iterations/neb0_image05_iter45_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 10:41:32
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.125 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.371 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.088 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 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- 51 1.62 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.812 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 0.354 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 1.67 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.839 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.72
29 0.964 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67
30 0.539 0.222 0.650- 95 1.61 78 1.63 96 1.66 76 1.68
31 0.568 0.515 0.707- 95 1.65 100 1.68 92 1.68 94 1.76 101 2.07
32 0.069 0.017 0.103- 102 1.00 11 1.61
33 0.079 0.030 0.438- 12 1.62 1 1.63
34 0.299 0.242 0.268- 2 1.63 6 1.63
35 0.302 0.187 0.552- 3 1.64 7 1.65
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 0.357 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 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.382 0.689 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 1.63 3 1.64
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.835 0.718 0.586- 28 1.65 24 1.67
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.884 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 0.594 0.676- 10 1.64 31 1.76
95 0.549 0.350 0.693- 30 1.61 31 1.65
96 0.541 0.270 0.583- 110 0.98 30 1.66
97 0.831 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 0.97 10 1.64
100 0.667 0.507 0.765- 115 0.96 31 1.68
101 0.444 0.591 0.771- 116 0.98 117 1.05 31 2.07
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 0.97
115 0.763 0.530 0.762- 100 0.96
116 0.498 0.631 0.803- 101 0.98
117 0.411 0.651 0.737- 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
0.302766410 0.088082120 0.608952700
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.343340340 0.346837470 0.536323950
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.332268480 0.590099280 0.617468770
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343993620 0.839044730 0.539239210
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.811906740 0.123248900 0.617189980
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.835811100 0.353500050 0.536041950
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.815149860 0.656923340 0.651684200
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838751230 0.856252180 0.544955830
0.964377640 0.387111710 0.650816680
0.539391160 0.222003800 0.650289240
0.567687370 0.515238410 0.706739840
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.301889900 0.186937700 0.552454640
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.357324650 0.435643080 0.594783040
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.196035940 0.406816740 0.513579310
0.264636230 0.071637870 0.356300840
0.150995080 0.071681350 0.636930220
0.011309780 0.146078830 0.336132900
0.895943160 0.231342730 0.658529800
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.381609810 0.689168430 0.564470450
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.374670080 0.944686950 0.591463500
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.185051830 0.862891360 0.519519740
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.922042100 0.537703950 0.679241230
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.783754740 0.200772270 0.556155490
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.920809420 0.429177600 0.585894100
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703785820 0.436379370 0.514363310
0.756106810 0.098888730 0.359836870
0.666347290 0.105310910 0.652251550
0.505562790 0.187344010 0.337930610
0.392689450 0.148145670 0.662377660
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.834602400 0.718257070 0.585817000
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.883959540 0.979268450 0.594224490
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.691015800 0.906943210 0.519187340
0.773522520 0.623413830 0.359786520
0.665729710 0.584236440 0.655402780
0.517488120 0.682834440 0.334225970
0.422755130 0.593662450 0.676353980
0.549042210 0.350164050 0.693287960
0.540829260 0.270486170 0.582578470
0.830658880 0.780304200 0.699439110
0.120815770 0.366307910 0.672993760
0.177471070 0.647490020 0.630325980
0.667106860 0.507396550 0.765024490
0.444333450 0.591346170 0.771497330
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
0.614299670 0.226734430 0.560281240
0.080811990 0.014754790 0.618983570
0.768964790 0.858083930 0.694911870
0.148399650 0.269704190 0.674384090
0.119932920 0.613168250 0.661156850
0.762981570 0.530353560 0.761702600
0.498304410 0.630919860 0.802985030
0.410581140 0.650580470 0.736987180
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
0.30276641 0.08808212 0.60895270
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34334034 0.34683747 0.53632395
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33226848 0.59009928 0.61746877
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34399362 0.83904473 0.53923921
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.81190674 0.12324890 0.61718998
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83581110 0.35350005 0.53604195
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81514986 0.65692334 0.65168420
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83875123 0.85625218 0.54495583
0.96437764 0.38711171 0.65081668
0.53939116 0.22200380 0.65028924
0.56768737 0.51523841 0.70673984
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30188990 0.18693770 0.55245464
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35732465 0.43564308 0.59478304
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19603594 0.40681674 0.51357931
0.26463623 0.07163787 0.35630084
0.15099508 0.07168135 0.63693022
0.01130978 0.14607883 0.33613290
0.89594316 0.23134273 0.65852980
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38160981 0.68916843 0.56447045
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37467008 0.94468695 0.59146350
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18505183 0.86289136 0.51951974
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92204210 0.53770395 0.67924123
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78375474 0.20077227 0.55615549
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92080942 0.42917760 0.58589410
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70378582 0.43637937 0.51436331
0.75610681 0.09888873 0.35983687
0.66634729 0.10531091 0.65225155
0.50556279 0.18734401 0.33793061
0.39268945 0.14814567 0.66237766
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83460240 0.71825707 0.58581700
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88395954 0.97926845 0.59422449
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69101580 0.90694321 0.51918734
0.77352252 0.62341383 0.35978652
0.66572971 0.58423644 0.65540278
0.51748812 0.68283444 0.33422597
0.42275513 0.59366245 0.67635398
0.54904221 0.35016405 0.69328796
0.54082926 0.27048617 0.58257847
0.83065888 0.78030420 0.69943911
0.12081577 0.36630791 0.67299376
0.17747107 0.64749002 0.63032598
0.66710686 0.50739655 0.76502449
0.44433345 0.59134617 0.77149733
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
0.61429967 0.22673443 0.56028124
0.08081199 0.01475479 0.61898357
0.76896479 0.85808393 0.69491187
0.14839965 0.26970419 0.67438409
0.11993292 0.61316825 0.66115685
0.76298157 0.53035356 0.76170260
0.49830441 0.63091986 0.80298503
0.41058114 0.65058047 0.73698718
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.95025278 0.85830036 14.26634899
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34561814 3.37969530 12.56482588
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.23773040 5.75011622 14.46586075
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.35198391 8.17592034 12.63312366
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.91147908 1.20097672 14.45932935
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14441082 3.44461761 12.55821927
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.94308108 6.40127124 15.26744890
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17306039 8.34359524 12.76705080
9.39720433 3.77214038 15.24712492
5.25600007 2.16327607 15.23476822
5.53172739 5.02064794 16.55727481
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.94171179 1.82158077 12.94273052
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.48188573 4.24504558 13.93438673
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.91023693 3.96415250 12.03197173
2.57870011 0.69806233 8.34730206
1.47134438 0.69848601 14.92179738
0.11020612 1.42343886 7.87481402
8.73035685 2.25427759 15.42782542
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71852810 6.71547772 13.22423307
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.65090515 9.20533194 13.85661761
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.80320425 8.40828954 12.17114222
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
8.98467328 5.23955935 15.91304618
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.63715699 1.95638925 13.02943285
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97266165 4.18204387 13.72613949
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85791424 4.25222022 12.05033903
7.36774671 0.96360343 8.43014304
6.49310122 1.02618321 15.28074059
4.92636561 1.82553998 7.91693019
3.82649166 1.44357882 15.51797186
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.13263286 6.99892673 13.72433321
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.61358462 9.54230514 13.92130120
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.73347908 8.83754486 12.16335486
7.53745096 6.07474385 8.42896346
6.48708333 5.69298683 15.35456660
5.04256984 6.65375729 7.83013907
4.11946127 5.78483688 15.84540461
5.35004299 3.41211056 16.24212847
5.27001337 2.63570380 13.64846197
8.09420594 7.60353382 16.38623565
1.17726752 3.56942149 15.76668245
1.72933490 6.30934995 14.76707536
6.50050272 4.94423435 17.92274894
4.32972732 5.76226631 18.07439257
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
5.98593256 2.20937284 13.12608960
0.78745789 0.14377540 14.50134900
7.49303898 8.36144440 16.28017292
1.44605368 2.62808393 15.79925466
1.16866475 5.97490764 15.48937111
7.43473657 5.16793480 17.84492477
4.85563763 6.14788501 18.81207633
4.00083401 6.33946429 17.26589982
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1360 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4241105E+04 (-0.2386211E+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 = 46153.47758988
-Hartree energ DENC = -76260.40145293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36366378
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00485760
eigenvalues EBANDS = -1925.39931240
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4241.10526233 eV
energy without entropy = 4241.10040473 energy(sigma->0) = 4241.10364313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4664684E+04 (-0.4568825E+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 = 46153.47758988
-Hartree energ DENC = -76260.40145293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36366378
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01670446
eigenvalues EBANDS = -6590.09478706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.57836547 eV
energy without entropy = -423.59506993 energy(sigma->0) = -423.58393362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5183464E+03 (-0.5160394E+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 = 46153.47758988
-Hartree energ DENC = -76260.40145293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36366378
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01306921
eigenvalues EBANDS = -7108.43753509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.92474874 eV
energy without entropy = -941.93781796 energy(sigma->0) = -941.92910515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1248054E+02 (-0.1243301E+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 = 46153.47758988
-Hartree energ DENC = -76260.40145293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36366378
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01298430
eigenvalues EBANDS = -7120.91799399
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.40529255 eV
energy without entropy = -954.41827685 energy(sigma->0) = -954.40962065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4114740E+00 (-0.4109057E+00)
number of electron 560.0000071 magnetization
augmentation part 51.8972120 magnetization
Broyden mixing:
rms(total) = 0.81153E+01 rms(broyden)= 0.81098E+01
rms(prec ) = 0.84273E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -76260.40145293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.36366378
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01293600
eigenvalues EBANDS = -7121.32941969
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.81676657 eV
energy without entropy = -954.82970256 energy(sigma->0) = -954.82107857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080454E+03 (-0.4698276E+02)
number of electron 560.0000061 magnetization
augmentation part 42.2641266 magnetization
Broyden mixing:
rms(total) = 0.37505E+01 rms(broyden)= 0.37482E+01
rms(prec ) = 0.37837E+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 = 46153.47758988
-Hartree energ DENC = -77576.03729552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.12445862
PAW double counting = 45853.81475085 -45457.16974404
entropy T*S EENTRO = 0.01214666
eigenvalues EBANDS = -5757.71047652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.77139909 eV
energy without entropy = -846.78354575 energy(sigma->0) = -846.77544798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4900654E+00 (-0.1458537E+01)
number of electron 560.0000060 magnetization
augmentation part 41.5729741 magnetization
Broyden mixing:
rms(total) = 0.14559E+01 rms(broyden)= 0.14557E+01
rms(prec ) = 0.14846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.2770 1.2770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -77795.54555356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.26079951
PAW double counting = 65423.75150230 -65026.79720850
entropy T*S EENTRO = 0.01260222
eigenvalues EBANDS = -5549.15823652
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.28133368 eV
energy without entropy = -846.29393590 energy(sigma->0) = -846.28553442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.3727713E+00 (-0.9821160E-01)
number of electron 560.0000060 magnetization
augmentation part 41.7892289 magnetization
Broyden mixing:
rms(total) = 0.59538E+00 rms(broyden)= 0.59536E+00
rms(prec ) = 0.61395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5591
1.0857 1.0857 2.5057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -77903.05430307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.17380716
PAW double counting = 75333.17064922 -74936.25828695
entropy T*S EENTRO = 0.02253742
eigenvalues EBANDS = -5445.15772702
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.90856236 eV
energy without entropy = -845.93109978 energy(sigma->0) = -845.91607483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9951260E-01 (-0.4374751E-01)
number of electron 560.0000061 magnetization
augmentation part 41.7125424 magnetization
Broyden mixing:
rms(total) = 0.98479E-01 rms(broyden)= 0.98275E-01
rms(prec ) = 0.11578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.5067 1.3195 1.0280 1.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78043.83473540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12119582
PAW double counting = 83204.62881727 -82808.28114740
entropy T*S EENTRO = 0.06955806
eigenvalues EBANDS = -5309.70749899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80904976 eV
energy without entropy = -845.87860782 energy(sigma->0) = -845.83223578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.4912153E-02 (-0.9655828E-02)
number of electron 560.0000055 magnetization
augmentation part 41.6765404 magnetization
Broyden mixing:
rms(total) = 0.14560E+00 rms(broyden)= 0.14486E+00
rms(prec ) = 0.16579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2578
2.5062 1.4730 1.0347 1.0347 0.2406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78071.79172646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57632677
PAW double counting = 82766.26890513 -82369.88338269
entropy T*S EENTRO = 0.11406671
eigenvalues EBANDS = -5282.28308793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.80413761 eV
energy without entropy = -845.91820432 energy(sigma->0) = -845.84215985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.3008770E-01 (-0.4359804E-02)
number of electron 560.0000059 magnetization
augmentation part 41.6775850 magnetization
Broyden mixing:
rms(total) = 0.96353E-01 rms(broyden)= 0.96110E-01
rms(prec ) = 0.10737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1393
2.5244 1.5401 1.0328 1.0328 0.3528 0.3528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78075.91155637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65657894
PAW double counting = 82649.17855998 -82252.76379609
entropy T*S EENTRO = 0.12159655
eigenvalues EBANDS = -5278.25019380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77404991 eV
energy without entropy = -845.89564646 energy(sigma->0) = -845.81458210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3544596E-02 (-0.4288533E-02)
number of electron 560.0000058 magnetization
augmentation part 41.6782368 magnetization
Broyden mixing:
rms(total) = 0.68536E-01 rms(broyden)= 0.68303E-01
rms(prec ) = 0.84862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
2.5504 1.7628 1.0293 1.0293 0.5690 0.5690 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78083.86308629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73614314
PAW double counting = 82591.09676310 -82194.65537068
entropy T*S EENTRO = 0.12167827
eigenvalues EBANDS = -5270.40139374
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.77050532 eV
energy without entropy = -845.89218358 energy(sigma->0) = -845.81106474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3399
total energy-change (2. order) : 0.8267695E-02 (-0.3173603E-02)
number of electron 560.0000060 magnetization
augmentation part 41.6827449 magnetization
Broyden mixing:
rms(total) = 0.61985E-01 rms(broyden)= 0.61558E-01
rms(prec ) = 0.74885E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0398
2.5518 1.7471 1.0262 1.0262 0.6971 0.6971 0.2865 0.2865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78096.68076312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83928185
PAW double counting = 82445.31889371 -82048.81950656
entropy T*S EENTRO = 0.12587222
eigenvalues EBANDS = -5257.74077658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76223762 eV
energy without entropy = -845.88810985 energy(sigma->0) = -845.80419503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.3430358E-02 (-0.2518358E-02)
number of electron 560.0000060 magnetization
augmentation part 41.6838412 magnetization
Broyden mixing:
rms(total) = 0.26957E-01 rms(broyden)= 0.26474E-01
rms(prec ) = 0.40998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.6370 2.3874 1.0700 1.0700 0.7737 0.7116 0.7116 0.3293 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78101.40444419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86476069
PAW double counting = 82412.31765721 -82015.80680801
entropy T*S EENTRO = 0.12734521
eigenvalues EBANDS = -5253.05207904
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75880727 eV
energy without entropy = -845.88615248 energy(sigma->0) = -845.80125567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.3098677E-02 (-0.1289946E-02)
number of electron 560.0000060 magnetization
augmentation part 41.6871848 magnetization
Broyden mixing:
rms(total) = 0.42107E-01 rms(broyden)= 0.41799E-01
rms(prec ) = 0.54134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0512
2.5986 2.3946 1.0579 1.0579 0.9033 0.9033 0.5188 0.5188 0.3276 0.2308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78122.67025221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98894223
PAW double counting = 82219.54645229 -81822.96602168
entropy T*S EENTRO = 0.13533298
eigenvalues EBANDS = -5231.98492307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75570859 eV
energy without entropy = -845.89104157 energy(sigma->0) = -845.80081958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.1591107E-02 (-0.9062230E-03)
number of electron 560.0000060 magnetization
augmentation part 41.6862846 magnetization
Broyden mixing:
rms(total) = 0.20956E-01 rms(broyden)= 0.20860E-01
rms(prec ) = 0.28515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0773
2.5097 2.5097 1.2976 1.2976 1.0700 1.0700 0.5789 0.5789 0.3526 0.3526
0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78126.11387829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00486103
PAW double counting = 82219.80544706 -81823.22448269
entropy T*S EENTRO = 0.13542265
eigenvalues EBANDS = -5228.55624811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75411748 eV
energy without entropy = -845.88954013 energy(sigma->0) = -845.79925836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1204739E-02 (-0.2799032E-03)
number of electron 560.0000060 magnetization
augmentation part 41.6844582 magnetization
Broyden mixing:
rms(total) = 0.15089E-01 rms(broyden)= 0.14880E-01
rms(prec ) = 0.21034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1047
2.7351 2.5659 1.8250 1.1018 1.0209 1.0209 0.9011 0.5367 0.5367 0.4410
0.3364 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78135.32977446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.04421923
PAW double counting = 82230.25468462 -81833.66821903
entropy T*S EENTRO = 0.13601059
eigenvalues EBANDS = -5219.38700403
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75532222 eV
energy without entropy = -845.89133281 energy(sigma->0) = -845.80065908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2353970E-02 (-0.2121287E-03)
number of electron 560.0000060 magnetization
augmentation part 41.6852383 magnetization
Broyden mixing:
rms(total) = 0.75115E-02 rms(broyden)= 0.74539E-02
rms(prec ) = 0.11486E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
3.1146 2.6789 2.1369 1.0364 1.0364 1.0957 1.0510 1.0510 0.5393 0.5393
0.3906 0.3443 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78146.08791726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.07771279
PAW double counting = 82239.79087013 -81843.19231115
entropy T*S EENTRO = 0.13922079
eigenvalues EBANDS = -5208.68001236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.75767619 eV
energy without entropy = -845.89689698 energy(sigma->0) = -845.80408312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3563152E-02 (-0.1975886E-03)
number of electron 560.0000060 magnetization
augmentation part 41.6851716 magnetization
Broyden mixing:
rms(total) = 0.77645E-02 rms(broyden)= 0.77417E-02
rms(prec ) = 0.99717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
3.6378 2.5865 1.8926 1.2737 1.1566 1.1566 0.9144 0.9144 0.7662 0.5324
0.5324 0.3870 0.3451 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78153.85404667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.09635161
PAW double counting = 82252.22466772 -81855.62699923
entropy T*S EENTRO = 0.14019880
eigenvalues EBANDS = -5200.93617244
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76123934 eV
energy without entropy = -845.90143815 energy(sigma->0) = -845.80797228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1697919E-02 (-0.6917916E-04)
number of electron 560.0000060 magnetization
augmentation part 41.6850057 magnetization
Broyden mixing:
rms(total) = 0.84847E-02 rms(broyden)= 0.84340E-02
rms(prec ) = 0.10686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1810
3.7842 2.6552 2.2985 1.1069 1.1069 0.9697 0.9697 1.0566 0.9796 0.7551
0.5339 0.5339 0.3848 0.3455 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78157.30382791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10667066
PAW double counting = 82254.07529973 -81857.47638515
entropy T*S EENTRO = 0.14102578
eigenvalues EBANDS = -5197.50048125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76293726 eV
energy without entropy = -845.90396304 energy(sigma->0) = -845.80994586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1258770E-02 (-0.2447113E-04)
number of electron 560.0000060 magnetization
augmentation part 41.6846895 magnetization
Broyden mixing:
rms(total) = 0.34101E-02 rms(broyden)= 0.33595E-02
rms(prec ) = 0.46234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2450
4.3640 2.6663 2.4353 1.4496 1.4496 0.9757 0.9757 1.0627 1.0627 0.8338
0.5367 0.5367 0.6046 0.3858 0.3454 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78159.11984129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.10764692
PAW double counting = 82269.79112270 -81873.19471459
entropy T*S EENTRO = 0.14057668
eigenvalues EBANDS = -5195.68374732
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76419603 eV
energy without entropy = -845.90477271 energy(sigma->0) = -845.81105492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.1615587E-02 (-0.1904274E-04)
number of electron 560.0000060 magnetization
augmentation part 41.6844997 magnetization
Broyden mixing:
rms(total) = 0.22100E-02 rms(broyden)= 0.22034E-02
rms(prec ) = 0.29874E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
5.4452 2.7048 2.4332 1.5063 1.5063 0.9427 0.9427 1.0809 1.0809 0.9775
0.8047 0.5364 0.5364 0.5963 0.3856 0.3454 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78161.90698897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11287394
PAW double counting = 82279.24463549 -81882.64940065
entropy T*S EENTRO = 0.14083031
eigenvalues EBANDS = -5192.90252261
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76581162 eV
energy without entropy = -845.90664193 energy(sigma->0) = -845.81275505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2751
total energy-change (2. order) :-0.9683750E-03 (-0.7072752E-05)
number of electron 560.0000060 magnetization
augmentation part 41.6843201 magnetization
Broyden mixing:
rms(total) = 0.16370E-02 rms(broyden)= 0.16268E-02
rms(prec ) = 0.21481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
6.1632 2.8666 2.4614 1.5544 1.5544 1.3797 0.9661 0.9661 1.0076 1.0076
0.8880 0.8880 0.5361 0.5361 0.5704 0.3857 0.3454 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78163.53476412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11516215
PAW double counting = 82280.49630608 -81883.90256748
entropy T*S EENTRO = 0.14090115
eigenvalues EBANDS = -5191.27657863
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76677999 eV
energy without entropy = -845.90768114 energy(sigma->0) = -845.81374704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2733
total energy-change (2. order) :-0.4543442E-03 (-0.5944254E-05)
number of electron 560.0000060 magnetization
augmentation part 41.6841681 magnetization
Broyden mixing:
rms(total) = 0.17573E-02 rms(broyden)= 0.17428E-02
rms(prec ) = 0.20792E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
6.6605 2.8176 2.4141 1.8183 1.8183 1.3451 0.9637 0.9637 1.0309 1.0309
0.9312 0.7115 0.7115 0.5366 0.5366 0.5745 0.3856 0.3454 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.07012080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11477244
PAW double counting = 82281.18645925 -81884.59391395
entropy T*S EENTRO = 0.14077608
eigenvalues EBANDS = -5190.73996822
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76723434 eV
energy without entropy = -845.90801042 energy(sigma->0) = -845.81415970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2150788E-03 (-0.2292876E-05)
number of electron 560.0000060 magnetization
augmentation part 41.6842254 magnetization
Broyden mixing:
rms(total) = 0.86356E-03 rms(broyden)= 0.85605E-03
rms(prec ) = 0.99776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
6.9353 2.9531 2.3326 2.3326 1.3912 1.3912 1.0128 1.0128 0.9155 0.9155
1.0261 1.0261 0.8310 0.5362 0.5362 0.2344 0.3454 0.3857 0.5827 0.5490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.44344382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11503894
PAW double counting = 82279.19539079 -81882.60261174
entropy T*S EENTRO = 0.14090213
eigenvalues EBANDS = -5190.36748658
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76744942 eV
energy without entropy = -845.90835154 energy(sigma->0) = -845.81441679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1098687E-03 (-0.1044665E-05)
number of electron 560.0000060 magnetization
augmentation part 41.6842479 magnetization
Broyden mixing:
rms(total) = 0.64131E-03 rms(broyden)= 0.63978E-03
rms(prec ) = 0.75954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
7.0818 3.0040 2.5043 2.5043 1.2949 1.2949 1.0750 1.0750 1.1378 1.1378
1.0032 0.9145 0.9145 0.6984 0.6984 0.5362 0.5362 0.2344 0.3454 0.3857
0.5471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.54573584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11470156
PAW double counting = 82278.90537586 -81882.31271765
entropy T*S EENTRO = 0.14086297
eigenvalues EBANDS = -5190.26480706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76755929 eV
energy without entropy = -845.90842226 energy(sigma->0) = -845.81451361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6292960E-04 (-0.6112965E-06)
number of electron 560.0000060 magnetization
augmentation part 41.6843272 magnetization
Broyden mixing:
rms(total) = 0.68693E-03 rms(broyden)= 0.68528E-03
rms(prec ) = 0.83813E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
7.6358 3.5076 2.7166 2.2273 2.2273 1.2312 1.2312 1.1188 1.1188 1.0594
1.0594 0.8814 0.8814 0.8289 0.8289 0.5362 0.5362 0.2344 0.3454 0.3857
0.6075 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.57744050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11463294
PAW double counting = 82278.69144498 -81882.09858381
entropy T*S EENTRO = 0.14079879
eigenvalues EBANDS = -5190.23323548
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76762221 eV
energy without entropy = -845.90842100 energy(sigma->0) = -845.81455514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4602035E-04 (-0.3768705E-06)
number of electron 560.0000060 magnetization
augmentation part 41.6842920 magnetization
Broyden mixing:
rms(total) = 0.17498E-03 rms(broyden)= 0.16752E-03
rms(prec ) = 0.21285E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4669
7.8669 3.8873 2.6621 2.3292 2.3292 1.2037 1.2037 1.2609 1.2609 0.8925
0.8925 1.0422 1.0422 0.9533 0.8544 0.8544 0.5362 0.5362 0.2344 0.3454
0.3857 0.6134 0.5514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.57650901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11483193
PAW double counting = 82279.07640295 -81882.48370725
entropy T*S EENTRO = 0.14070148
eigenvalues EBANDS = -5190.23414920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76766824 eV
energy without entropy = -845.90836971 energy(sigma->0) = -845.81456873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1223469E-04 (-0.2291893E-06)
number of electron 560.0000060 magnetization
augmentation part 41.6842734 magnetization
Broyden mixing:
rms(total) = 0.14890E-03 rms(broyden)= 0.14747E-03
rms(prec ) = 0.16871E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4491
7.9267 4.0206 2.7550 2.3027 2.2175 1.4015 1.4015 1.1758 1.1758 1.0556
1.0556 0.8851 0.8851 0.9356 0.9356 0.7287 0.7287 0.5362 0.5362 0.2344
0.3454 0.3857 0.5995 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.57694142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11488877
PAW double counting = 82279.06395534 -81882.47121956
entropy T*S EENTRO = 0.14067853
eigenvalues EBANDS = -5190.23380300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76768047 eV
energy without entropy = -845.90835900 energy(sigma->0) = -845.81457331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3737303E-05 (-0.5840387E-07)
number of electron 560.0000060 magnetization
augmentation part 41.6842734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46153.47758988
-Hartree energ DENC = -78164.56502054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.11491511
PAW double counting = 82278.98352471 -81882.39073661
entropy T*S EENTRO = 0.14066522
eigenvalues EBANDS = -5190.24579296
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76768421 eV
energy without entropy = -845.90834942 energy(sigma->0) = -845.81457261
--------------------------------------------------------------------------------------------------------
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 -90.0803 2 -90.0873 3 -90.0666 4 -89.8648 5 -89.9041
6 -90.0625 7 -90.2141 8 -89.9822 9 -90.0270 10 -89.8410
11 -89.8652 12 -90.2343 13 -90.0599 14 -90.1144 15 -90.2198
16 -90.0436 17 -91.0207 18 -89.8686 19 -90.1919 20 -90.0239
21 -90.2908 22 -89.9993 23 -89.9472 24 -90.4690 25 -89.8700
26 -90.3591 27 -90.0342 28 -91.0663 29 -90.6334 30 -90.4464
31 -90.6152 32 -75.4160 33 -76.1050 34 -75.9538 35 -75.9781
36 -76.4131 37 -75.9109 38 -75.9420 39 -75.6443 40 -75.9354
41 -76.0925 42 -75.9565 43 -75.6464 44 -75.9541 45 -76.2297
46 -75.9258 47 -76.6007 48 -75.3953 49 -75.8494 50 -75.9026
51 -75.9017 52 -76.4018 53 -76.0003 54 -75.9660 55 -76.0844
56 -75.9409 57 -76.1186 58 -75.9520 59 -76.1588 60 -75.8874
61 -75.8396 62 -76.4031 63 -75.4045 64 -76.2845 65 -75.9089
66 -76.7619 67 -76.4453 68 -76.2029 69 -75.8941 70 -76.4345
71 -75.9503 72 -76.1863 73 -75.9450 74 -76.3587 75 -76.0060
76 -76.5643 77 -76.0530 78 -76.1877 79 -75.3993 80 -75.8783
81 -75.8784 82 -76.3700 83 -76.4509 84 -75.9972 85 -75.9348
86 -76.7795 87 -75.9575 88 -76.3452 89 -75.9554 90 -76.2858
91 -75.9139 92 -75.8055 93 -75.9391 94 -75.8607 95 -76.1646
96 -76.3248 97 -76.1693 98 -76.2192 99 -75.7595 100 -75.7500
101 -77.0099 102 -38.8979 103 -40.6444 104 -38.9095 105 -40.6280
106 -38.8807 107 -40.6708 108 -38.8963 109 -40.6793 110 -40.2705
111 -40.2427 112 -40.4629 113 -40.1046 114 -39.8986 115 -40.0989
116 -40.6527 117 -39.7326
E-fermi : -2.2474 XC(G=0): -6.1289 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8399 2.00000
3 -21.6735 2.00000
4 -21.6424 2.00000
5 -21.4994 2.00000
6 -21.4713 2.00000
7 -21.3863 2.00000
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244 -3.2689 2.00000
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250 -3.1252 2.00000
251 -3.1056 2.00000
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254 -3.0695 2.00000
255 -3.0300 2.00000
256 -2.9951 2.00000
257 -2.9536 2.00001
258 -2.9499 2.00001
259 -2.9189 2.00002
260 -2.9171 2.00002
261 -2.8989 2.00004
262 -2.8904 2.00005
263 -2.8567 2.00014
264 -2.8464 2.00019
265 -2.8228 2.00037
266 -2.8190 2.00040
267 -2.7496 2.00220
268 -2.7014 2.00608
269 -2.6771 2.00961
270 -2.6328 2.02010
271 -2.6146 2.02615
272 -2.5530 2.05276
273 -2.5014 2.07033
274 -2.4880 2.07077
275 -2.4545 2.05691
276 -2.4459 2.04873
277 -2.4037 1.97030
278 -2.3920 1.93531
279 -2.3441 1.72179
280 -2.3397 1.69645
281 2.6320 -0.00000
282 3.1542 0.00000
283 3.5964 0.00000
284 3.9560 0.00000
285 4.4099 0.00000
286 4.4377 0.00000
287 4.4910 0.00000
288 4.5733 0.00000
289 4.6491 0.00000
290 4.8153 0.00000
291 4.9606 0.00000
292 5.0204 0.00000
293 5.1466 0.00000
294 5.2410 0.00000
295 5.3243 0.00000
296 5.3594 0.00000
297 5.4114 0.00000
298 5.4732 0.00000
299 5.5424 0.00000
300 5.5568 0.00000
301 5.5920 0.00000
302 5.6622 0.00000
303 5.7712 0.00000
304 5.8399 0.00000
305 5.8717 0.00000
306 5.8780 0.00000
307 5.9704 0.00000
308 6.0040 0.00000
309 6.0845 0.00000
310 6.1435 0.00000
311 6.2583 0.00000
312 6.2712 0.00000
313 6.3293 0.00000
314 6.3829 0.00000
315 6.4062 0.00000
316 6.4668 0.00000
317 6.4886 0.00000
318 6.5039 0.00000
319 6.5363 0.00000
320 6.5594 0.00000
321 6.6118 0.00000
322 6.6397 0.00000
323 6.6594 0.00000
324 6.6686 0.00000
325 6.6927 0.00000
326 6.7437 0.00000
327 6.8104 0.00000
328 6.8176 0.00000
329 6.8280 0.00000
330 6.8882 0.00000
331 6.9050 0.00000
332 6.9450 0.00000
333 6.9642 0.00000
334 6.9986 0.00000
335 7.0414 0.00000
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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 57657.43717 57473.97877-68978.12691 -19.01513 360.50616 -103.99843
Hartree 67714.78228 67270.95305-56821.14155 28.30103 385.77337 -52.26763
E(xc) -2611.00234 -2609.51021 -2610.70941 0.75910 -0.16888 -0.40537
Local ************************117896.94656 12.43946 -761.68463 124.60117
n-local -802.57656 -795.96373 -782.26324 -10.51085 -3.59460 0.89948
augment 336.21456 331.52776 329.88491 -0.12327 1.38176 1.91159
Kinetic 10544.84049 10469.17467 10438.72177 -3.09639 20.57226 29.14079
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.7926241 -24.6273782 -43.0906759 8.7539423 2.7854447 -0.1184066
in kB -11.3745054 -17.7376632 -31.0356989 6.3049537 2.0061932 -0.0852814
external PRESSURE = -20.0492892 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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0.598E+02 0.130E+02 -.404E+03 -.714E+02 -.114E+02 0.420E+03 0.116E+02 -.164E+01 -.166E+02 -.791E-04 0.318E-03 -.766E-03
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0.600E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.161E+02 0.109E+02 0.119E+02 -.398E-03 -.207E-03 -.204E-03
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0.737E+01 0.621E+02 -.128E+03 -.117E+02 -.781E+02 0.113E+03 0.542E+01 0.157E+02 0.124E+02 -.978E-03 -.572E-03 -.744E-03
0.546E+01 -.823E+02 0.643E+03 -.827E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.509E+01 -.460E-03 -.468E-03 -.236E-04
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-.313E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.530E+01 0.152E+02 -.118E+02 -.683E-03 0.424E-04 -.788E-03
0.100E+02 0.208E+03 -.909E+03 -.163E+02 -.230E+03 0.925E+03 0.613E+01 0.224E+02 -.160E+02 0.329E-03 0.659E-04 -.370E-04
-.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.336E+01 -.163E+02 0.900E+01 0.222E-03 -.296E-03 -.923E-03
0.735E+02 0.129E+03 -.998E+03 -.855E+02 -.132E+03 0.103E+04 0.120E+02 0.322E+01 -.298E+02 0.103E-03 0.186E-03 0.717E-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 -.158E-03 -.406E-03 0.112E-02
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0.623E+02 0.447E+02 0.564E+03 -.781E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.333E-03 0.374E-03 -.368E-03
-.240E+02 0.489E+01 -.492E+03 0.262E+02 -.203E+02 0.481E+03 -.212E+01 0.155E+02 0.107E+02 -.268E-03 0.232E-03 -.354E-03
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0.449E+01 0.490E+02 0.702E+03 -.456E+01 -.641E+02 -.706E+03 0.164E+00 0.151E+02 0.362E+01 0.274E-03 0.550E-03 -.241E-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 -.670E-03 0.546E-03 -.697E-03
0.113E+01 -.921E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.368E-03 0.432E-03 0.922E-04
0.243E+02 0.160E+02 -.389E+03 -.345E+02 -.969E+01 0.401E+03 0.102E+02 -.630E+01 -.120E+02 -.299E-04 0.275E-03 -.944E-03
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0.255E+02 -.979E+02 -.630E+03 -.400E+02 0.956E+02 0.610E+03 0.146E+02 0.216E+01 0.200E+02 0.453E-03 -.123E-03 0.311E-04
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0.926E+02 -.161E+03 -.803E+03 -.951E+02 0.169E+03 0.815E+03 0.265E+01 -.833E+01 -.110E+02 -.346E-04 -.102E-03 0.681E-03
0.175E+02 0.112E+03 -.931E+03 -.192E+02 -.116E+03 0.946E+03 0.180E+01 0.368E+01 -.157E+02 0.103E-03 -.357E-03 0.801E-03
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0.979E+02 -.157E+03 -.718E+03 -.106E+03 0.182E+03 0.695E+03 0.848E+01 -.251E+02 0.235E+02 -.391E-03 0.465E-04 0.430E-03
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0.159E+03 -.670E+02 -.866E+03 -.177E+03 0.366E+02 0.867E+03 0.171E+02 0.306E+02 -.109E+01 -.462E-03 -.718E-03 0.107E-02
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-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.380E-04 -.114E-03 0.731E-04
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.691E-04 0.945E-04 0.103E-03
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.600E-04 -.112E-03 0.848E-04
-.410E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.184E-04 -.740E-04 0.134E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.954E-04 -.203E-03 0.147E-03
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.592E-05 0.797E-04 0.161E-03
-.325E+02 0.415E+02 -.288E+02 0.381E+02 -.448E+02 0.244E+02 -.560E+01 0.329E+01 0.434E+01 0.137E-03 -.746E-04 -.168E-03
0.465E+02 0.549E+02 -.957E+02 -.524E+02 -.596E+02 0.923E+02 0.585E+01 0.466E+01 0.334E+01 -.780E-04 0.363E-04 0.122E-04
0.473E+02 -.764E+02 -.144E+03 -.522E+02 0.830E+02 0.144E+03 0.499E+01 -.652E+01 0.660E+00 0.793E-04 -.446E-04 0.989E-05
-.239E+02 0.754E+02 -.161E+03 0.264E+02 -.832E+02 0.161E+03 -.241E+01 0.777E+01 -.385E+00 -.653E-04 0.576E-04 0.176E-03
0.368E+02 -.288E+01 -.194E+03 -.415E+02 0.131E+00 0.200E+03 0.491E+01 0.267E+01 -.606E+01 -.571E-04 -.412E-04 0.108E-03
-.941E+02 -.175E+02 -.146E+03 0.103E+03 0.195E+02 0.146E+03 -.829E+01 -.196E+01 0.421E+00 0.109E-03 -.887E-04 0.129E-03
-.272E+02 -.501E+02 -.179E+03 0.313E+02 0.530E+02 0.185E+03 -.432E+01 -.285E+01 -.616E+01 -.680E-04 -.970E-04 0.132E-03
0.467E+02 -.766E+02 -.113E+03 -.489E+02 0.796E+02 0.110E+03 0.212E+01 -.316E+01 0.459E+01 -.441E-04 -.582E-04 0.143E-03
-----------------------------------------------------------------------------------------------
-.113E+03 -.873E+02 0.771E+02 -.220E-12 0.213E-12 0.139E-11 0.113E+03 0.873E+02 -.770E+02 -.336E-04 -.216E-02 -.279E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.021393 0.072487 -0.003736
3.61639 1.20186 7.19583 -0.071210 -0.050021 -0.001978
2.95025 0.85830 14.26635 -0.048116 0.002137 -0.066076
0.95336 3.86737 3.50655 -0.033325 0.002667 0.087532
0.88511 3.71588 10.83686 -0.164373 0.406647 -0.718056
3.39957 3.60760 5.35624 0.011382 0.011286 0.050755
3.34562 3.37970 12.56483 0.035629 0.002190 -0.023392
1.23036 6.14443 8.94875 -0.071301 -0.157195 0.116092
3.67381 6.07690 7.18436 -0.009873 0.007922 0.112350
3.23773 5.75012 14.46586 -0.075108 0.118181 -0.082411
1.08088 8.72505 3.43409 0.003716 -0.008691 0.087987
0.83505 8.52989 10.86021 0.387537 -0.188806 -0.047655
3.47900 8.48857 5.35309 -0.000462 -0.051297 0.081224
3.35198 8.17592 12.63312 0.020151 -0.101866 -0.000140
6.06295 1.68164 9.06016 0.068171 -0.075696 -0.256736
8.44711 0.95776 7.22042 0.087817 -0.006374 -0.044742
7.91148 1.20098 14.45933 -0.056151 0.024680 0.040787
5.78885 3.58967 3.47989 0.010699 0.010066 0.062115
5.82152 4.13223 10.79981 -0.234355 0.872530 -0.297806
8.22723 3.38064 5.37634 0.033043 0.018469 0.087794
8.14441 3.44462 12.55822 0.074553 0.012066 -0.044259
6.13485 6.60862 9.02305 -0.033036 -0.081377 0.074104
8.50944 5.88563 7.14719 0.040807 0.034843 0.081079
7.94308 6.40127 15.26745 -0.072770 0.030468 0.105353
5.86005 8.46696 3.45793 0.006617 0.019070 0.084774
5.72428 9.00627 10.85230 0.371841 -0.676494 0.509418
8.32562 8.27961 5.30484 0.009075 -0.020043 0.102635
8.17306 8.34360 12.76705 0.025689 -0.017398 -0.012301
9.39720 3.77214 15.24712 0.042308 0.088282 -0.040645
5.25600 2.16328 15.23477 0.028203 0.010388 -0.001612
5.53173 5.02065 16.55727 -0.381940 0.072958 -0.354077
0.67119 0.16173 2.42132 -0.006084 -0.014081 -0.035578
0.76780 0.29346 10.27278 -0.105559 -0.020576 -0.006414
2.91128 2.35946 6.28834 0.000550 0.031839 -0.010818
2.94171 1.82158 12.94273 -0.051100 -0.033547 -0.158618
1.47831 2.63152 2.52086 0.013446 0.004489 -0.043691
1.49556 2.70844 9.72226 -0.029641 -0.130199 -0.038429
4.04844 4.78404 6.27610 0.015062 -0.106214 -0.058729
3.48189 4.24505 13.93439 -0.080118 0.150823 0.047566
4.50654 3.02370 4.31286 0.056910 -0.024727 -0.042214
4.34341 3.66693 11.26079 -0.460824 -0.675767 1.148771
2.14386 4.25717 4.55451 -0.071887 0.019496 -0.047814
1.91024 3.96415 12.03197 0.001372 -0.042067 0.057631
2.57870 0.69806 8.34730 0.035928 -0.002397 -0.020780
1.47134 0.69849 14.92180 -0.162287 0.015462 0.095703
0.11021 1.42344 7.87481 -0.027766 0.021224 -0.019379
8.73036 2.25428 15.42783 0.030294 -0.021430 0.046003
0.46855 5.08377 2.57039 0.013191 -0.003439 -0.020686
0.66453 5.14960 10.10374 -0.269601 0.134754 -0.383137
2.97805 7.24526 6.28421 -0.020462 0.083421 -0.064094
3.71853 6.71548 13.22423 -0.007708 -0.120814 0.037172
1.58928 7.44464 2.49881 0.009486 -0.013481 -0.037007
1.37728 7.59736 9.65529 -0.047358 0.114114 0.039406
4.08337 9.68223 6.28579 0.018305 -0.055768 -0.031959
3.65091 9.20533 13.85662 0.077160 -0.124042 -0.074614
4.61780 7.90053 4.34818 0.053061 0.008027 -0.037538
4.25961 8.49336 11.33067 0.240506 0.067011 -0.165266
2.24916 9.12422 4.50229 -0.065431 0.024731 -0.047726
1.80320 8.40829 12.17114 -0.012681 -0.015388 0.027244
2.67365 5.63953 8.39714 0.046092 0.019692 -0.060132
0.25361 6.27231 7.66067 -0.002053 0.046896 -0.064116
8.98467 5.23956 15.91305 -0.018847 0.114063 0.058645
5.41072 9.63904 2.44869 0.023487 -0.016095 -0.030366
5.58200 0.79556 10.34351 0.070961 -0.056087 0.273679
7.93904 1.91280 6.00913 -0.028369 0.056378 -0.018009
7.63716 1.95639 13.02943 -0.019506 0.079907 -0.017179
6.31234 2.32119 2.53686 -0.011022 -0.006516 -0.033778
6.39338 3.17739 9.61049 0.066018 -0.048094 0.213642
8.53974 4.34863 6.64330 -0.020477 -0.110318 -0.087447
8.97266 4.18204 13.72614 -0.010097 -0.033170 -0.024953
9.47558 3.22251 4.35528 0.089962 -0.019457 -0.076216
9.19630 3.19497 11.41241 1.109954 -0.316842 -1.724515
6.95325 3.96298 4.55802 -0.068487 0.017620 -0.049013
6.85791 4.25222 12.05034 -0.005348 0.020214 0.036508
7.36775 0.96360 8.43014 -0.112207 0.029919 0.086631
6.49310 1.02618 15.28074 -0.119019 0.046645 0.010331
4.92637 1.82554 7.91693 0.055442 0.018374 0.072953
3.82649 1.44358 15.51797 0.051485 0.067871 0.032653
5.37401 4.77851 2.47698 0.012228 0.009676 -0.046864
5.70209 5.65574 10.26315 -0.206540 0.029448 -0.304684
8.02405 6.79255 5.89061 -0.025002 0.078017 -0.064371
8.13263 6.99893 13.72433 0.047821 0.034724 0.091876
6.35244 7.18407 2.51896 0.015540 0.002706 -0.034719
6.29235 8.10836 9.62738 -0.018875 0.133606 -0.032972
8.64195 9.21814 6.59683 -0.000146 -0.061922 -0.049235
8.61358 9.54231 13.92130 -0.028692 -0.063664 0.024160
9.57290 8.14634 4.28435 0.097504 -0.007518 -0.073370
9.10077 8.08767 11.38626 -0.786929 0.384747 1.830496
7.05564 8.87635 4.48975 -0.086054 0.047529 -0.073477
6.73348 8.83754 12.16335 -0.030794 0.023186 0.025461
7.53745 6.07474 8.42896 -0.026809 -0.009186 -0.004686
6.48708 5.69299 15.35457 0.131265 -0.097312 0.103738
5.04257 6.65376 7.83014 -0.016923 0.020854 -0.065311
4.11946 5.78484 15.84540 0.173508 0.141113 0.053743
5.35004 3.41211 16.24213 0.167986 -0.075002 0.088067
5.27001 2.63570 13.64846 -0.002256 -0.107974 0.038402
8.09421 7.60353 16.38624 0.033230 -0.031230 -0.098836
1.17727 3.56942 15.76668 0.016832 0.013160 0.009073
1.72933 6.30935 14.76708 0.068017 0.060827 -0.016551
6.50050 4.94423 17.92275 0.323014 0.136085 0.052223
4.32973 5.76227 18.07439 -0.434612 0.126553 -0.478253
0.97890 1.10553 2.51757 -0.000917 -0.005853 0.006027
1.91994 2.91559 1.70414 0.005885 -0.011183 0.020500
0.90863 5.97807 2.57133 -0.003087 -0.012363 0.011315
2.02044 7.69333 1.66475 -0.000574 -0.010640 0.037844
5.74587 0.83143 2.53578 0.000679 -0.016564 -0.011718
6.68857 2.58671 1.68167 -0.000037 -0.005038 0.025356
5.74850 5.70069 2.54215 0.004887 -0.011160 0.008230
6.74205 7.43679 1.66582 0.007584 -0.014594 0.033645
5.98593 2.20937 13.12609 -0.002246 -0.014718 -0.024998
0.78746 0.14378 14.50135 -0.060585 -0.037380 -0.031158
7.49304 8.36144 16.28017 0.080240 -0.009393 0.004439
1.44605 2.62808 15.79925 0.014476 -0.002316 -0.009612
1.16866 5.97491 15.48937 0.194403 -0.080410 0.070381
7.43474 5.16793 17.84492 0.468900 0.004472 -0.209547
4.85564 6.14789 18.81208 -0.227621 0.079234 -0.651647
4.00083 6.33946 17.26590 -0.133856 -0.205046 1.304333
-----------------------------------------------------------------------------------
total drift: 0.087593 0.077427 0.044918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.7676842073 eV
energy without entropy= -845.9083494237 energy(sigma->0) = -845.81457261
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.996 0.513 2.141
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.154
6 0.619 0.975 0.509 2.103
7 0.607 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.974 0.499 2.096
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.115
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 0.476 2.048
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 1.032 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 0.938 0.461 2.018
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.980 0.519 2.116
28 0.600 0.892 0.432 1.924
29 0.624 0.961 0.478 2.063
30 0.624 0.970 0.491 2.085
31 0.592 0.877 0.432 1.901
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.977 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.236 3.009 0.006 4.251
40 1.235 2.990 0.006 4.230
41 1.234 2.980 0.005 4.219
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 2.974 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 2.988 0.006 4.229
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.990 0.007 4.238
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 2.949 0.006 4.196
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.991 0.007 4.240
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.996 0.007 4.245
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.244 2.974 0.008 4.226
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 2.967 0.004 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 2.973 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.236 2.971 0.005 4.213
95 1.229 2.998 0.005 4.231
96 1.246 2.979 0.010 4.236
97 1.244 2.949 0.011 4.204
98 1.246 2.957 0.011 4.214
99 1.240 2.965 0.010 4.215
100 1.248 2.952 0.011 4.211
101 1.249 2.937 0.012 4.198
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 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.157
115 0.156 0.006 0.000 0.162
116 0.149 0.005 0.000 0.155
117 0.127 0.005 0.000 0.133
--------------------------------------------------
tot 108.07 239.25 16.08 363.40
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): 1006.206
User time (sec): 797.286
System time (sec): 208.921
Elapsed time (sec): 1007.114
Maximum memory used (kb): 953692.
Average memory used (kb): N/A
Minor page faults: 333371
Major page faults: 0
Voluntary context switches: 25160