iterations/neb0_image05_iter43_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 10:00:23
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 1.63 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 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.347 0.536- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.126 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.377 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.332 0.590 0.617- 39 1.61 99 1.64 94 1.64 51 1.64
11 0.111 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.086 0.875 0.464- 53 1.62 33 1.62 88 1.63 59 1.63
13 0.357 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.344 0.839 0.539- 57 1.62 51 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 0.812 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 74 1.63 68 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 1.58 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 0.815 0.657 0.652- 92 1.62 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 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.540 0.222 0.650- 95 1.61 78 1.62 96 1.65 76 1.68
31 0.568 0.515 0.707- 95 1.65 100 1.67 92 1.68 94 1.75 101 2.09
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 0.553- 3 1.64 7 1.65
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.358 0.436 0.595- 10 1.61 7 1.63
40 0.462 0.310 0.184- 6 1.63 18 1.63
41 0.446 0.376 0.481- 19 1.62 7 1.67
42 0.220 0.437 0.194- 6 1.63 4 1.63
43 0.196 0.407 0.514- 5 1.59 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 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.689 0.564- 14 1.62 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.375 0.945 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 0.863 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 0.922 0.538 0.679- 29 1.66 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.784 0.201 0.556- 17 1.64 21 1.64
67 0.648 0.238 0.108- 107 0.97 18 1.67
68 0.656 0.326 0.410- 15 1.63 19 1.63
69 0.876 0.446 0.284- 23 1.62 20 1.62
70 0.921 0.429 0.586- 21 1.61 29 1.63
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.58 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 0.666 0.105 0.652- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.393 0.148 0.662- 30 1.62 3 1.63
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 1.65 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 0.884 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 0.666 0.584 0.655- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.423 0.593 0.677- 10 1.64 31 1.75
95 0.549 0.350 0.693- 30 1.61 31 1.65
96 0.541 0.270 0.583- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.177 0.647 0.630- 114 0.98 10 1.64
100 0.667 0.507 0.765- 115 0.96 31 1.67
101 0.443 0.593 0.771- 116 1.02 117 1.05 31 2.09
102 0.100 0.113 0.107- 32 1.00
103 0.197 0.299 0.073- 36 0.97
104 0.093 0.613 0.110- 48 1.00
105 0.207 0.790 0.071- 52 0.97
106 0.590 0.085 0.108- 63 1.00
107 0.686 0.265 0.072- 67 0.97
108 0.590 0.585 0.109- 79 1.00
109 0.692 0.763 0.071- 83 0.97
110 0.614 0.227 0.560- 96 0.98
111 0.081 0.015 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.270 0.674- 98 0.98
114 0.120 0.613 0.661- 99 0.98
115 0.762 0.530 0.762- 100 0.96
116 0.500 0.630 0.804- 101 1.02
117 0.410 0.651 0.736- 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
0.302993990 0.088201160 0.608983690
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343259640 0.346706870 0.536395010
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332112600 0.590114340 0.617479420
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343889570 0.839270030 0.539229290
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811886590 0.123120660 0.617181490
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835759200 0.353417110 0.536075670
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815362250 0.656893120 0.651622020
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838745400 0.856178140 0.544988180
0.964361110 0.387020880 0.650860880
0.539508170 0.221593120 0.650248500
0.567930950 0.515181860 0.706754080
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.302025010 0.187162820 0.552537550
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357526110 0.435653810 0.594855930
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196059220 0.406848130 0.513578600
0.264636230 0.071637870 0.356300840
0.151162220 0.071642220 0.636884340
0.011309780 0.146078830 0.336132900
0.895920260 0.231389760 0.658491150
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381479560 0.689153560 0.564467490
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374551950 0.944732270 0.591480160
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185073610 0.863002850 0.519509680
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.921995700 0.537651850 0.679158950
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783829380 0.200692550 0.556144750
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920755870 0.429226900 0.585895140
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703782780 0.436358000 0.514358770
0.756106810 0.098888730 0.359836870
0.666464540 0.105086200 0.652176680
0.505562790 0.187344010 0.337930610
0.392755310 0.148125870 0.662334190
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834479080 0.718180230 0.585786700
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.884192770 0.979272890 0.594151830
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691108390 0.906923670 0.519194200
0.773522520 0.623413830 0.359786520
0.666018710 0.584449760 0.655124270
0.517488120 0.682834440 0.334225970
0.422988250 0.593264830 0.676522500
0.549100660 0.349972790 0.693213040
0.540889410 0.270497700 0.582632950
0.830422800 0.780087620 0.699400270
0.120871960 0.366266370 0.672995670
0.177276550 0.647336130 0.630147150
0.666716820 0.506886900 0.764929450
0.443154540 0.593286550 0.771416510
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
0.614299630 0.226822580 0.560298200
0.080882360 0.014783210 0.619006110
0.768837480 0.858063600 0.694909010
0.148405460 0.269645720 0.674402270
0.119524760 0.613262730 0.661121210
0.762379060 0.530204660 0.762061780
0.500032440 0.630177940 0.804393280
0.410321020 0.650703680 0.736092170
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
0.30299399 0.08820116 0.60898369
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34325964 0.34670687 0.53639501
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33211260 0.59011434 0.61747942
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34388957 0.83927003 0.53922929
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81188659 0.12312066 0.61718149
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83575920 0.35341711 0.53607567
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81536225 0.65689312 0.65162202
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83874540 0.85617814 0.54498818
0.96436111 0.38702088 0.65086088
0.53950817 0.22159312 0.65024850
0.56793095 0.51518186 0.70675408
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30202501 0.18716282 0.55253755
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35752611 0.43565381 0.59485593
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19605922 0.40684813 0.51357860
0.26463623 0.07163787 0.35630084
0.15116222 0.07164222 0.63688434
0.01130978 0.14607883 0.33613290
0.89592026 0.23138976 0.65849115
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38147956 0.68915356 0.56446749
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37455195 0.94473227 0.59148016
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18507361 0.86300285 0.51950968
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92199570 0.53765185 0.67915895
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78382938 0.20069255 0.55614475
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92075587 0.42922690 0.58589514
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70378278 0.43635800 0.51435877
0.75610681 0.09888873 0.35983687
0.66646454 0.10508620 0.65217668
0.50556279 0.18734401 0.33793061
0.39275531 0.14812587 0.66233419
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83447908 0.71818023 0.58578670
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88419277 0.97927289 0.59415183
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69110839 0.90692367 0.51919420
0.77352252 0.62341383 0.35978652
0.66601871 0.58444976 0.65512427
0.51748812 0.68283444 0.33422597
0.42298825 0.59326483 0.67652250
0.54910066 0.34997279 0.69321304
0.54088941 0.27049770 0.58263295
0.83042280 0.78008762 0.69940027
0.12087196 0.36626637 0.67299567
0.17727655 0.64733613 0.63014715
0.66671682 0.50688690 0.76492945
0.44315454 0.59328655 0.77141651
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
0.61429963 0.22682258 0.56029820
0.08088236 0.01478321 0.61900611
0.76883748 0.85806360 0.69490901
0.14840546 0.26964572 0.67440227
0.11952476 0.61326273 0.66112121
0.76237906 0.53020466 0.76206178
0.50003244 0.63017794 0.80439328
0.41032102 0.65070368 0.73609217
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95247040 0.85946033 14.26707501
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34483178 3.37842269 12.56649065
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23621145 5.75026297 14.46611026
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35097001 8.17811574 12.63289125
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91128274 1.19972711 14.45913045
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14390509 3.44380941 12.55900925
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94515068 6.40097677 15.26599217
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17300358 8.34287377 12.76780868
9.39704325 3.77125530 15.24816042
5.25714025 2.15927427 15.23381378
5.53410091 5.02009690 16.55760842
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94302835 1.82377441 12.94467291
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48384882 4.24515013 13.93609437
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91046378 3.96445837 12.03195510
2.57870011 0.69806233 8.34730206
1.47297304 0.69810472 14.92072251
0.11020612 1.42343886 7.87481402
8.73013371 2.25473587 15.42691995
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71725891 6.71533282 13.22416373
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64975406 9.20577355 13.85700791
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80341648 8.40937593 12.17090654
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98422114 5.23905167 15.91111855
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63788430 1.95561243 13.02918124
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97213984 4.18252427 13.72616385
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85788462 4.25201199 12.05023267
7.36774671 0.96360343 8.43014304
6.49424375 1.02399356 15.27898656
4.92636561 1.82553998 7.91693019
3.82713342 1.44338588 15.51695346
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13143119 6.99817798 13.72362336
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.61585729 9.54234841 13.91959894
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73438131 8.83735446 12.16351558
7.53745096 6.07474385 8.42896346
6.48989944 5.69506549 15.34804176
5.04256984 6.65375729 7.83013907
4.12173286 5.78096235 15.84935264
5.35061254 3.41024686 16.24037327
5.27059950 2.63581615 13.64973831
8.09190550 7.60142340 16.38532572
1.17781506 3.56901671 15.76672720
1.72743943 6.30785040 14.76288578
6.49670204 4.93926816 17.92052238
4.31823965 5.78117399 18.07249914
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
5.98593217 2.21023180 13.12648693
0.78814360 0.14405233 14.50187706
7.49179843 8.36124630 16.28010592
1.44611029 2.62751418 15.79968057
1.16468751 5.97582829 15.48853615
7.42886552 5.16648387 17.85333952
4.87247611 6.14065550 18.84506836
3.99829932 6.34066488 17.24493181
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 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) : 0.4240601E+04 (-0.2386113E+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 = 46161.86775679
-Hartree energ DENC = -76270.00138990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31320324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00409262
eigenvalues EBANDS = -1924.64290385
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4240.60067530 eV
energy without entropy = 4240.59658267 energy(sigma->0) = 4240.59931109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4664017E+04 (-0.4568254E+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 = 46161.86775679
-Hartree energ DENC = -76270.00138990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31320324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01462073
eigenvalues EBANDS = -6588.67056864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.41646138 eV
energy without entropy = -423.43108212 energy(sigma->0) = -423.42133496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183819E+03 (-0.5160725E+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 = 46161.86775679
-Hartree energ DENC = -76270.00138990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31320324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01212370
eigenvalues EBANDS = -7107.05000475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.79839452 eV
energy without entropy = -941.81051823 energy(sigma->0) = -941.80243576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1248709E+02 (-0.1243956E+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 = 46161.86775679
-Hartree energ DENC = -76270.00138990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31320324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209021
eigenvalues EBANDS = -7119.53706326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.28548653 eV
energy without entropy = -954.29757674 energy(sigma->0) = -954.28951660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4118445E+00 (-0.4112735E+00)
number of electron 560.0000105 magnetization
augmentation part 51.8924057 magnetization
Broyden mixing:
rms(total) = 0.81150E+01 rms(broyden)= 0.81094E+01
rms(prec ) = 0.84270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -76270.00138990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.31320324
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01207143
eigenvalues EBANDS = -7119.94888903
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.69733107 eV
energy without entropy = -954.70940250 energy(sigma->0) = -954.70135488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080184E+03 (-0.4697727E+02)
number of electron 560.0000091 magnetization
augmentation part 42.2592780 magnetization
Broyden mixing:
rms(total) = 0.37506E+01 rms(broyden)= 0.37483E+01
rms(prec ) = 0.37838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -77585.72367382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.05562820
PAW double counting = 45855.15203502 -45458.50492499
entropy T*S EENTRO = 0.01196092
eigenvalues EBANDS = -5756.25492584
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.67897273 eV
energy without entropy = -846.69093365 energy(sigma->0) = -846.68295970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4875095E+00 (-0.1459148E+01)
number of electron 560.0000090 magnetization
augmentation part 41.5698301 magnetization
Broyden mixing:
rms(total) = 0.14556E+01 rms(broyden)= 0.14554E+01
rms(prec ) = 0.14843E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
1.2771 1.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -77805.07399172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.17573346
PAW double counting = 65425.91762734 -65028.96015109
entropy T*S EENTRO = 0.01256484
eigenvalues EBANDS = -5547.84817386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19146325 eV
energy without entropy = -846.20402809 energy(sigma->0) = -846.19565153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3700485E+00 (-0.9821836E-01)
number of electron 560.0000091 magnetization
augmentation part 41.7843767 magnetization
Broyden mixing:
rms(total) = 0.59516E+00 rms(broyden)= 0.59515E+00
rms(prec ) = 0.61369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5593
1.0859 1.0859 2.5059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -77912.58839960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.09105074
PAW double counting = 75344.06310718 -74947.15108082
entropy T*S EENTRO = 0.02233611
eigenvalues EBANDS = -5443.84335610
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.82141471 eV
energy without entropy = -845.84375082 energy(sigma->0) = -845.82886008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9842357E-01 (-0.4360829E-01)
number of electron 560.0000092 magnetization
augmentation part 41.7083304 magnetization
Broyden mixing:
rms(total) = 0.10260E+00 rms(broyden)= 0.10235E+00
rms(prec ) = 0.12070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
2.5072 1.2591 1.0200 1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78053.06124983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02496362
PAW double counting = 83212.72193695 -82816.37068469
entropy T*S EENTRO = 0.07174578
eigenvalues EBANDS = -5308.69463076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.72299114 eV
energy without entropy = -845.79473692 energy(sigma->0) = -845.74690640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.3524397E-02 (-0.9740112E-02)
number of electron 560.0000085 magnetization
augmentation part 41.6742251 magnetization
Broyden mixing:
rms(total) = 0.15052E+00 rms(broyden)= 0.14975E+00
rms(prec ) = 0.17081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
2.5059 1.4553 1.0323 1.0323 0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78079.46112912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44559549
PAW double counting = 82807.35227226 -82410.96579469
entropy T*S EENTRO = 0.11614686
eigenvalues EBANDS = -5282.79148532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.71946674 eV
energy without entropy = -845.83561360 energy(sigma->0) = -845.75818236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.3056950E-01 (-0.4742218E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6745730 magnetization
Broyden mixing:
rms(total) = 0.10750E+00 rms(broyden)= 0.10715E+00
rms(prec ) = 0.11907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
2.5250 1.5230 1.0316 1.0316 0.3331 0.3331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78084.72385164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54889905
PAW double counting = 82662.80710745 -82266.38806559
entropy T*S EENTRO = 0.12348432
eigenvalues EBANDS = -5277.64139861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68889725 eV
energy without entropy = -845.81238156 energy(sigma->0) = -845.73005869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3309
total energy-change (2. order) : 0.4059282E-02 (-0.5776708E-02)
number of electron 560.0000088 magnetization
augmentation part 41.6738243 magnetization
Broyden mixing:
rms(total) = 0.76291E-01 rms(broyden)= 0.75992E-01
rms(prec ) = 0.93317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.5485 1.7542 1.0302 1.0302 0.5667 0.5667 0.2760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78092.94554822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63558360
PAW double counting = 82607.04789320 -82210.60534263
entropy T*S EENTRO = 0.12393985
eigenvalues EBANDS = -5269.52629153
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68483797 eV
energy without entropy = -845.80877781 energy(sigma->0) = -845.72615125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1092418E-01 (-0.2401815E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6769797 magnetization
Broyden mixing:
rms(total) = 0.45302E-01 rms(broyden)= 0.44968E-01
rms(prec ) = 0.56021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
2.5570 1.7899 1.0236 1.0236 0.7136 0.7136 0.3122 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78105.54649208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74176608
PAW double counting = 82458.48354108 -82061.98429770
entropy T*S EENTRO = 0.12604871
eigenvalues EBANDS = -5257.07940766
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67391378 eV
energy without entropy = -845.79996249 energy(sigma->0) = -845.71593002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.2520739E-02 (-0.1508722E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6805031 magnetization
Broyden mixing:
rms(total) = 0.25591E-01 rms(broyden)= 0.25363E-01
rms(prec ) = 0.38947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1077
2.6432 2.3355 1.0761 1.0761 0.8997 0.6551 0.6551 0.3364 0.2918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78113.10708157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78162123
PAW double counting = 82396.43290617 -81999.90875104
entropy T*S EENTRO = 0.12945248
eigenvalues EBANDS = -5249.58446810
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67139305 eV
energy without entropy = -845.80084553 energy(sigma->0) = -845.71454387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.2329479E-02 (-0.1388086E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6831980 magnetization
Broyden mixing:
rms(total) = 0.43340E-01 rms(broyden)= 0.42982E-01
rms(prec ) = 0.54960E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
2.5330 2.4034 1.0609 1.0609 1.0543 1.0543 0.5631 0.5631 0.2992 0.2811
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78131.87442320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88826602
PAW double counting = 82234.72250307 -81838.13878651
entropy T*S EENTRO = 0.13749398
eigenvalues EBANDS = -5230.98904471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66906357 eV
energy without entropy = -845.80655755 energy(sigma->0) = -845.71489489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.1803983E-02 (-0.1100180E-02)
number of electron 560.0000090 magnetization
augmentation part 41.6808409 magnetization
Broyden mixing:
rms(total) = 0.15576E-01 rms(broyden)= 0.15145E-01
rms(prec ) = 0.22869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
2.7265 2.5246 1.2372 1.2372 1.0894 1.0894 0.7249 0.5775 0.5775 0.3002
0.2782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78136.88216098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91526405
PAW double counting = 82230.73852794 -81834.15696268
entropy T*S EENTRO = 0.13616684
eigenvalues EBANDS = -5226.00302253
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66725958 eV
energy without entropy = -845.80342642 energy(sigma->0) = -845.71264853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2994
total energy-change (2. order) :-0.2041032E-02 (-0.4544404E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6812356 magnetization
Broyden mixing:
rms(total) = 0.19426E-01 rms(broyden)= 0.19300E-01
rms(prec ) = 0.25209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
2.5445 2.5445 2.0520 1.3034 1.0629 1.0629 0.7444 0.7444 0.5471 0.5471
0.2967 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78148.78765312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96263930
PAW double counting = 82224.70081688 -81828.10178441
entropy T*S EENTRO = 0.13967892
eigenvalues EBANDS = -5214.16792596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.66930061 eV
energy without entropy = -845.80897954 energy(sigma->0) = -845.71586026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2377598E-02 (-0.4152024E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6806030 magnetization
Broyden mixing:
rms(total) = 0.12721E-01 rms(broyden)= 0.12486E-01
rms(prec ) = 0.16615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1758
3.2342 2.6160 2.1974 1.0481 1.0481 1.0449 1.0449 0.8388 0.5754 0.5754
0.4881 0.2971 0.2775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78156.20990684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98289546
PAW double counting = 82256.20967223 -81859.61203415
entropy T*S EENTRO = 0.13968758
eigenvalues EBANDS = -5206.76692028
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67167821 eV
energy without entropy = -845.81136579 energy(sigma->0) = -845.71824074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.2776266E-02 (-0.1173149E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6808748 magnetization
Broyden mixing:
rms(total) = 0.11518E-01 rms(broyden)= 0.11510E-01
rms(prec ) = 0.13769E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2012
3.5978 2.6476 2.0622 1.1959 1.1959 1.0339 1.0339 1.0402 0.5647 0.5647
0.6528 0.6528 0.2971 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78163.29829918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00340402
PAW double counting = 82261.36235480 -81864.76020599
entropy T*S EENTRO = 0.14113574
eigenvalues EBANDS = -5199.70777165
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67445448 eV
energy without entropy = -845.81559022 energy(sigma->0) = -845.72149973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2404827E-02 (-0.1137183E-03)
number of electron 560.0000090 magnetization
augmentation part 41.6803099 magnetization
Broyden mixing:
rms(total) = 0.67522E-02 rms(broyden)= 0.66758E-02
rms(prec ) = 0.82869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2395
4.2334 2.6775 2.2425 1.4968 1.0316 1.0316 1.0876 1.0876 0.7148 0.7148
0.5709 0.5709 0.5577 0.2971 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78167.30981604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01172656
PAW double counting = 82263.40374112 -81866.80382777
entropy T*S EENTRO = 0.14190745
eigenvalues EBANDS = -5195.70551841
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67685931 eV
energy without entropy = -845.81876676 energy(sigma->0) = -845.72416179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1541063E-02 (-0.3559365E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6802108 magnetization
Broyden mixing:
rms(total) = 0.60397E-02 rms(broyden)= 0.60072E-02
rms(prec ) = 0.72814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2574
4.6777 2.6912 2.3623 1.2440 1.2440 0.9289 0.9289 1.0685 0.9937 0.8471
0.8471 0.5680 0.5680 0.5734 0.2971 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78169.91652516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01498610
PAW double counting = 82275.63593809 -81879.03732476
entropy T*S EENTRO = 0.14211128
eigenvalues EBANDS = -5193.10251371
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67840037 eV
energy without entropy = -845.82051165 energy(sigma->0) = -845.72577080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7704448E-03 (-0.1238978E-04)
number of electron 560.0000090 magnetization
augmentation part 41.6800731 magnetization
Broyden mixing:
rms(total) = 0.33990E-02 rms(broyden)= 0.33936E-02
rms(prec ) = 0.42228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
5.1973 2.6924 2.4308 1.5764 1.5764 0.9531 0.9531 1.0369 1.0369 0.8207
0.8207 0.7284 0.5696 0.5696 0.5787 0.2971 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78171.16709289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01606678
PAW double counting = 82281.20359047 -81884.60579075
entropy T*S EENTRO = 0.14205245
eigenvalues EBANDS = -5191.85292465
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.67917081 eV
energy without entropy = -845.82122327 energy(sigma->0) = -845.72652163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.8378016E-03 (-0.3835513E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6802030 magnetization
Broyden mixing:
rms(total) = 0.20000E-02 rms(broyden)= 0.19958E-02
rms(prec ) = 0.25287E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
6.1034 2.8808 2.5099 1.6474 1.6474 1.0985 1.0985 0.9569 0.9569 0.8796
0.8796 0.7939 0.7939 0.5684 0.5684 0.5803 0.2971 0.2778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78172.31268825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01574472
PAW double counting = 82284.60651776 -81888.00947092
entropy T*S EENTRO = 0.14196800
eigenvalues EBANDS = -5190.70700769
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68000862 eV
energy without entropy = -845.82197661 energy(sigma->0) = -845.72733128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.4688470E-03 (-0.3207059E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6800823 magnetization
Broyden mixing:
rms(total) = 0.86997E-03 rms(broyden)= 0.85301E-03
rms(prec ) = 0.10975E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
6.5530 2.9082 2.4534 1.9738 1.9738 1.1431 1.1431 0.9526 0.9526 0.9775
0.8581 0.8581 0.5685 0.5685 0.7328 0.7328 0.5724 0.2778 0.2971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78173.03145785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01678283
PAW double counting = 82287.69015884 -81891.09424347
entropy T*S EENTRO = 0.14182157
eigenvalues EBANDS = -5189.98846716
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68047746 eV
energy without entropy = -845.82229903 energy(sigma->0) = -845.72775132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2034295E-03 (-0.1641971E-05)
number of electron 560.0000090 magnetization
augmentation part 41.6799503 magnetization
Broyden mixing:
rms(total) = 0.10524E-02 rms(broyden)= 0.10447E-02
rms(prec ) = 0.12353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
6.9726 2.9367 2.4223 2.1909 2.1909 0.9941 0.9941 1.1779 1.0372 1.0372
1.0092 0.8137 0.8137 0.5681 0.5681 0.2778 0.2971 0.6465 0.5880 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78173.29402165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01802624
PAW double counting = 82286.61699029 -81890.02128877
entropy T*S EENTRO = 0.14175384
eigenvalues EBANDS = -5189.72706861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68068089 eV
energy without entropy = -845.82243473 energy(sigma->0) = -845.72793217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1059927E-03 (-0.7320783E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6799476 magnetization
Broyden mixing:
rms(total) = 0.53582E-03 rms(broyden)= 0.53295E-03
rms(prec ) = 0.62029E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4228
7.3267 3.3352 2.5460 2.0740 2.0740 1.1171 1.1171 1.1144 1.1144 1.0383
1.0383 0.8366 0.8366 0.2778 0.2971 0.5685 0.5685 0.7794 0.6347 0.6347
0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78173.41782213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01798738
PAW double counting = 82285.76475206 -81889.16892472
entropy T*S EENTRO = 0.14175529
eigenvalues EBANDS = -5189.60346254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68078688 eV
energy without entropy = -845.82254217 energy(sigma->0) = -845.72803865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4990023E-04 (-0.4222140E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6799760 magnetization
Broyden mixing:
rms(total) = 0.56674E-03 rms(broyden)= 0.56505E-03
rms(prec ) = 0.67279E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4803
7.6884 3.7297 2.7087 2.3826 2.0146 1.5595 1.5595 0.9854 0.9854 1.0753
1.0753 0.8365 0.8365 0.8111 0.8111 0.5683 0.5683 0.2778 0.2971 0.6656
0.5917 0.5379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78173.40846626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01710717
PAW double counting = 82286.06021503 -81889.46446379
entropy T*S EENTRO = 0.14166758
eigenvalues EBANDS = -5189.61182431
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68083678 eV
energy without entropy = -845.82250437 energy(sigma->0) = -845.72805931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.3623827E-04 (-0.4630305E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6800289 magnetization
Broyden mixing:
rms(total) = 0.20879E-03 rms(broyden)= 0.20324E-03
rms(prec ) = 0.23319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4647
7.8097 3.9674 2.7184 2.4842 1.8294 1.8294 1.3715 0.9865 0.9865 1.0599
1.0599 0.9034 0.9034 0.8117 0.8117 0.2778 0.2971 0.5683 0.5683 0.6509
0.6509 0.5953 0.5464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78173.42227268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01716976
PAW double counting = 82284.62684736 -81888.03072905
entropy T*S EENTRO = 0.14167196
eigenvalues EBANDS = -5189.59848815
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68087302 eV
energy without entropy = -845.82254498 energy(sigma->0) = -845.72809701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.5698515E-05 (-0.1624779E-06)
number of electron 560.0000090 magnetization
augmentation part 41.6800289 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46161.86775679
-Hartree energ DENC = -78173.41614824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01726380
PAW double counting = 82284.55930770 -81887.96320438
entropy T*S EENTRO = 0.14165014
eigenvalues EBANDS = -5189.60467551
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.68087872 eV
energy without entropy = -845.82252887 energy(sigma->0) = -845.72809544
--------------------------------------------------------------------------------------------------------
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 -90.0817 2 -90.0887 3 -90.0683 4 -89.8693 5 -89.9037
6 -90.0655 7 -90.2112 8 -89.9849 9 -90.0286 10 -89.8547
11 -89.8697 12 -90.2344 13 -90.0629 14 -90.1169 15 -90.2185
16 -90.0457 17 -91.0275 18 -89.8731 19 -90.1831 20 -90.0280
21 -90.2839 22 -89.9981 23 -89.9505 24 -90.4469 25 -89.8746
26 -90.3605 27 -90.0383 28 -91.0590 29 -90.6325 30 -90.4450
31 -90.6145 32 -75.4208 33 -76.1053 34 -75.9558 35 -75.9944
36 -76.4175 37 -75.9132 38 -75.9441 39 -75.6353 40 -75.9395
41 -76.0784 42 -75.9605 43 -75.6478 44 -75.9556 45 -76.2260
46 -75.9280 47 -76.6063 48 -75.4004 49 -75.8518 50 -75.9045
51 -75.8925 52 -76.4058 53 -76.0031 54 -75.9679 55 -76.0933
56 -75.9450 57 -76.1216 58 -75.9560 59 -76.1652 60 -75.8893
61 -75.8443 62 -76.4052 63 -75.4096 64 -76.2841 65 -75.9120
66 -76.7614 67 -76.4500 68 -76.1982 69 -75.8984 70 -76.4207
71 -75.9551 72 -76.1783 73 -75.9496 74 -76.3499 75 -76.0057
76 -76.5844 77 -76.0528 78 -76.2044 79 -75.4046 80 -75.8730
81 -75.8821 82 -76.3667 83 -76.4557 84 -75.9961 85 -75.9383
86 -76.7809 87 -75.9624 88 -76.3372 89 -75.9602 90 -76.2821
91 -75.9149 92 -75.7813 93 -75.9391 94 -75.8850 95 -76.1408
96 -76.3239 97 -76.1660 98 -76.2193 99 -75.7691 100 -75.7979
101 -76.8596 102 -38.9026 103 -40.6487 104 -38.9142 105 -40.6319
106 -38.8856 107 -40.6756 108 -38.9014 109 -40.6842 110 -40.2744
111 -40.2450 112 -40.4530 113 -40.1043 114 -39.8722 115 -40.1696
116 -40.2458 117 -39.6292
E-fermi : -2.2522 XC(G=0): -6.1303 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2566 2.00000
2 -21.7124 2.00000
3 -21.6619 2.00000
4 -21.6289 2.00000
5 -21.4983 2.00000
6 -21.4660 2.00000
7 -21.3828 2.00000
8 -21.3370 2.00000
9 -21.2975 2.00000
10 -21.2649 2.00000
11 -21.2497 2.00000
12 -21.2174 2.00000
13 -21.2048 2.00000
14 -21.1301 2.00000
15 -21.0581 2.00000
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18 -20.9038 2.00000
19 -20.8700 2.00000
20 -20.7936 2.00000
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22 -20.7232 2.00000
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26 -20.5340 2.00000
27 -20.4703 2.00000
28 -20.4250 2.00000
29 -20.3781 2.00000
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31 -20.3048 2.00000
32 -20.2577 2.00000
33 -20.2376 2.00000
34 -20.2330 2.00000
35 -20.2054 2.00000
36 -20.1266 2.00000
37 -20.1051 2.00000
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41 -20.0067 2.00000
42 -19.9578 2.00000
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52 -19.6891 2.00000
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55 -19.6435 2.00000
56 -19.6273 2.00000
57 -19.6216 2.00000
58 -19.6063 2.00000
59 -19.5898 2.00000
60 -19.5833 2.00000
61 -19.5731 2.00000
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63 -19.5583 2.00000
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66 -19.5159 2.00000
67 -19.5042 2.00000
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72 -11.1157 2.00000
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74 -10.9031 2.00000
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76 -10.7166 2.00000
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78 -10.6564 2.00000
79 -10.6285 2.00000
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82 -10.1538 2.00000
83 -9.9175 2.00000
84 -9.9007 2.00000
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91 -9.5157 2.00000
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94 -8.9686 2.00000
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96 -8.8505 2.00000
97 -8.7533 2.00000
98 -8.7384 2.00000
99 -8.6833 2.00000
100 -8.6297 2.00000
101 -8.5476 2.00000
102 -8.5127 2.00000
103 -8.4681 2.00000
104 -8.3474 2.00000
105 -8.3373 2.00000
106 -8.2751 2.00000
107 -8.2035 2.00000
108 -8.1046 2.00000
109 -8.0183 2.00000
110 -7.9804 2.00000
111 -7.9666 2.00000
112 -7.9499 2.00000
113 -7.9310 2.00000
114 -7.9001 2.00000
115 -7.8304 2.00000
116 -7.8188 2.00000
117 -7.7935 2.00000
118 -7.7693 2.00000
119 -7.7490 2.00000
120 -7.7300 2.00000
121 -7.7156 2.00000
122 -7.6727 2.00000
123 -7.6377 2.00000
124 -7.6156 2.00000
125 -7.5793 2.00000
126 -7.5464 2.00000
127 -7.5125 2.00000
128 -7.4914 2.00000
129 -7.4718 2.00000
130 -7.4254 2.00000
131 -7.3761 2.00000
132 -7.3379 2.00000
133 -7.3039 2.00000
134 -7.2946 2.00000
135 -7.2672 2.00000
136 -7.1952 2.00000
137 -7.1396 2.00000
138 -7.0705 2.00000
139 -6.9756 2.00000
140 -6.9076 2.00000
141 -6.7635 2.00000
142 -6.4281 2.00000
143 -6.0691 2.00000
144 -5.8296 2.00000
145 -5.6891 2.00000
146 -5.6828 2.00000
147 -5.6274 2.00000
148 -5.6104 2.00000
149 -5.5191 2.00000
150 -5.4904 2.00000
151 -5.4421 2.00000
152 -5.4030 2.00000
153 -5.3581 2.00000
154 -5.3194 2.00000
155 -5.2982 2.00000
156 -5.2905 2.00000
157 -5.2790 2.00000
158 -5.2622 2.00000
159 -5.2350 2.00000
160 -5.2024 2.00000
161 -5.1986 2.00000
162 -5.1868 2.00000
163 -5.1426 2.00000
164 -5.1059 2.00000
165 -5.0797 2.00000
166 -5.0649 2.00000
167 -5.0308 2.00000
168 -5.0038 2.00000
169 -4.9305 2.00000
170 -4.9160 2.00000
171 -4.8908 2.00000
172 -4.8624 2.00000
173 -4.8412 2.00000
174 -4.8297 2.00000
175 -4.8093 2.00000
176 -4.7859 2.00000
177 -4.7834 2.00000
178 -4.7248 2.00000
179 -4.6985 2.00000
180 -4.6832 2.00000
181 -4.6611 2.00000
182 -4.6434 2.00000
183 -4.6227 2.00000
184 -4.6104 2.00000
185 -4.5679 2.00000
186 -4.5476 2.00000
187 -4.5301 2.00000
188 -4.5116 2.00000
189 -4.5054 2.00000
190 -4.4848 2.00000
191 -4.4459 2.00000
192 -4.4322 2.00000
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194 -4.3937 2.00000
195 -4.3791 2.00000
196 -4.3596 2.00000
197 -4.3544 2.00000
198 -4.3248 2.00000
199 -4.2822 2.00000
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201 -4.2326 2.00000
202 -4.2249 2.00000
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204 -4.1536 2.00000
205 -4.1309 2.00000
206 -4.1165 2.00000
207 -4.1018 2.00000
208 -4.0785 2.00000
209 -4.0612 2.00000
210 -4.0595 2.00000
211 -4.0267 2.00000
212 -3.9976 2.00000
213 -3.9869 2.00000
214 -3.9210 2.00000
215 -3.8837 2.00000
216 -3.8622 2.00000
217 -3.8486 2.00000
218 -3.8315 2.00000
219 -3.8226 2.00000
220 -3.7738 2.00000
221 -3.7594 2.00000
222 -3.7450 2.00000
223 -3.7349 2.00000
224 -3.7118 2.00000
225 -3.6655 2.00000
226 -3.6268 2.00000
227 -3.6121 2.00000
228 -3.5979 2.00000
229 -3.5823 2.00000
230 -3.5695 2.00000
231 -3.5541 2.00000
232 -3.5390 2.00000
233 -3.5271 2.00000
234 -3.5067 2.00000
235 -3.4913 2.00000
236 -3.4470 2.00000
237 -3.4291 2.00000
238 -3.3812 2.00000
239 -3.3702 2.00000
240 -3.3572 2.00000
241 -3.3330 2.00000
242 -3.3217 2.00000
243 -3.3043 2.00000
244 -3.2702 2.00000
245 -3.2428 2.00000
246 -3.2114 2.00000
247 -3.1936 2.00000
248 -3.1680 2.00000
249 -3.1311 2.00000
250 -3.1247 2.00000
251 -3.1085 2.00000
252 -3.0861 2.00000
253 -3.0722 2.00000
254 -3.0686 2.00000
255 -3.0327 2.00000
256 -2.9949 2.00000
257 -2.9546 2.00001
258 -2.9495 2.00001
259 -2.9205 2.00002
260 -2.9199 2.00002
261 -2.9010 2.00004
262 -2.8890 2.00006
263 -2.8571 2.00016
264 -2.8484 2.00021
265 -2.8216 2.00043
266 -2.8200 2.00045
267 -2.7496 2.00245
268 -2.7038 2.00637
269 -2.6788 2.01017
270 -2.6338 2.02128
271 -2.6157 2.02755
272 -2.5544 2.05430
273 -2.5048 2.07049
274 -2.4925 2.07074
275 -2.4575 2.05535
276 -2.4486 2.04633
277 -2.4079 1.96862
278 -2.3958 1.93203
279 -2.3492 1.72370
280 -2.3442 1.69467
281 2.6308 -0.00000
282 3.1502 0.00000
283 3.5817 0.00000
284 3.9438 0.00000
285 4.4052 0.00000
286 4.4337 0.00000
287 4.4880 0.00000
288 4.5733 0.00000
289 4.6369 0.00000
290 4.8034 0.00000
291 4.9630 0.00000
292 5.0126 0.00000
293 5.1422 0.00000
294 5.2099 0.00000
295 5.3233 0.00000
296 5.3563 0.00000
297 5.4087 0.00000
298 5.4722 0.00000
299 5.5422 0.00000
300 5.5550 0.00000
301 5.5664 0.00000
302 5.6563 0.00000
303 5.7753 0.00000
304 5.8349 0.00000
305 5.8686 0.00000
306 5.8799 0.00000
307 5.9727 0.00000
308 6.0058 0.00000
309 6.0813 0.00000
310 6.1422 0.00000
311 6.2558 0.00000
312 6.2710 0.00000
313 6.3254 0.00000
314 6.3754 0.00000
315 6.4013 0.00000
316 6.4666 0.00000
317 6.4870 0.00000
318 6.5044 0.00000
319 6.5369 0.00000
320 6.5574 0.00000
321 6.6109 0.00000
322 6.6352 0.00000
323 6.6564 0.00000
324 6.6707 0.00000
325 6.6842 0.00000
326 6.7392 0.00000
327 6.8090 0.00000
328 6.8216 0.00000
329 6.8248 0.00000
330 6.8879 0.00000
331 6.9021 0.00000
332 6.9479 0.00000
333 6.9646 0.00000
334 6.9994 0.00000
335 7.0412 0.00000
336 7.0661 0.00000
337 7.0743 0.00000
338 7.1009 0.00000
339 7.1178 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.2384 2.00000
2 -21.7752 2.00000
3 -21.6437 2.00000
4 -21.5775 2.00000
5 -21.5024 2.00000
6 -21.4241 2.00000
7 -21.4058 2.00000
8 -21.3940 2.00000
9 -21.3161 2.00000
10 -21.2386 2.00000
11 -21.2081 2.00000
12 -21.1827 2.00000
13 -21.1730 2.00000
14 -21.1307 2.00000
15 -21.1064 2.00000
16 -21.0836 2.00000
17 -21.0273 2.00000
18 -20.9824 2.00000
19 -20.8754 2.00000
20 -20.7602 2.00000
21 -20.7245 2.00000
22 -20.6906 2.00000
23 -20.6586 2.00000
24 -20.6114 2.00000
25 -20.5304 2.00000
26 -20.4759 2.00000
27 -20.4600 2.00000
28 -20.4400 2.00000
29 -20.4015 2.00000
30 -20.3943 2.00000
31 -20.3351 2.00000
32 -20.2773 2.00000
33 -20.2433 2.00000
34 -20.1715 2.00000
35 -20.1361 2.00000
36 -20.1258 2.00000
37 -20.1036 2.00000
38 -20.0567 2.00000
39 -20.0526 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57668.21072 57487.72983-68994.26133 -21.09436 360.13184 -101.59763
Hartree 67724.50074 67285.15553-56836.23239 27.42197 387.61332 -52.31428
E(xc) -2610.90720 -2609.42909 -2610.58021 0.75459 -0.16767 -0.39968
Local ************************117928.08965 15.01085 -763.92993 122.35742
n-local -802.16744 -795.56618 -782.04800 -10.45400 -3.57938 1.11504
augment 336.17808 331.54982 329.85440 -0.11209 1.40954 1.89505
Kinetic 10543.90925 10469.55742 10437.63575 -2.90864 20.99305 28.50591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.0592949 -24.5554549 -43.9449408 8.6183192 2.4707613 -0.4381781
in kB -11.5665728 -17.6858610 -31.6509761 6.2072723 1.7795452 -0.3155941
external PRESSURE = -20.3011366 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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length of vectors
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-.238E-02 0.701E+02 0.696E+03 0.419E+00 -.869E+02 -.700E+03 -.326E+00 0.168E+02 0.343E+01 0.328E-03 -.237E-03 -.122E-03
0.735E+01 0.620E+02 -.128E+03 -.117E+02 -.779E+02 0.114E+03 0.546E+01 0.156E+02 0.124E+02 -.128E-02 -.647E-03 -.197E-02
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.325E-03 -.468E-03 0.864E-04
-.105E+02 -.145E+03 -.319E+03 0.326E+01 0.166E+03 0.333E+03 0.724E+01 -.212E+02 -.135E+02 0.151E-03 -.110E-03 -.207E-02
-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.703E-03 -.143E-04 -.186E-02
0.100E+02 0.208E+03 -.909E+03 -.163E+02 -.231E+03 0.925E+03 0.613E+01 0.224E+02 -.160E+02 0.612E-03 -.729E-04 -.596E-03
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.900E+01 0.252E-03 -.278E-03 -.193E-02
0.736E+02 0.129E+03 -.999E+03 -.855E+02 -.132E+03 0.103E+04 0.120E+02 0.310E+01 -.298E+02 0.553E-04 0.350E-04 0.594E-03
0.707E+02 -.471E+02 0.905E+03 -.928E+02 0.412E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 0.876E-04 -.532E-03 0.247E-02
0.457E+02 -.590E+02 -.110E+03 -.569E+02 0.712E+02 0.125E+03 0.109E+02 -.122E+02 -.153E+02 0.298E-03 0.203E-03 -.243E-02
0.623E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.117E-03 0.377E-03 -.821E-03
-.241E+02 0.455E+01 -.492E+03 0.261E+02 -.201E+02 0.481E+03 -.194E+01 0.156E+02 0.108E+02 -.156E-03 0.517E-03 -.133E-02
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-.605E+02 -.364E+02 0.812E+02 0.756E+02 0.484E+02 -.942E+02 -.151E+02 -.119E+02 0.130E+02 -.208E-03 0.688E-03 -.226E-02
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0.449E+01 0.490E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.163E+00 0.151E+02 0.362E+01 0.320E-03 0.553E-03 -.179E-03
0.437E+02 0.630E+02 -.181E+03 -.576E+02 -.769E+02 0.166E+03 0.131E+02 0.143E+02 0.174E+02 -.806E-03 0.579E-03 -.181E-02
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.114E-03 0.322E-03 0.145E-03
0.246E+02 0.159E+02 -.388E+03 -.349E+02 -.960E+01 0.400E+03 0.102E+02 -.631E+01 -.120E+02 0.130E-03 0.251E-03 -.207E-02
-.363E+02 0.227E+02 0.127E+03 0.461E+02 -.301E+02 -.113E+03 -.976E+01 0.740E+01 -.144E+02 -.757E-03 0.124E-03 -.193E-02
0.272E+02 -.972E+02 -.631E+03 -.420E+02 0.948E+02 0.611E+03 0.148E+02 0.217E+01 0.201E+02 0.913E-03 -.342E-04 -.108E-02
-.231E+02 -.528E+02 0.302E+03 0.288E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.113E+02 0.120E-03 0.386E-03 -.182E-02
0.931E+02 -.159E+03 -.802E+03 -.957E+02 0.167E+03 0.813E+03 0.268E+01 -.798E+01 -.107E+02 -.637E-03 0.212E-03 0.289E-03
0.174E+02 0.111E+03 -.931E+03 -.191E+02 -.115E+03 0.947E+03 0.191E+01 0.359E+01 -.156E+02 -.257E-03 -.104E-02 0.252E-03
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-.889E+02 0.790E+01 -.923E+03 0.111E+03 0.233E+02 0.933E+03 -.218E+02 -.312E+02 -.104E+02 -.540E-03 -.323E-03 0.113E-02
0.978E+02 -.157E+03 -.718E+03 -.106E+03 0.182E+03 0.694E+03 0.863E+01 -.249E+02 0.236E+02 -.683E-03 0.193E-03 0.907E-04
-.972E+02 0.375E+02 -.925E+03 0.759E+02 -.497E+02 0.953E+03 0.215E+02 0.123E+02 -.280E+02 0.774E-03 -.886E-03 0.151E-02
0.157E+03 -.728E+02 -.868E+03 -.174E+03 0.446E+02 0.870E+03 0.172E+02 0.284E+02 -.140E+01 -.141E-02 -.310E-03 0.195E-02
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.686E+01 -.537E+00 -.153E-03 -.476E-03 0.684E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.141E-03 -.137E-03 0.331E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.706E-04 -.138E-03 0.221E-03
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.185E-03 0.999E-04 0.380E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.434E-04 -.117E-03 0.224E-03
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.316E-05 -.969E-04 0.350E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.962E-05 -.621E-04 0.329E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.149E-04 0.765E-04 0.410E-03
-.325E+02 0.414E+02 -.287E+02 0.381E+02 -.447E+02 0.243E+02 -.561E+01 0.329E+01 0.436E+01 0.191E-03 -.940E-04 -.348E-03
0.466E+02 0.549E+02 -.959E+02 -.526E+02 -.596E+02 0.925E+02 0.587E+01 0.466E+01 0.333E+01 -.221E-03 -.770E-04 -.149E-03
0.471E+02 -.765E+02 -.144E+03 -.520E+02 0.829E+02 0.144E+03 0.497E+01 -.651E+01 0.649E+00 0.238E-04 0.112E-03 -.342E-04
-.239E+02 0.754E+02 -.161E+03 0.263E+02 -.832E+02 0.162E+03 -.241E+01 0.777E+01 -.388E+00 -.684E-04 -.422E-04 0.197E-03
0.365E+02 -.328E+01 -.193E+03 -.411E+02 0.632E+00 0.199E+03 0.487E+01 0.261E+01 -.601E+01 -.128E-03 -.533E-04 0.141E-03
-.942E+02 -.179E+02 -.147E+03 0.103E+03 0.199E+02 0.146E+03 -.835E+01 -.201E+01 0.333E+00 0.883E-03 0.769E-04 0.176E-03
-.264E+02 -.455E+02 -.176E+03 0.294E+02 0.475E+02 0.180E+03 -.392E+01 -.221E+01 -.556E+01 -.142E-03 0.724E-04 0.490E-03
0.460E+02 -.758E+02 -.114E+03 -.481E+02 0.787E+02 0.110E+03 0.204E+01 -.299E+01 0.454E+01 -.192E-03 0.114E-03 0.934E-04
-----------------------------------------------------------------------------------------------
-.115E+03 -.868E+02 0.760E+02 -.711E-13 0.199E-12 0.105E-11 0.115E+03 0.869E+02 -.759E+02 0.777E-03 -.181E-02 -.784E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.022071 0.070853 -0.002430
3.61639 1.20186 7.19583 -0.068844 -0.049150 0.000216
2.95247 0.85946 14.26708 -0.131684 -0.028306 -0.094460
0.95336 3.86737 3.50655 -0.032035 0.002148 0.088266
0.88511 3.71588 10.83686 -0.171343 0.406117 -0.705701
3.39957 3.60760 5.35624 0.011871 0.011089 0.054230
3.34483 3.37842 12.56649 0.085750 0.119647 -0.060606
1.23036 6.14443 8.94875 -0.068725 -0.158141 0.119113
3.67381 6.07690 7.18436 -0.007114 0.008679 0.113978
3.23621 5.75026 14.46611 0.004180 0.094145 -0.052408
1.08088 8.72505 3.43409 0.005178 -0.009316 0.088590
0.83505 8.52989 10.86021 0.368940 -0.186664 -0.048203
3.47900 8.48857 5.35309 -0.000276 -0.051356 0.084961
3.35097 8.17812 12.63289 0.059282 -0.189213 0.019827
6.06295 1.68164 9.06016 0.069140 -0.070146 -0.253573
8.44711 0.95776 7.22042 0.085469 -0.005555 -0.040055
7.91128 1.19973 14.45913 0.005901 0.038294 0.006900
5.78885 3.58967 3.47989 0.010084 0.009342 0.063356
5.82152 4.13223 10.79981 -0.242888 0.869780 -0.289283
8.22723 3.38064 5.37634 0.032537 0.016855 0.089303
8.14391 3.44381 12.55901 0.095590 0.036611 -0.069472
6.13485 6.60862 9.02305 -0.035588 -0.084358 0.081460
8.50944 5.88563 7.14719 0.036849 0.035510 0.084213
7.94515 6.40098 15.26599 -0.092014 0.034589 0.084901
5.86005 8.46696 3.45793 0.005875 0.018563 0.085773
5.72428 9.00627 10.85230 0.387845 -0.678939 0.518934
8.32562 8.27961 5.30484 0.009023 -0.020136 0.104852
8.17300 8.34287 12.76781 0.044753 -0.014586 -0.045653
9.39704 3.77126 15.24816 0.051913 0.112289 -0.101884
5.25714 2.15927 15.23381 0.046303 0.125868 0.049578
5.53410 5.02010 16.55761 -0.423259 0.067977 -0.502708
0.67119 0.16173 2.42132 -0.006531 -0.014100 -0.035773
0.76780 0.29346 10.27278 -0.103426 -0.018495 -0.009422
2.91128 2.35946 6.28834 0.000217 0.032602 -0.012204
2.94303 1.82377 12.94467 -0.072221 -0.107916 -0.155615
1.47831 2.63152 2.52086 0.013230 0.004604 -0.043541
1.49556 2.70844 9.72226 -0.028228 -0.129870 -0.039373
4.04844 4.78404 6.27610 0.014599 -0.107101 -0.060005
3.48385 4.24515 13.93609 -0.095938 0.145767 0.023363
4.50654 3.02370 4.31286 0.057860 -0.024526 -0.043416
4.34341 3.66693 11.26079 -0.482580 -0.687008 1.178621
2.14386 4.25717 4.55451 -0.072835 0.019672 -0.048995
1.91046 3.96446 12.03196 0.003950 -0.048060 0.063864
2.57870 0.69806 8.34730 0.035505 -0.002515 -0.020936
1.47297 0.69810 14.92072 -0.155106 0.035623 0.113046
0.11021 1.42344 7.87481 -0.026987 0.021448 -0.020696
8.73013 2.25474 15.42692 0.011637 -0.062143 0.054041
0.46855 5.08377 2.57039 0.012844 -0.003493 -0.020834
0.66453 5.14960 10.10374 -0.268076 0.136627 -0.385529
2.97805 7.24526 6.28421 -0.020884 0.083998 -0.065357
3.71726 6.71533 13.22416 -0.013020 -0.071293 0.034291
1.58928 7.44464 2.49881 0.009222 -0.013411 -0.036690
1.37728 7.59736 9.65529 -0.045444 0.113283 0.039099
4.08337 9.68223 6.28579 0.018001 -0.056682 -0.033432
3.64975 9.20577 13.85701 0.102234 -0.129304 -0.078770
4.61780 7.90053 4.34818 0.054130 0.008104 -0.038820
4.25961 8.49336 11.33067 0.240346 0.072737 -0.161508
2.24916 9.12422 4.50229 -0.066327 0.024854 -0.048906
1.80342 8.40938 12.17091 -0.036928 -0.009850 0.020637
2.67365 5.63953 8.39714 0.044627 0.019853 -0.060802
0.25361 6.27231 7.66067 -0.001497 0.047094 -0.065267
8.98422 5.23905 15.91112 0.015514 0.113257 0.099807
5.41072 9.63904 2.44869 0.023607 -0.016054 -0.030584
5.58200 0.79556 10.34351 0.070435 -0.058759 0.275564
7.93904 1.91280 6.00913 -0.028022 0.057515 -0.019658
7.63788 1.95561 13.02918 -0.031943 0.064702 -0.007214
6.31234 2.32119 2.53686 -0.010873 -0.006471 -0.033853
6.39338 3.17739 9.61049 0.067378 -0.051874 0.208383
8.53974 4.34863 6.64330 -0.019598 -0.110428 -0.087977
8.97214 4.18252 13.72616 -0.001155 -0.052335 -0.002536
9.47558 3.22251 4.35528 0.090096 -0.019136 -0.076578
9.19630 3.19497 11.41241 1.099827 -0.314470 -1.710247
6.95325 3.96298 4.55802 -0.068264 0.017883 -0.049576
6.85788 4.25201 12.05023 0.001141 0.012626 0.040774
7.36775 0.96360 8.43014 -0.110446 0.029019 0.084188
6.49424 1.02399 15.27899 -0.141519 0.018971 0.035941
4.92637 1.82554 7.91693 0.053670 0.017274 0.071045
3.82713 1.44339 15.51695 0.063161 0.059888 0.087503
5.37401 4.77851 2.47698 0.012519 0.009903 -0.047284
5.70209 5.65574 10.26315 -0.204681 0.033396 -0.309280
8.02405 6.79255 5.89061 -0.024406 0.078423 -0.065535
8.13143 6.99818 13.72362 0.077927 0.056129 0.066922
6.35244 7.18407 2.51896 0.015706 0.002564 -0.034792
6.29235 8.10836 9.62738 -0.019994 0.134917 -0.032490
8.64195 9.21814 6.59683 0.000253 -0.062974 -0.050700
8.61586 9.54235 13.91960 -0.039784 -0.055792 0.045726
9.57290 8.14634 4.28435 0.097500 -0.007397 -0.073853
9.10077 8.08767 11.38626 -0.780446 0.382341 1.832460
7.05564 8.87635 4.48975 -0.085902 0.047627 -0.074079
6.73438 8.83735 12.16352 -0.059569 0.030777 0.010900
7.53745 6.07474 8.42896 -0.023086 -0.009484 -0.008409
6.48990 5.69507 15.34804 -0.017508 -0.197535 0.237531
5.04257 6.65376 7.83014 -0.018125 0.020938 -0.067642
4.12173 5.78096 15.84935 0.053261 0.192250 -0.095987
5.35061 3.41025 16.24037 0.188172 -0.066413 0.079557
5.27060 2.63582 13.64974 0.007207 -0.120030 0.015390
8.09191 7.60142 16.38533 0.034769 0.034263 -0.071246
1.17782 3.56902 15.76673 0.003804 0.010880 0.009378
1.72744 6.30785 14.76289 -0.013003 0.025415 0.112311
6.49670 4.93927 17.92052 0.252506 0.116047 0.153474
4.31824 5.78117 18.07250 0.370544 0.246327 0.546977
0.97890 1.10553 2.51757 -0.000710 -0.005407 0.006055
1.91994 2.91559 1.70414 0.006064 -0.011266 0.020227
0.90863 5.97807 2.57133 -0.002789 -0.011878 0.011270
2.02044 7.69333 1.66475 -0.000389 -0.010677 0.037401
5.74587 0.83143 2.53578 0.000749 -0.016325 -0.011670
6.68857 2.58671 1.68167 0.000095 -0.005172 0.025345
5.74850 5.70069 2.54215 0.004919 -0.010969 0.008374
6.74205 7.43679 1.66582 0.007735 -0.014475 0.033623
5.98593 2.21023 13.12649 0.002468 -0.018038 -0.035835
0.78814 0.14405 14.50188 -0.065620 -0.046623 -0.043458
7.49180 8.36125 16.28011 0.102447 -0.047605 0.004886
1.44611 2.62751 15.79968 0.015085 -0.001355 -0.009272
1.16469 5.97583 15.48854 0.270275 -0.038826 -0.026411
7.42887 5.16648 17.85334 0.560936 0.039048 -0.218533
4.87248 6.14066 18.84507 -0.956783 -0.226154 -1.680869
3.99830 6.34066 17.24493 -0.088174 -0.051447 1.301470
-----------------------------------------------------------------------------------
total drift: 0.077775 0.077458 0.041302
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.6808787212 eV
energy without entropy= -845.8225288653 energy(sigma->0) = -845.72809544
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.633 0.998 0.514 2.145
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.023
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.972 0.497 2.091
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.974 0.508 2.102
14 0.623 0.987 0.518 2.129
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.477 2.049
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.636 1.031 0.557 2.225
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.941 0.464 2.024
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.082
27 0.617 0.980 0.519 2.116
28 0.600 0.893 0.433 1.925
29 0.624 0.961 0.478 2.063
30 0.624 0.971 0.492 2.087
31 0.592 0.875 0.430 1.898
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.979 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.008 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.005 0.006 4.249
44 1.235 2.992 0.006 4.232
45 1.239 2.975 0.010 4.223
46 1.230 3.006 0.005 4.241
47 1.236 2.964 0.006 4.206
48 1.238 2.973 0.009 4.220
49 1.232 2.999 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.235 2.987 0.006 4.228
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.991 0.007 4.239
56 1.235 2.990 0.006 4.231
57 1.233 3.001 0.005 4.239
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.231
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.240 2.950 0.006 4.197
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 2.991 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.244
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 1.240 2.952 0.006 4.199
77 1.231 3.005 0.005 4.241
78 1.244 2.976 0.008 4.227
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 2.968 0.005 4.201
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 1.233 2.947 0.005 4.185
87 1.229 3.008 0.004 4.242
88 1.238 2.957 0.006 4.201
89 1.233 2.994 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 2.972 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.236 2.971 0.005 4.212
95 1.229 2.997 0.005 4.230
96 1.247 2.980 0.011 4.237
97 1.244 2.950 0.011 4.205
98 1.246 2.957 0.011 4.214
99 1.240 2.964 0.010 4.214
100 1.248 2.955 0.011 4.214
101 1.248 2.921 0.011 4.180
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.155
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.156 0.006 0.000 0.163
116 0.140 0.005 0.000 0.145
117 0.126 0.005 0.000 0.131
--------------------------------------------------
tot 108.06 239.24 16.08 363.38
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1089.921
User time (sec): 882.635
System time (sec): 207.286
Elapsed time (sec): 1090.629
Maximum memory used (kb): 946848.
Average memory used (kb): N/A
Minor page faults: 313349
Major page faults: 0
Voluntary context switches: 24187