133 -0.004057 -0.014977 0.013331
2.02044 7.69333 1.66475 -0.000790 -0.009550 0.042433
5.74587 0.83143 2.53578 0.000723 -0.017524 -0.010130
6.68857 2.58671 1.68167 0.000200 -0.003972 0.027708
5.74850 5.70069 2.54215 0.004825 -0.012812 0.009497
6.74205 7.43679 1.66582 0.007953 -0.014384 0.036075
5.98233 2.20423 13.12497 -0.008092 0.020376 0.000204
0.77742 0.13981 14.49723 0.040063 0.081193 0.067041
7.50884 8.36724 16.28179 0.017035 0.112503 0.004415
1.44664 2.63233 15.79440 -0.017023 0.050009 -0.013690
1.21196 5.95825 15.50708 0.006561 -0.065985 0.151650
7.51693 5.16671 17.77795 -0.240648 -0.091958 -0.219554
4.82622 6.17104 18.66618 0.762435 -0.103443 0.891843
3.89631 6.35701 17.45058 -0.462474 -0.534991 0.003185
-----------------------------------------------------------------------------------
total drift: 0.082398 0.034060 0.041398
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9564968024 eV
energy without entropy= -846.0963182812 energy(sigma->0) = -846.00310396
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.979 0.495 2.104
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.534 2.159
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.984 0.507 2.117
11 0.627 0.983 0.505 2.115
12 0.620 0.980 0.515 2.115
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.560 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.947 0.471 2.039
25 0.629 0.982 0.501 2.112
26 0.616 0.966 0.503 2.085
27 0.617 0.980 0.519 2.116
28 0.599 0.889 0.430 1.917
29 0.623 0.957 0.475 2.055
30 0.625 0.973 0.494 2.092
31 0.588 0.869 0.427 1.884
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.008 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.215
42 1.234 2.991 0.005 4.230
43 1.238 3.009 0.006 4.254
44 1.235 2.992 0.006 4.232
45 1.240 2.962 0.010 4.212
46 1.230 3.006 0.005 4.241
47 1.237 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.989 0.006 4.229
51 1.237 2.991 0.006 4.234
52 1.238 2.971 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 2.985 0.007 4.233
56 1.235 2.991 0.006 4.231
57 1.232 3.000 0.005 4.238
58 1.234 2.992 0.005 4.231
59 1.233 2.991 0.005 4.229
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.950 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.990 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 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.231 3.006 0.005 4.242
76 1.240 2.955 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.244 2.969 0.007 4.220
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.239 2.954 0.006 4.198
89 1.233 2.994 0.005 4.232
90 1.229 2.980 0.004 4.213
91 1.231 3.009 0.005 4.245
92 1.240 2.985 0.006 4.231
93 1.230 3.008 0.005 4.243
94 1.238 2.966 0.005 4.210
95 1.230 2.994 0.005 4.228
96 1.245 2.982 0.010 4.238
97 1.244 2.954 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.242 2.963 0.010 4.215
100 1.244 2.938 0.010 4.192
101 1.257 2.956 0.016 4.229
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 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 0.153
111 0.147 0.006 0.000 0.153
112 0.154 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.158
115 0.152 0.006 0.000 0.158
116 0.158 0.006 0.000 0.164
117 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 108.10 239.22 16.07 363.39
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1069.371
User time (sec): 863.442
System time (sec): 205.929
Elapsed time (sec): 1069.898
Maximum memory used (kb): 946480.
Average memory used (kb): N/A
Minor page faults: 336899
Major page faults: 0
Voluntary context switches: 25098