iterations/neb0_image05_iter25_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 03:48:58
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 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 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
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 1.60 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 0.344 0.349 0.537- 39 1.63 43 1.64 35 1.66 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 0.329 0.594 0.618- 39 1.62 99 1.64 94 1.65 51 1.65
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 0.343 0.839 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
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 0.813 0.122 0.617- 66 1.64 47 1.65 76 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 0.353 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 0.813 0.655 0.651- 92 1.63 97 1.65 82 1.66 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 1.66 88 1.68 86 1.72
29 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.220 0.651- 95 1.62 78 1.63 96 1.66 76 1.70
31 0.572 0.515 0.708- 92 1.65 95 1.65 100 1.68 94 1.87
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 0.302 0.187 0.552- 3 1.64 7 1.66
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 0.358 0.439 0.596- 10 1.62 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 0.407 0.514- 5 1.60 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.151 0.072 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 0.378 0.688 0.564- 14 1.61 10 1.65
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 1.62 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 0.865 0.520- 14 1.63 12 1.63
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 0.924 0.539 0.679- 29 1.67 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 0.784 0.200 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 0.920 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 0.436 0.514- 21 1.60 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.667 0.099 0.651- 17 1.65 30 1.70
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.662- 30 1.63 3 1.64
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 0.834 0.718 0.586- 28 1.66 24 1.66
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 0.886 0.979 0.594- 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 1.68
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 0.664 0.580 0.655- 24 1.63 31 1.65
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.415 0.601 0.679- 10 1.65 31 1.87
95 0.556 0.350 0.694- 30 1.62 31 1.65
96 0.542 0.269 0.583- 110 0.99 30 1.66
97 0.830 0.779 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.171 0.646 0.627- 114 0.97 10 1.64
100 0.676 0.494 0.764- 115 0.97 31 1.68
101 0.443 0.626 0.774- 116 0.92 117 1.05
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 0.615 0.228 0.560- 96 0.99
111 0.081 0.015 0.619- 45 0.98
112 0.768 0.857 0.695- 97 0.97
113 0.149 0.269 0.675- 98 0.98
114 0.118 0.614 0.660- 99 0.97
115 0.770 0.527 0.767- 100 0.97
116 0.497 0.613 0.805- 101 0.92
117 0.404 0.648 0.733- 101 1.05
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
0.302810390 0.087781050 0.608856780
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.344243130 0.349094310 0.537371900
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.328930370 0.593760270 0.618485120
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343379050 0.838753140 0.538964420
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.813273360 0.121737620 0.616780620
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835670660 0.353188750 0.535931200
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.813266970 0.655287330 0.651394490
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838806790 0.856103760 0.544722530
0.965027430 0.387366540 0.650751850
0.542263860 0.220240290 0.651207430
0.572312650 0.515475780 0.707542330
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302418020 0.187389410 0.552182490
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357574340 0.439227320 0.595742080
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195938150 0.406675920 0.513927470
0.264636230 0.071637870 0.356300840
0.150719370 0.071891370 0.637303900
0.011309780 0.146078830 0.336132900
0.896314500 0.230810450 0.658296910
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.377655370 0.687889050 0.563650350
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374748920 0.943969520 0.591441610
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184589790 0.864905870 0.519677790
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.924372610 0.539416250 0.679030790
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783952570 0.200347220 0.555979170
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920227510 0.428833190 0.585951820
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703595860 0.436129300 0.514485700
0.756106810 0.098888730 0.359836870
0.666819390 0.098641640 0.651154250
0.505562790 0.187344010 0.337930610
0.393846580 0.148199060 0.662351830
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834212920 0.717897920 0.585873270
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.886395930 0.978530080 0.593578810
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690924550 0.907220840 0.519226500
0.773522520 0.623413830 0.359786520
0.664246270 0.579883990 0.655094350
0.517488120 0.682834440 0.334225970
0.415369450 0.601172140 0.678787220
0.556276770 0.349917020 0.693834740
0.541583920 0.269028050 0.583392330
0.829570610 0.779142270 0.698764200
0.121222590 0.365793620 0.673001190
0.170659310 0.645712570 0.627213740
0.675690730 0.493939200 0.763973380
0.443017350 0.626119580 0.773536190
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
0.614916690 0.227906450 0.560016970
0.081031940 0.014535500 0.618971800
0.768332550 0.857494730 0.694928080
0.148565270 0.269171150 0.674600140
0.118109750 0.613843860 0.659961150
0.769946110 0.526582580 0.766672690
0.496818620 0.613236800 0.805307300
0.403747650 0.648215970 0.732743750
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
0.30281039 0.08778105 0.60885678
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34424313 0.34909431 0.53737190
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.32893037 0.59376027 0.61848512
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34337905 0.83875314 0.53896442
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81327336 0.12173762 0.61678062
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83567066 0.35318875 0.53593120
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81326697 0.65528733 0.65139449
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83880679 0.85610376 0.54472253
0.96502743 0.38736654 0.65075185
0.54226386 0.22024029 0.65120743
0.57231265 0.51547578 0.70754233
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30241802 0.18738941 0.55218249
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35757434 0.43922732 0.59574208
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19593815 0.40667592 0.51392747
0.26463623 0.07163787 0.35630084
0.15071937 0.07189137 0.63730390
0.01130978 0.14607883 0.33613290
0.89631450 0.23081045 0.65829691
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.37765537 0.68788905 0.56365035
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37474892 0.94396952 0.59144161
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18458979 0.86490587 0.51967779
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92437261 0.53941625 0.67903079
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78395257 0.20034722 0.55597917
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92022751 0.42883319 0.58595182
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70359586 0.43612930 0.51448570
0.75610681 0.09888873 0.35983687
0.66681939 0.09864164 0.65115425
0.50556279 0.18734401 0.33793061
0.39384658 0.14819906 0.66235183
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83421292 0.71789792 0.58587327
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88639593 0.97853008 0.59357881
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69092455 0.90722084 0.51922650
0.77352252 0.62341383 0.35978652
0.66424627 0.57988399 0.65509435
0.51748812 0.68283444 0.33422597
0.41536945 0.60117214 0.67878722
0.55627677 0.34991702 0.69383474
0.54158392 0.26902805 0.58339233
0.82957061 0.77914227 0.69876420
0.12122259 0.36579362 0.67300119
0.17065931 0.64571257 0.62721374
0.67569073 0.49393920 0.76397338
0.44301735 0.62611958 0.77353619
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
0.61491669 0.22790645 0.56001697
0.08103194 0.01453550 0.61897180
0.76833255 0.85749473 0.69492808
0.14856527 0.26917115 0.67460014
0.11810975 0.61384386 0.65996115
0.76994611 0.52658258 0.76667269
0.49681862 0.61323680 0.80530730
0.40374765 0.64821597 0.73274375
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95068134 0.85536664 14.26410181
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.35441522 3.40168667 12.58937691
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.20520278 5.78579007 14.48967148
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34599534 8.17307900 12.62668596
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.92479587 1.18625033 14.44973900
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14304233 3.44158420 12.55562466
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.92473360 6.38532944 15.26066167
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17360178 8.34214899 12.76158512
9.40353609 3.77462352 15.24560610
5.28399258 2.14609186 15.25627928
5.57679760 5.02296095 16.57607529
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94685796 1.82598238 12.93635468
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48431879 4.27997156 13.95685481
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90928403 3.96278030 12.04012831
2.57870011 0.69806233 8.34730206
1.46865777 0.70053251 14.93055183
0.11020612 1.42343886 7.87481402
8.73397531 2.24909088 15.42236935
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.67999477 6.70301103 13.20502003
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65167340 9.19834107 13.85610478
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79870198 8.42791957 12.17484497
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00738251 5.25624455 15.90811606
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63908471 1.95224742 13.02530208
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.96699133 4.17868783 13.72749173
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85606321 4.24978346 12.05320634
7.36774671 0.96360343 8.43014304
6.49770152 0.96119571 15.25503340
4.92636561 1.82553998 7.91693019
3.83776711 1.44409906 15.51736672
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.12883764 6.99542706 13.72565149
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.63732559 9.53511023 13.90617442
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73258991 8.84025018 12.16427229
7.53745096 6.07474385 8.42896346
6.47262821 5.65057516 15.34734080
5.04256984 6.65375729 7.83013907
4.04749284 5.85801371 15.90240978
5.42053886 3.40970342 16.25493826
5.27736702 2.62149541 13.66752882
8.08360149 7.59221160 16.37042407
1.18123171 3.56441009 15.76685652
1.66295893 6.29202991 14.69416279
6.58414669 4.81310163 17.89812388
4.31690282 6.10110955 18.12215833
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
5.99194500 2.22079338 13.11989837
0.78960115 0.14163856 14.50107326
7.48687823 8.35570305 16.28055268
1.44766753 2.62288982 15.80431621
1.15089920 5.98149100 15.46135863
7.50260128 5.13118917 17.96136245
4.84115962 5.97557561 18.86648173
3.93424630 6.31642384 17.16648610
--------------------------------------------------------------------------------------------------------
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 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4235230E+04 (-0.2385881E+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 = 46046.90579531
-Hartree energ DENC = -76160.30165970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93185379
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01483867
eigenvalues EBANDS = -1924.38041359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.23033088 eV
energy without entropy = 4235.21549221 energy(sigma->0) = 4235.22538466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4660252E+04 (-0.4564391E+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 = 46046.90579531
-Hartree energ DENC = -76160.30165970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93185379
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01559180
eigenvalues EBANDS = -6584.63327103
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.02177343 eV
energy without entropy = -425.03736523 energy(sigma->0) = -425.02697069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159452E+03 (-0.5136360E+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 = 46046.90579531
-Hartree energ DENC = -76160.30165970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93185379
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02671657
eigenvalues EBANDS = -7100.58955889
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -940.96693653 eV
energy without entropy = -940.99365309 energy(sigma->0) = -940.97584205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241661E+02 (-0.1236889E+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 = 46046.90579531
-Hartree energ DENC = -76160.30165970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93185379
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02671777
eigenvalues EBANDS = -7113.00617488
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.38355131 eV
energy without entropy = -953.41026908 energy(sigma->0) = -953.39245723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4091393E+00 (-0.4085755E+00)
number of electron 560.0000086 magnetization
augmentation part 51.9232951 magnetization
Broyden mixing:
rms(total) = 0.81004E+01 rms(broyden)= 0.80947E+01
rms(prec ) = 0.84133E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -76160.30165970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.93185379
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02644093
eigenvalues EBANDS = -7113.41503734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.79269062 eV
energy without entropy = -953.81913155 energy(sigma->0) = -953.80150426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081828E+03 (-0.4709371E+02)
number of electron 560.0000076 magnetization
augmentation part 42.2615401 magnetization
Broyden mixing:
rms(total) = 0.37493E+01 rms(broyden)= 0.37470E+01
rms(prec ) = 0.37820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1308
1.1308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77474.86624303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75779071
PAW double counting = 45748.56163965 -45351.94227625
entropy T*S EENTRO = 0.01827955
eigenvalues EBANDS = -5750.76206537
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.60990844 eV
energy without entropy = -845.62818799 energy(sigma->0) = -845.61600162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4223805E+00 (-0.1449142E+01)
number of electron 560.0000077 magnetization
augmentation part 41.5808130 magnetization
Broyden mixing:
rms(total) = 0.14542E+01 rms(broyden)= 0.14540E+01
rms(prec ) = 0.14825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
1.2717 1.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77688.80242045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.69624020
PAW double counting = 65161.12275285 -64764.17628817
entropy T*S EENTRO = 0.01434665
eigenvalues EBANDS = -5547.66512528
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.18752790 eV
energy without entropy = -845.20187455 energy(sigma->0) = -845.19231012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3412604E+00 (-0.9506629E-01)
number of electron 560.0000077 magnetization
augmentation part 41.7932463 magnetization
Broyden mixing:
rms(total) = 0.60004E+00 rms(broyden)= 0.60001E+00
rms(prec ) = 0.61836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5585
1.0854 1.0854 2.5047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77793.22757510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.57175113
PAW double counting = 74941.68156874 -74544.79283248
entropy T*S EENTRO = 0.02658144
eigenvalues EBANDS = -5446.72872756
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.84626753 eV
energy without entropy = -844.87284897 energy(sigma->0) = -844.85512801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.6648758E-01 (-0.4441033E-01)
number of electron 560.0000072 magnetization
augmentation part 41.7184267 magnetization
Broyden mixing:
rms(total) = 0.13338E+00 rms(broyden)= 0.13292E+00
rms(prec ) = 0.14884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.5049 1.1037 1.1037 0.6731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77932.68983042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.48752827
PAW double counting = 82771.20980594 -82374.90795770
entropy T*S EENTRO = 0.05786843
eigenvalues EBANDS = -5312.56016078
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77977996 eV
energy without entropy = -844.83764839 energy(sigma->0) = -844.79906943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.7792749E-02 (-0.7658209E-02)
number of electron 560.0000080 magnetization
augmentation part 41.6978514 magnetization
Broyden mixing:
rms(total) = 0.12468E+00 rms(broyden)= 0.12355E+00
rms(prec ) = 0.14700E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
2.5164 1.4557 1.0310 1.0310 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77941.29623301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76035529
PAW double counting = 82527.14577407 -82130.82556576
entropy T*S EENTRO = 0.06996051
eigenvalues EBANDS = -5304.24924461
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.77198721 eV
energy without entropy = -844.84194772 energy(sigma->0) = -844.79530738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2815920E-01 (-0.2000894E-02)
number of electron 560.0000076 magnetization
augmentation part 41.6874019 magnetization
Broyden mixing:
rms(total) = 0.10260E+00 rms(broyden)= 0.10165E+00
rms(prec ) = 0.11678E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.5360 1.5057 1.0217 1.0217 0.4344 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77959.90592395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.03908583
PAW double counting = 82255.39521574 -81859.02548638
entropy T*S EENTRO = 0.10151061
eigenvalues EBANDS = -5285.97119616
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.74382800 eV
energy without entropy = -844.84533862 energy(sigma->0) = -844.77766487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.5606425E-02 (-0.2953972E-02)
number of electron 560.0000075 magnetization
augmentation part 41.6867399 magnetization
Broyden mixing:
rms(total) = 0.53354E-01 rms(broyden)= 0.52784E-01
rms(prec ) = 0.65818E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0968
2.5618 1.7329 1.0095 1.0095 0.7683 0.2977 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77967.10961463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11520522
PAW double counting = 82196.15743881 -81799.76052203
entropy T*S EENTRO = 0.10185632
eigenvalues EBANDS = -5278.86555158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73822158 eV
energy without entropy = -844.84007790 energy(sigma->0) = -844.77217369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.4558815E-02 (-0.1668527E-02)
number of electron 560.0000076 magnetization
augmentation part 41.6898652 magnetization
Broyden mixing:
rms(total) = 0.53943E-01 rms(broyden)= 0.53654E-01
rms(prec ) = 0.66542E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0306
2.5573 1.7219 1.0147 1.0147 0.6907 0.6907 0.3234 0.2317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77978.62507507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21577459
PAW double counting = 82033.86070794 -81637.40461950
entropy T*S EENTRO = 0.10688659
eigenvalues EBANDS = -5267.51030361
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73366277 eV
energy without entropy = -844.84054935 energy(sigma->0) = -844.76929163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.2858255E-02 (-0.1436533E-02)
number of electron 560.0000076 magnetization
augmentation part 41.6897782 magnetization
Broyden mixing:
rms(total) = 0.28640E-01 rms(broyden)= 0.28330E-01
rms(prec ) = 0.39113E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1049
2.5688 2.3730 1.0023 1.0023 1.0472 1.0472 0.3369 0.3369 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -77983.03586485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23859879
PAW double counting = 81999.53756988 -81603.07239775
entropy T*S EENTRO = 0.10804948
eigenvalues EBANDS = -5263.12972636
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73080451 eV
energy without entropy = -844.83885399 energy(sigma->0) = -844.76682100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.3910004E-02 (-0.8758107E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6919351 magnetization
Broyden mixing:
rms(total) = 0.20222E-01 rms(broyden)= 0.20146E-01
rms(prec ) = 0.28383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1171
2.7038 2.5130 1.1329 1.1329 0.9818 0.8885 0.8885 0.3511 0.3511 0.2276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78002.04396998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35336977
PAW double counting = 81800.55134970 -81404.02372360
entropy T*S EENTRO = 0.11855348
eigenvalues EBANDS = -5244.30544017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.72689451 eV
energy without entropy = -844.84544799 energy(sigma->0) = -844.76641233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1319975E-03 (-0.7817752E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6918678 magnetization
Broyden mixing:
rms(total) = 0.13217E-01 rms(broyden)= 0.13133E-01
rms(prec ) = 0.19446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.8659 2.5932 1.2343 1.2343 1.0900 1.0900 0.7771 0.7771 0.3486 0.3486
0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78012.77202968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40131631
PAW double counting = 81780.62364595 -81384.08063475
entropy T*S EENTRO = 0.12508697
eigenvalues EBANDS = -5233.64711362
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.72676251 eV
energy without entropy = -844.85184948 energy(sigma->0) = -844.76845817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3633
total energy-change (2. order) :-0.1880181E-02 (-0.2828201E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6912531 magnetization
Broyden mixing:
rms(total) = 0.10574E-01 rms(broyden)= 0.10542E-01
rms(prec ) = 0.14787E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
3.0231 2.6729 1.9536 1.0913 1.0913 1.0834 0.8873 0.8873 0.7956 0.3483
0.3483 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78023.48532632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.43442258
PAW double counting = 81791.90526200 -81395.35879044
entropy T*S EENTRO = 0.13107636
eigenvalues EBANDS = -5222.97825317
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.72864269 eV
energy without entropy = -844.85971905 energy(sigma->0) = -844.77233481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2500301E-02 (-0.2031155E-03)
number of electron 560.0000075 magnetization
augmentation part 41.6895542 magnetization
Broyden mixing:
rms(total) = 0.99404E-02 rms(broyden)= 0.98745E-02
rms(prec ) = 0.12736E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2076
3.2365 2.6267 2.1656 1.1717 1.1717 1.0257 1.0257 0.8846 0.8846 0.5829
0.3478 0.3478 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78030.76905685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45634314
PAW double counting = 81818.73310767 -81422.18891598
entropy T*S EENTRO = 0.13376442
eigenvalues EBANDS = -5215.71935169
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73114299 eV
energy without entropy = -844.86490741 energy(sigma->0) = -844.77573113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1592265E-02 (-0.8512784E-04)
number of electron 560.0000075 magnetization
augmentation part 41.6900753 magnetization
Broyden mixing:
rms(total) = 0.85378E-02 rms(broyden)= 0.85321E-02
rms(prec ) = 0.10558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
3.4033 2.5958 2.0492 1.3354 1.3354 1.0321 1.0321 0.8365 0.8365 0.5967
0.5967 0.3483 0.3483 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78034.28802597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46148732
PAW double counting = 81831.40599082 -81434.86026282
entropy T*S EENTRO = 0.13463143
eigenvalues EBANDS = -5212.20952234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73273526 eV
energy without entropy = -844.86736668 energy(sigma->0) = -844.77761240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1268860E-02 (-0.2769825E-04)
number of electron 560.0000075 magnetization
augmentation part 41.6901861 magnetization
Broyden mixing:
rms(total) = 0.46193E-02 rms(broyden)= 0.45819E-02
rms(prec ) = 0.62890E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
4.1752 2.6104 2.2443 1.4860 1.4860 0.9928 0.9928 0.9394 0.9394 0.8237
0.8237 0.6049 0.3481 0.3481 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78036.66879358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46555926
PAW double counting = 81834.89218293 -81438.34521049
entropy T*S EENTRO = 0.13510924
eigenvalues EBANDS = -5209.83581778
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73400412 eV
energy without entropy = -844.86911336 energy(sigma->0) = -844.77904053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.1981536E-02 (-0.2330886E-04)
number of electron 560.0000075 magnetization
augmentation part 41.6898309 magnetization
Broyden mixing:
rms(total) = 0.32772E-02 rms(broyden)= 0.32689E-02
rms(prec ) = 0.41763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
4.9046 2.6216 2.4401 1.5368 1.5368 1.0378 1.0378 0.9752 0.9752 0.7968
0.7968 0.6119 0.6119 0.3481 0.3481 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78040.51288330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47303833
PAW double counting = 81847.63832982 -81451.09217799
entropy T*S EENTRO = 0.13600818
eigenvalues EBANDS = -5206.00126699
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73598565 eV
energy without entropy = -844.87199384 energy(sigma->0) = -844.78132172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.7932810E-03 (-0.1691958E-04)
number of electron 560.0000075 magnetization
augmentation part 41.6896452 magnetization
Broyden mixing:
rms(total) = 0.26224E-02 rms(broyden)= 0.26165E-02
rms(prec ) = 0.32024E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3304
5.4988 2.7005 2.4902 1.6663 1.6663 1.0796 1.0796 0.9865 0.9865 0.8109
0.8109 0.7633 0.6512 0.2273 0.3481 0.3481 0.5024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78042.07474789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47539479
PAW double counting = 81852.65060181 -81456.10514997
entropy T*S EENTRO = 0.13655906
eigenvalues EBANDS = -5204.44240303
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73677893 eV
energy without entropy = -844.87333800 energy(sigma->0) = -844.78229862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.6172058E-03 (-0.4958908E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6897076 magnetization
Broyden mixing:
rms(total) = 0.19924E-02 rms(broyden)= 0.19902E-02
rms(prec ) = 0.24745E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
6.1296 2.8425 2.4929 1.8252 1.8252 0.9678 0.9678 1.1003 1.1003 1.0485
0.8017 0.8017 0.7352 0.6765 0.2273 0.3481 0.3481 0.5138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78042.97531193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47507712
PAW double counting = 81853.47452259 -81456.92945371
entropy T*S EENTRO = 0.13660982
eigenvalues EBANDS = -5203.54180633
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73739614 eV
energy without entropy = -844.87400596 energy(sigma->0) = -844.78293275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.4148846E-03 (-0.3175040E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6896215 magnetization
Broyden mixing:
rms(total) = 0.85881E-03 rms(broyden)= 0.84521E-03
rms(prec ) = 0.10400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4204
6.7513 2.8723 2.4657 1.9242 1.9242 1.3124 1.3124 1.1067 1.1067 0.8918
0.8918 0.8091 0.8091 0.6889 0.6889 0.2273 0.3481 0.3481 0.5082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78043.68890604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47587522
PAW double counting = 81853.24937755 -81456.70483034
entropy T*S EENTRO = 0.13659964
eigenvalues EBANDS = -5202.82889335
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73781103 eV
energy without entropy = -844.87441067 energy(sigma->0) = -844.78334424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1954630E-03 (-0.1890041E-05)
number of electron 560.0000075 magnetization
augmentation part 41.6895487 magnetization
Broyden mixing:
rms(total) = 0.62556E-03 rms(broyden)= 0.62477E-03
rms(prec ) = 0.73196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
7.2276 3.0302 2.5102 2.5102 1.7866 1.7866 1.1150 1.1150 0.9599 0.9599
0.9677 0.7816 0.7816 0.7807 0.7807 0.6635 0.2273 0.3481 0.3481 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78044.05533918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47644361
PAW double counting = 81851.96810264 -81455.42358450
entropy T*S EENTRO = 0.13665326
eigenvalues EBANDS = -5202.46324862
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73800649 eV
energy without entropy = -844.87465975 energy(sigma->0) = -844.78355757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.7277545E-04 (-0.5605260E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6895913 magnetization
Broyden mixing:
rms(total) = 0.46335E-03 rms(broyden)= 0.46241E-03
rms(prec ) = 0.53248E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4824
7.5974 3.3241 2.5301 2.3772 2.3772 1.3068 1.3068 1.0350 1.0350 1.0793
1.0793 0.8740 0.8740 0.7810 0.7810 0.6691 0.6691 0.2273 0.3481 0.3481
0.5099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78044.09770705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47593667
PAW double counting = 81851.46225998 -81454.91778182
entropy T*S EENTRO = 0.13656776
eigenvalues EBANDS = -5202.42032111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73807926 eV
energy without entropy = -844.87464702 energy(sigma->0) = -844.78360185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2752096E-04 (-0.3825370E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6895994 magnetization
Broyden mixing:
rms(total) = 0.33914E-03 rms(broyden)= 0.33679E-03
rms(prec ) = 0.39364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
7.7035 3.7032 2.5753 2.4314 2.4314 1.4795 1.4795 1.0643 1.0643 1.0717
1.0717 0.9363 0.9363 0.7914 0.7914 0.2273 0.3481 0.3481 0.7177 0.7177
0.6571 0.5103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78044.16267372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47605115
PAW double counting = 81851.89442158 -81455.35005096
entropy T*S EENTRO = 0.13656677
eigenvalues EBANDS = -5202.35538791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73810678 eV
energy without entropy = -844.87467355 energy(sigma->0) = -844.78362904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1349871E-04 (-0.1655032E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6895934 magnetization
Broyden mixing:
rms(total) = 0.17880E-03 rms(broyden)= 0.17847E-03
rms(prec ) = 0.20492E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4971
7.8415 3.5980 2.5689 2.4308 2.4308 1.5082 1.5082 1.2038 1.2038 1.1554
0.9827 0.9827 0.9737 0.7790 0.7790 0.2273 0.3481 0.3481 0.8215 0.8215
0.7351 0.6758 0.5102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78044.13246855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47610782
PAW double counting = 81851.99167876 -81455.44736746
entropy T*S EENTRO = 0.13649374
eigenvalues EBANDS = -5202.38553090
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73812028 eV
energy without entropy = -844.87461402 energy(sigma->0) = -844.78361820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3863723E-05 (-0.1146986E-06)
number of electron 560.0000075 magnetization
augmentation part 41.6895934 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46046.90579531
-Hartree energ DENC = -78044.13111365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47617519
PAW double counting = 81851.71408401 -81455.16967444
entropy T*S EENTRO = 0.13647578
eigenvalues EBANDS = -5202.38703734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.73812415 eV
energy without entropy = -844.87459993 energy(sigma->0) = -844.78361607
--------------------------------------------------------------------------------------------------------
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 -90.1083 2 -90.1174 3 -90.1392 4 -89.8943 5 -89.9664
6 -90.0946 7 -90.2991 8 -90.0327 9 -90.0632 10 -89.9271
11 -89.8936 12 -90.2614 13 -90.0927 14 -90.1205 15 -90.2490
16 -90.0749 17 -91.0433 18 -89.8979 19 -90.2188 20 -90.0558
21 -90.3190 22 -90.0354 23 -89.9842 24 -90.5727 25 -89.8986
26 -90.3914 27 -90.0678 28 -91.0839 29 -90.6761 30 -90.5719
31 -91.0212 32 -75.4451 33 -76.1212 34 -75.9853 35 -76.0104
36 -76.4381 37 -75.9487 38 -75.9755 39 -75.6242 40 -75.9680
41 -76.0989 42 -75.9879 43 -75.6874 44 -75.9823 45 -76.2571
46 -75.9558 47 -76.5976 48 -75.4264 49 -75.9220 50 -75.9380
51 -75.9036 52 -76.4224 53 -76.0528 54 -75.9976 55 -76.1039
56 -75.9745 57 -76.1549 58 -75.9840 59 -76.1806 60 -75.9273
61 -75.8826 62 -76.3952 63 -75.4328 64 -76.3071 65 -75.9404
66 -76.7766 67 -76.4701 68 -76.2377 69 -75.9258 70 -76.4606
71 -75.9824 72 -76.2388 73 -75.9769 74 -76.4042 75 -76.0363
76 -76.5727 77 -76.0818 78 -76.1828 79 -75.4295 80 -75.9153
81 -75.9142 82 -76.3749 83 -76.4730 84 -76.0336 85 -75.9678
86 -76.8046 87 -75.9919 88 -76.3794 89 -75.9887 90 -76.3193
91 -75.9501 92 -76.1376 93 -75.9745 94 -76.1719 95 -76.3134
96 -76.3137 97 -76.1741 98 -76.2476 99 -75.7387 100 -75.9825
101 -76.0684 102 -38.9244 103 -40.6661 104 -38.9367 105 -40.6428
106 -38.9066 107 -40.6930 108 -38.9231 109 -40.6968 110 -40.2406
111 -40.2221 112 -40.4376 113 -40.1282 114 -39.8728 115 -40.2521
116 -41.2072 117 -39.3568
E-fermi : -2.2795 XC(G=0): -6.1382 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2526 2.00000
2 -21.6945 2.00000
3 -21.6496 2.00000
4 -21.5516 2.00000
5 -21.5119 2.00000
6 -21.4516 2.00000
7 -21.3921 2.00000
8 -21.3221 2.00000
9 -21.3101 2.00000
10 -21.2851 2.00000
11 -21.2787 2.00000
12 -21.2463 2.00000
13 -21.2249 2.00000
14 -21.1045 2.00000
15 -21.0782 2.00000
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18 -20.9298 2.00000
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20 -20.8286 2.00000
21 -20.7675 2.00000
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25 -20.6162 2.00000
26 -20.5225 2.00000
27 -20.5002 2.00000
28 -20.4700 2.00000
29 -20.4037 2.00000
30 -20.3648 2.00000
31 -20.3306 2.00000
32 -20.2823 2.00000
33 -20.2679 2.00000
34 -20.2377 2.00000
35 -20.1865 2.00000
36 -20.1452 2.00000
37 -20.1099 2.00000
38 -20.0920 2.00000
39 -20.0892 2.00000
40 -20.0413 2.00000
41 -20.0336 2.00000
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44 -19.9301 2.00000
45 -19.8860 2.00000
46 -19.8426 2.00000
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51 -19.7532 2.00000
52 -19.7257 2.00000
53 -19.7075 2.00000
54 -19.6782 2.00000
55 -19.6724 2.00000
56 -19.6574 2.00000
57 -19.6529 2.00000
58 -19.6355 2.00000
59 -19.6170 2.00000
60 -19.6088 2.00000
61 -19.6020 2.00000
62 -19.6006 2.00000
63 -19.5902 2.00000
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65 -19.5508 2.00000
66 -19.5449 2.00000
67 -19.5316 2.00000
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70 -19.3074 2.00000
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74 -11.0487 2.00000
75 -10.8044 2.00000
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78 -10.7018 2.00000
79 -10.6631 2.00000
80 -10.6147 2.00000
81 -10.4438 2.00000
82 -10.3330 2.00000
83 -9.9415 2.00000
84 -9.9243 2.00000
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91 -9.5442 2.00000
92 -9.5168 2.00000
93 -9.3356 2.00000
94 -8.9734 2.00000
95 -8.9091 2.00000
96 -8.8736 2.00000
97 -8.7758 2.00000
98 -8.7527 2.00000
99 -8.7047 2.00000
100 -8.6575 2.00000
101 -8.5733 2.00000
102 -8.5309 2.00000
103 -8.4938 2.00000
104 -8.4233 2.00000
105 -8.3421 2.00000
106 -8.2898 2.00000
107 -8.2123 2.00000
108 -8.1262 2.00000
109 -8.0286 2.00000
110 -8.0205 2.00000
111 -8.0026 2.00000
112 -7.9876 2.00000
113 -7.9575 2.00000
114 -7.9315 2.00000
115 -7.8553 2.00000
116 -7.8483 2.00000
117 -7.8233 2.00000
118 -7.7976 2.00000
119 -7.7772 2.00000
120 -7.7556 2.00000
121 -7.7254 2.00000
122 -7.7009 2.00000
123 -7.6552 2.00000
124 -7.6285 2.00000
125 -7.6056 2.00000
126 -7.5702 2.00000
127 -7.5304 2.00000
128 -7.5139 2.00000
129 -7.4820 2.00000
130 -7.4535 2.00000
131 -7.4056 2.00000
132 -7.3629 2.00000
133 -7.3319 2.00000
134 -7.3189 2.00000
135 -7.2794 2.00000
136 -7.2265 2.00000
137 -7.1678 2.00000
138 -7.1314 2.00000
139 -6.9926 2.00000
140 -6.9120 2.00000
141 -6.7776 2.00000
142 -6.4448 2.00000
143 -6.0763 2.00000
144 -5.8312 2.00000
145 -5.7104 2.00000
146 -5.7074 2.00000
147 -5.6316 2.00000
148 -5.6222 2.00000
149 -5.5464 2.00000
150 -5.5095 2.00000
151 -5.4608 2.00000
152 -5.4311 2.00000
153 -5.3883 2.00000
154 -5.3416 2.00000
155 -5.3271 2.00000
156 -5.3186 2.00000
157 -5.3109 2.00000
158 -5.2821 2.00000
159 -5.2665 2.00000
160 -5.2299 2.00000
161 -5.2111 2.00000
162 -5.1949 2.00000
163 -5.1625 2.00000
164 -5.1245 2.00000
165 -5.1092 2.00000
166 -5.0835 2.00000
167 -5.0472 2.00000
168 -4.9879 2.00000
169 -4.9513 2.00000
170 -4.9312 2.00000
171 -4.8968 2.00000
172 -4.8914 2.00000
173 -4.8736 2.00000
174 -4.8403 2.00000
175 -4.8221 2.00000
176 -4.8137 2.00000
177 -4.7583 2.00000
178 -4.7487 2.00000
179 -4.7126 2.00000
180 -4.6953 2.00000
181 -4.6777 2.00000
182 -4.6566 2.00000
183 -4.6486 2.00000
184 -4.5941 2.00000
185 -4.5810 2.00000
186 -4.5553 2.00000
187 -4.5451 2.00000
188 -4.5384 2.00000
189 -4.5349 2.00000
190 -4.5115 2.00000
191 -4.4727 2.00000
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194 -4.3975 2.00000
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196 -4.3774 2.00000
197 -4.3395 2.00000
198 -4.3131 2.00000
199 -4.3036 2.00000
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201 -4.2519 2.00000
202 -4.2255 2.00000
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204 -4.1635 2.00000
205 -4.1519 2.00000
206 -4.1308 2.00000
207 -4.1156 2.00000
208 -4.0879 2.00000
209 -4.0826 2.00000
210 -4.0502 2.00000
211 -4.0430 2.00000
212 -4.0121 2.00000
213 -4.0033 2.00000
214 -3.9563 2.00000
215 -3.9312 2.00000
216 -3.8788 2.00000
217 -3.8633 2.00000
218 -3.8448 2.00000
219 -3.7968 2.00000
220 -3.7836 2.00000
221 -3.7741 2.00000
222 -3.7387 2.00000
223 -3.7363 2.00000
224 -3.6852 2.00000
225 -3.6650 2.00000
226 -3.6605 2.00000
227 -3.6268 2.00000
228 -3.6168 2.00000
229 -3.5948 2.00000
230 -3.5898 2.00000
231 -3.5867 2.00000
232 -3.5652 2.00000
233 -3.5517 2.00000
234 -3.5285 2.00000
235 -3.4881 2.00000
236 -3.4579 2.00000
237 -3.4135 2.00000
238 -3.4051 2.00000
239 -3.3926 2.00000
240 -3.3640 2.00000
241 -3.3582 2.00000
242 -3.3379 2.00000
243 -3.2990 2.00000
244 -3.2771 2.00000
245 -3.2592 2.00000
246 -3.2391 2.00000
247 -3.1939 2.00000
248 -3.1894 2.00000
249 -3.1584 2.00000
250 -3.1400 2.00000
251 -3.1226 2.00000
252 -3.1134 2.00000
253 -3.1079 2.00000
254 -3.0622 2.00000
255 -3.0288 2.00000
256 -2.9982 2.00000
257 -2.9889 2.00001
258 -2.9783 2.00001
259 -2.9499 2.00002
260 -2.9452 2.00003
261 -2.9416 2.00003
262 -2.9263 2.00005
263 -2.9079 2.00008
264 -2.8772 2.00020
265 -2.8711 2.00024
266 -2.8520 2.00039
267 -2.7882 2.00190
268 -2.7318 2.00629
269 -2.7090 2.00965
270 -2.6662 2.01971
271 -2.6483 2.02560
272 -2.6014 2.04526
273 -2.5475 2.06743
274 -2.5217 2.07085
275 -2.5043 2.06735
276 -2.4870 2.05719
277 -2.4364 1.97179
278 -2.4301 1.95405
279 -2.3796 1.74079
280 -2.3707 1.69016
281 2.5339 -0.00000
282 3.1361 0.00000
283 3.4604 0.00000
284 3.8247 0.00000
285 4.3658 0.00000
286 4.4169 0.00000
287 4.4339 0.00000
288 4.4502 0.00000
289 4.5863 0.00000
290 4.6439 0.00000
291 4.8611 0.00000
292 4.9621 0.00000
293 5.1343 0.00000
294 5.2433 0.00000
295 5.2783 0.00000
296 5.3548 0.00000
297 5.3814 0.00000
298 5.4339 0.00000
299 5.4677 0.00000
300 5.4782 0.00000
301 5.5424 0.00000
302 5.6116 0.00000
303 5.7284 0.00000
304 5.7716 0.00000
305 5.8082 0.00000
306 5.8346 0.00000
307 5.9541 0.00000
308 6.0183 0.00000
309 6.0911 0.00000
310 6.1093 0.00000
311 6.2200 0.00000
312 6.2566 0.00000
313 6.2928 0.00000
314 6.3242 0.00000
315 6.3648 0.00000
316 6.3855 0.00000
317 6.4514 0.00000
318 6.4716 0.00000
319 6.4847 0.00000
320 6.5311 0.00000
321 6.6012 0.00000
322 6.6094 0.00000
323 6.6347 0.00000
324 6.6581 0.00000
325 6.6851 0.00000
326 6.7220 0.00000
327 6.7527 0.00000
328 6.8023 0.00000
329 6.8068 0.00000
330 6.8464 0.00000
331 6.8832 0.00000
332 6.9154 0.00000
333 6.9382 0.00000
334 6.9835 0.00000
335 6.9968 0.00000
336 7.0306 0.00000
337 7.0417 0.00000
338 7.0608 0.00000
339 7.1372 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2356 2.00000
2 -21.7394 2.00000
3 -21.6072 2.00000
4 -21.5305 2.00000
5 -21.5097 2.00000
6 -21.4480 2.00000
7 -21.4338 2.00000
8 -21.3763 2.00000
9 -21.2994 2.00000
10 -21.2325 2.00000
11 -21.2291 2.00000
12 -21.2063 2.00000
13 -21.1805 2.00000
14 -21.1628 2.00000
15 -21.1273 2.00000
16 -21.1171 2.00000
17 -21.0405 2.00000
18 -21.0145 2.00000
19 -20.8341 2.00000
20 -20.7676 2.00000
21 -20.7487 2.00000
22 -20.7146 2.00000
23 -20.6858 2.00000
24 -20.5950 2.00000
25 -20.5825 2.00000
26 -20.5031 2.00000
27 -20.4915 2.00000
28 -20.4681 2.00000
29 -20.4312 2.00000
30 -20.4132 2.00000
31 -20.3497 2.00000
32 -20.2774 2.00000
33 -20.2490 2.00000
34 -20.1808 2.00000
35 -20.1518 2.00000
36 -20.1462 2.00000
37 -20.1299 2.00000
38 -20.1014 2.00000
39 -20.0622 2.00000
40 -20.0558 2.00000
41 -20.0009 2.00000
42 -19.9609 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 57553.95577 57477.14998-68984.38839 -36.05133 356.83992 -80.36423
Hartree 67612.06348 67275.51018-56843.49459 12.83265 390.70655 -54.69648
E(xc) -2610.32711 -2608.83935 -2609.76754 0.69934 -0.15518 -0.17829
Local ************************117937.37723 41.30760 -767.34187 110.92189
n-local -803.24740 -797.21330 -783.42036 -10.30467 -3.80573 -0.17255
augment 336.24487 332.27646 329.55378 0.23052 1.60901 1.59645
Kinetic 10538.51558 10474.58064 10428.29066 1.93209 23.06042 23.07150
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5470836 -28.3722723 -42.2520093 10.6462066 0.9131091 0.1782919
in kB -15.5191067 -20.4348919 -30.4316564 7.6678413 0.6576592 0.1284132
external PRESSURE = -22.1285516 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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-.182E+02 0.110E+03 -.348E+03 0.813E+01 -.125E+03 0.329E+03 0.101E+02 0.147E+02 0.189E+02 -.243E-03 -.802E-04 -.838E-03
-.576E+02 0.823E+02 0.856E+03 0.543E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.647E-04 -.301E-03 0.852E-03
-.782E+02 -.456E+02 0.117E+03 0.962E+02 0.570E+02 -.130E+03 -.180E+02 -.115E+02 0.136E+02 -.284E-03 -.520E-03 -.103E-02
-.328E+02 0.437E+02 0.344E+03 0.399E+02 -.561E+02 -.329E+03 -.711E+01 0.124E+02 -.158E+02 -.544E-03 -.598E-03 0.253E-03
-.718E+02 -.105E+03 -.494E+03 0.812E+02 0.128E+03 0.488E+03 -.949E+01 -.239E+02 0.599E+01 -.197E-03 -.387E-05 -.310E-03
-.692E-02 0.701E+02 0.696E+03 0.423E+00 -.869E+02 -.700E+03 -.327E+00 0.168E+02 0.344E+01 0.788E-04 -.381E-03 0.728E-03
0.704E+01 0.616E+02 -.127E+03 -.112E+02 -.776E+02 0.113E+03 0.535E+01 0.157E+02 0.123E+02 -.663E-03 -.250E-03 -.782E-03
0.548E+01 -.823E+02 0.643E+03 -.830E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.509E+01 -.358E-03 -.301E-03 0.903E-03
-.744E+01 -.145E+03 -.320E+03 0.299E-02 0.166E+03 0.334E+03 0.740E+01 -.211E+02 -.137E+02 -.196E-03 0.628E-04 -.987E-03
-.311E+02 0.590E+02 0.147E+03 0.362E+02 -.741E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.693E-03 -.180E-04 -.335E-03
0.151E+02 0.206E+03 -.903E+03 -.225E+02 -.230E+03 0.917E+03 0.731E+01 0.244E+02 -.142E+02 0.118E-05 0.189E-03 -.754E-03
-.145E+02 -.617E+02 0.290E+03 0.179E+02 0.780E+02 -.299E+03 -.336E+01 -.163E+02 0.899E+01 0.330E-03 -.301E-03 -.245E-03
0.740E+02 0.120E+03 -.996E+03 -.862E+02 -.124E+03 0.103E+04 0.123E+02 0.317E+01 -.288E+02 0.265E-04 0.237E-03 -.309E-03
0.707E+02 -.470E+02 0.905E+03 -.929E+02 0.411E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.357E-04 -.313E-03 0.125E-02
0.458E+02 -.584E+02 -.111E+03 -.570E+02 0.706E+02 0.126E+03 0.110E+02 -.122E+02 -.153E+02 0.378E-04 0.158E-03 -.790E-03
0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.545E-03 0.240E-03 0.509E-03
-.186E+02 0.445E+01 -.492E+03 0.214E+02 -.191E+02 0.481E+03 -.291E+01 0.147E+02 0.106E+02 -.314E-03 0.627E-04 -.666E-03
-.552E+02 0.820E+02 0.856E+03 0.508E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 -.624E-04 0.233E-03 0.112E-02
-.602E+02 -.361E+02 0.811E+02 0.753E+02 0.481E+02 -.941E+02 -.151E+02 -.119E+02 0.130E+02 -.348E-03 0.573E-03 -.738E-03
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.464E-03 0.604E-03 0.577E-03
-.107E+03 0.585E+02 -.648E+03 0.126E+03 -.664E+02 0.656E+03 -.188E+02 0.787E+01 -.751E+01 -.337E-03 -.399E-04 -.851E-03
0.450E+01 0.490E+02 0.702E+03 -.456E+01 -.641E+02 -.705E+03 0.159E+00 0.151E+02 0.363E+01 0.664E-04 0.239E-03 0.842E-03
0.446E+02 0.638E+02 -.179E+03 -.582E+02 -.777E+02 0.163E+03 0.129E+02 0.142E+02 0.175E+02 -.638E-03 0.336E-03 -.661E-03
0.115E+01 -.921E+02 0.655E+03 -.333E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.413E+01 -.371E-03 0.471E-03 0.111E-02
0.259E+02 0.169E+02 -.389E+03 -.362E+02 -.104E+02 0.401E+03 0.103E+02 -.650E+01 -.122E+02 -.230E-03 -.235E-04 -.117E-02
-.361E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.975E+01 0.740E+01 -.144E+02 -.950E-03 0.141E-03 -.144E-03
0.328E+02 -.963E+02 -.628E+03 -.458E+02 0.936E+02 0.606E+03 0.134E+02 0.315E+01 0.218E+02 0.792E-05 0.105E-03 -.846E-03
-.231E+02 -.527E+02 0.302E+03 0.288E+02 0.658E+02 -.313E+03 -.568E+01 -.131E+02 0.113E+02 0.152E-03 0.375E-03 -.149E-03
0.835E+02 -.142E+03 -.811E+03 -.828E+02 0.149E+03 0.822E+03 0.176E+00 -.706E+01 -.104E+02 -.455E-03 -.573E-04 -.511E-03
0.276E+02 0.107E+03 -.927E+03 -.267E+02 -.111E+03 0.942E+03 -.132E+01 0.368E+01 -.152E+02 -.444E-03 -.172E-03 -.326E-03
0.301E+01 0.194E+01 -.491E+03 -.244E+02 0.206E+02 0.484E+03 0.214E+02 -.225E+02 0.718E+01 0.133E-03 -.588E-04 -.761E-03
-.850E+02 -.165E+03 -.945E+03 0.113E+03 0.158E+03 0.972E+03 -.278E+02 0.689E+01 -.264E+02 -.130E-03 -.303E-03 -.887E-03
-.938E+02 0.960E+01 -.924E+03 0.116E+03 0.215E+02 0.935E+03 -.219E+02 -.311E+02 -.102E+02 0.398E-04 0.212E-03 0.871E-04
0.935E+02 -.151E+03 -.701E+03 -.105E+03 0.173E+03 0.673E+03 0.115E+02 -.225E+02 0.274E+02 0.111E-03 -.690E-04 -.520E-04
-.808E+02 0.486E+02 -.922E+03 0.626E+02 -.682E+02 0.944E+03 0.180E+02 0.200E+02 -.216E+02 -.265E-04 -.555E-03 0.209E-03
0.127E+03 -.121E+03 -.831E+03 -.146E+03 0.122E+03 0.825E+03 0.181E+02 -.154E+01 0.425E+01 -.589E-03 -.432E-03 -.199E-05
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.536E+00 0.650E-04 0.183E-03 0.799E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.796E-04 -.997E-04 0.150E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.695E-04 -.143E-03 0.128E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.444E-04 0.434E-04 0.110E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.310E-04 -.650E-04 0.117E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.209E-04 -.947E-04 0.146E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.565E-04 -.148E-03 0.196E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.864E-05 0.571E-04 0.178E-03
-.314E+02 0.387E+02 -.275E+02 0.368E+02 -.418E+02 0.231E+02 -.553E+01 0.306E+01 0.450E+01 0.631E-05 -.162E-04 -.195E-03
0.452E+02 0.544E+02 -.957E+02 -.509E+02 -.590E+02 0.923E+02 0.573E+01 0.463E+01 0.336E+01 0.229E-04 0.113E-04 -.104E-03
0.468E+02 -.763E+02 -.145E+03 -.518E+02 0.828E+02 0.145E+03 0.496E+01 -.657E+01 0.522E+00 -.545E-05 -.454E-04 -.108E-03
-.246E+02 0.752E+02 -.162E+03 0.270E+02 -.830E+02 0.162E+03 -.240E+01 0.778E+01 -.426E+00 0.139E-04 0.591E-04 0.914E-05
0.323E+02 -.437E+01 -.197E+03 -.368E+02 0.187E+01 0.203E+03 0.452E+01 0.250E+01 -.645E+01 0.133E-06 -.659E-04 0.755E-05
-.899E+02 -.244E+02 -.154E+03 0.975E+02 0.271E+02 0.154E+03 -.778E+01 -.254E+01 -.775E+00 0.260E-03 -.120E-04 0.424E-04
-.352E+02 -.331E+01 -.189E+03 0.424E+02 0.194E+01 0.199E+03 -.563E+01 0.156E+01 -.807E+01 -.711E-04 -.672E-04 0.134E-03
0.494E+02 -.530E+02 -.117E+03 -.516E+02 0.546E+02 0.113E+03 0.211E+01 -.132E+01 0.365E+01 -.102E-03 -.358E-04 -.100E-03
-----------------------------------------------------------------------------------------------
-.103E+03 -.767E+02 0.544E+02 0.234E-12 -.711E-14 0.284E-12 0.104E+03 0.768E+02 -.544E+02 -.158E-02 -.863E-03 -.131E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.023098 0.052020 0.008827
3.61639 1.20186 7.19583 -0.070603 -0.049166 0.003634
2.95068 0.85537 14.26410 0.083903 0.131425 0.057772
0.95336 3.86737 3.50655 -0.029750 -0.002950 0.080512
0.88511 3.71588 10.83686 -0.020622 0.384327 -0.570416
3.39957 3.60760 5.35624 0.009648 0.009568 0.049351
3.35442 3.40169 12.58938 -0.007155 -0.102238 -0.116619
1.23036 6.14443 8.94875 -0.053169 -0.145378 0.082681
3.67381 6.07690 7.18436 -0.004910 0.007084 0.106395
3.20520 5.78579 14.48967 -0.237070 -0.170008 -0.652518
1.08088 8.72505 3.43409 0.009551 -0.014907 0.073276
0.83505 8.52989 10.86021 0.353245 -0.116252 -0.038541
3.47900 8.48857 5.35309 -0.000480 -0.046599 0.079267
3.34600 8.17308 12.62669 -0.003034 0.024285 0.073472
6.06295 1.68164 9.06016 0.058770 -0.085940 -0.250256
8.44711 0.95776 7.22042 0.088601 -0.003578 -0.042252
7.92480 1.18625 14.44974 -0.141115 0.068500 0.098776
5.78885 3.58967 3.47989 0.013554 0.005110 0.054020
5.82152 4.13223 10.79981 -0.255473 0.869961 -0.283103
8.22723 3.38064 5.37634 0.032517 0.017438 0.087769
8.14304 3.44158 12.55562 0.092061 -0.009017 0.071154
6.13485 6.60862 9.02305 -0.033140 -0.080481 0.070388
8.50944 5.88563 7.14719 0.031601 0.028870 0.073305
7.92473 6.38533 15.26066 0.325907 0.186866 0.093239
5.86005 8.46696 3.45793 0.008630 0.013671 0.070083
5.72428 9.00627 10.85230 0.357311 -0.647867 0.512894
8.32562 8.27961 5.30484 0.008446 -0.016152 0.101124
8.17360 8.34215 12.76159 0.032053 -0.145348 0.117815
9.40354 3.77462 15.24561 -0.039071 0.070238 0.008372
5.28399 2.14609 15.25628 -0.066140 -0.154811 -0.258354
5.57680 5.02296 16.57608 -0.711874 0.099094 -0.206993
0.67119 0.16173 2.42132 -0.007544 -0.014083 -0.029239
0.76780 0.29346 10.27278 -0.119241 -0.005620 -0.046178
2.91128 2.35946 6.28834 0.000869 0.033350 -0.012079
2.94686 1.82598 12.93635 -0.000290 0.075164 0.064017
1.47831 2.63152 2.52086 0.011946 0.008066 -0.038643
1.49556 2.70844 9.72226 -0.037924 -0.096989 -0.022304
4.04844 4.78404 6.27610 0.015016 -0.103360 -0.056355
3.48432 4.27997 13.95685 0.062045 -0.031856 0.043364
4.50654 3.02370 4.31286 0.055898 -0.023509 -0.040431
4.34341 3.66693 11.26079 -0.542974 -0.649742 1.379665
2.14386 4.25717 4.55451 -0.070221 0.020274 -0.045073
1.90928 3.96278 12.04013 0.010461 -0.044434 0.025036
2.57870 0.69806 8.34730 0.036554 -0.001288 -0.024413
1.46866 0.70053 14.93055 -0.004694 -0.023142 -0.072195
0.11021 1.42344 7.87481 -0.027942 0.024953 -0.022815
8.73398 2.24909 15.42237 -0.048710 -0.012191 0.008891
0.46855 5.08377 2.57039 0.010770 -0.005569 -0.016907
0.66453 5.14960 10.10374 -0.259198 0.120719 -0.355215
2.97805 7.24526 6.28421 -0.020841 0.081430 -0.061252
3.67999 6.70301 13.20502 0.158757 -0.017394 0.185283
1.58928 7.44464 2.49881 0.006830 -0.009746 -0.028421
1.37728 7.59736 9.65529 -0.035589 0.106898 0.068419
4.08337 9.68223 6.28579 0.018571 -0.057660 -0.033004
3.65167 9.19834 13.85610 0.005084 -0.045447 -0.070540
4.61780 7.90053 4.34818 0.051309 0.008377 -0.033918
4.25961 8.49336 11.33067 0.244863 0.046437 -0.196229
2.24916 9.12422 4.50229 -0.063865 0.024543 -0.043739
1.79870 8.42792 12.17484 -0.029975 -0.048396 -0.044832
2.67365 5.63953 8.39714 0.036823 0.020494 -0.052567
0.25361 6.27231 7.66067 0.004906 0.045775 -0.049378
9.00738 5.25624 15.90812 -0.283651 -0.081026 -0.059019
5.41072 9.63904 2.44869 0.023225 -0.016639 -0.023020
5.58200 0.79556 10.34351 0.074476 -0.059323 0.264966
7.93904 1.91280 6.00913 -0.027738 0.056820 -0.018658
7.63908 1.95225 13.02530 -0.005323 0.043204 -0.000450
6.31234 2.32119 2.53686 -0.011750 -0.003123 -0.028944
6.39338 3.17739 9.61049 0.072278 -0.039227 0.217077
8.53974 4.34863 6.64330 -0.019253 -0.106086 -0.085193
8.96699 4.17869 13.72749 -0.039853 -0.006980 -0.049477
9.47558 3.22251 4.35528 0.088400 -0.018438 -0.075021
9.19630 3.19497 11.41241 1.157259 -0.304103 -1.773676
6.95325 3.96298 4.55802 -0.067260 0.018470 -0.046345
6.85606 4.24978 12.05321 -0.034765 0.032609 0.004004
7.36775 0.96360 8.43014 -0.110374 0.030602 0.085097
6.49770 0.96120 15.25503 -0.118905 0.470626 0.127293
4.92637 1.82554 7.91693 0.056690 0.019840 0.070542
3.83777 1.44410 15.51737 0.055481 0.105365 0.031536
5.37401 4.77851 2.47698 0.011612 0.007537 -0.042850
5.70209 5.65574 10.26315 -0.190726 0.035700 -0.302663
8.02405 6.79255 5.89061 -0.023130 0.077292 -0.062073
8.12884 6.99543 13.72565 -0.095320 0.046086 -0.020184
6.35244 7.18407 2.51896 0.014928 0.005566 -0.026851
6.29235 8.10836 9.62738 -0.015416 0.130828 -0.028275
8.64195 9.21814 6.59683 0.000181 -0.064123 -0.050367
8.63733 9.53511 13.90617 -0.045948 -0.008409 0.021635
9.57290 8.14634 4.28435 0.094201 -0.007454 -0.069462
9.10077 8.08767 11.38626 -0.761446 0.330719 1.735268
7.05564 8.87635 4.48975 -0.083259 0.047765 -0.069286
6.73259 8.84025 12.16427 -0.006550 0.001689 0.023379
7.53745 6.07474 8.42896 -0.024336 -0.008939 -0.003510
6.47263 5.65058 15.34734 0.367371 0.429428 -0.208071
5.04257 6.65376 7.83014 -0.017193 0.020948 -0.063474
4.04749 5.85801 15.90241 0.804667 -0.446835 0.374470
5.42054 3.40970 16.25494 -0.374559 -0.284709 -0.110900
5.27737 2.62150 13.66753 -0.004673 0.030675 -0.015753
8.08360 7.59221 16.37042 -0.104407 -0.061416 -0.038107
1.18123 3.56441 15.76686 0.025594 0.039915 0.020925
1.66296 6.29203 14.69416 0.274890 0.056431 0.251752
6.58415 4.81310 17.89812 -0.198845 0.416563 0.330684
4.31690 6.10111 18.12216 -0.928531 -1.023626 -2.157326
0.97890 1.10553 2.51757 -0.000518 -0.003577 0.004293
1.91994 2.91559 1.70414 0.006904 -0.012061 0.016930
0.90863 5.97807 2.57133 -0.001040 -0.007069 0.008930
2.02044 7.69333 1.66475 0.000743 -0.011216 0.031328
5.74587 0.83143 2.53578 0.000869 -0.014341 -0.013520
6.68857 2.58671 1.68167 0.000228 -0.006323 0.022546
5.74850 5.70069 2.54215 0.005522 -0.006457 0.006292
6.74205 7.43679 1.66582 0.006956 -0.014301 0.028367
5.99195 2.22079 13.11990 -0.079083 -0.025374 0.112058
0.78960 0.14164 14.50107 0.000370 0.014262 0.017266
7.48688 8.35570 16.28055 0.049105 -0.022595 0.003210
1.44767 2.62289 15.80432 0.002358 -0.021392 -0.013956
1.15090 5.98149 15.46136 0.016862 -0.000859 0.097859
7.50260 5.13119 17.96136 -0.240674 0.160858 -0.340207
4.84116 5.97558 18.86648 1.584160 0.194435 2.182587
3.93425 6.31642 17.16649 -0.151591 0.257973 -0.227678
-----------------------------------------------------------------------------------
total drift: 0.059868 0.055301 0.048055
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -844.7381241471 eV
energy without entropy= -844.8745999298 energy(sigma->0) = -844.78361607
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.983 0.500 2.114
4 0.627 0.982 0.504 2.113
5 0.623 0.995 0.529 2.146
6 0.619 0.975 0.509 2.103
7 0.604 0.920 0.467 1.991
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.624 0.968 0.489 2.081
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.516 2.117
13 0.619 0.974 0.508 2.102
14 0.624 0.990 0.519 2.133
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.948 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.228
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.519 2.116
28 0.600 0.893 0.433 1.926
29 0.623 0.955 0.473 2.051
30 0.621 0.955 0.477 2.052
31 0.594 0.851 0.404 1.849
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.238 2.966 0.006 4.210
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.234 3.006 0.006 4.246
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.238 2.999 0.006 4.243
44 1.235 2.992 0.006 4.232
45 1.240 2.968 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.988 0.006 4.229
51 1.236 2.987 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.002 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.241 2.943 0.006 4.191
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 1.243 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 1.242 2.997 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.242 2.940 0.006 4.188
77 1.231 3.005 0.005 4.241
78 1.242 2.971 0.007 4.220
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.229 2.966 0.004 4.199
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.948 0.005 4.187
87 1.229 3.008 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.214
91 1.231 3.009 0.005 4.245
92 1.241 2.979 0.006 4.226
93 1.230 3.008 0.005 4.243
94 1.238 2.946 0.005 4.190
95 1.229 2.991 0.004 4.225
96 1.245 2.979 0.010 4.234
97 1.244 2.950 0.011 4.205
98 1.245 2.958 0.011 4.214
99 1.243 2.962 0.010 4.215
100 1.241 2.951 0.009 4.201
101 1.222 3.008 0.008 4.238
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.150 0.006 0.000 0.156
116 0.162 0.008 0.001 0.170
117 0.115 0.006 0.000 0.122
--------------------------------------------------
tot 108.03 239.14 15.98 363.16
total amount of memory used by VASP MPI-rank0 426142. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12076. 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): 1073.540
User time (sec): 870.603
System time (sec): 202.937
Elapsed time (sec): 1073.866
Maximum memory used (kb): 941928.
Average memory used (kb): N/A
Minor page faults: 313454
Major page faults: 0
Voluntary context switches: 24293