iterations/neb0_image05_iter79_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 2025.07.02 03:14:15
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 0.301 0.088 0.608- 55 1.63 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 0.345 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 0.335 0.591 0.616- 39 1.61 94 1.63 99 1.63 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 0.343 0.838 0.539- 51 1.61 57 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 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 0.837 0.355 0.536- 72 1.57 70 1.60 74 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 0.819 0.660 0.652- 92 1.62 97 1.65 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.858 0.545- 90 1.64 82 1.65 88 1.69 86 1.72
29 0.965 0.389 0.651- 98 1.62 70 1.64 62 1.67 47 1.67
30 0.537 0.226 0.651- 95 1.61 78 1.62 96 1.66 76 1.68
31 0.568 0.520 0.705- 95 1.66 92 1.68 100 1.70 94 1.72 101 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 0.300 0.185 0.551- 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 0.352 0.434 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 0.406 0.514- 5 1.59 7 1.64
44 0.265 0.072 0.356- 1 1.63 2 1.63
45 0.149 0.070 0.637- 111 0.97 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.659- 17 1.65 29 1.67
48 0.048 0.522 0.110- 104 1.00 4 1.61
49 0.068 0.528 0.431- 5 1.63 8 1.63
50 0.306 0.744 0.268- 9 1.63 13 1.63
51 0.381 0.687 0.562- 14 1.61 10 1.64
52 0.163 0.764 0.107- 105 0.97 11 1.67
53 0.141 0.780 0.412- 12 1.62 8 1.62
54 0.419 0.994 0.268- 2 1.63 13 1.63
55 0.374 0.943 0.592- 14 1.63 3 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 0.184 0.862 0.520- 14 1.63 12 1.63
60 0.274 0.579 0.358- 8 1.63 9 1.63
61 0.026 0.644 0.327- 23 1.62 8 1.62
62 0.924 0.539 0.680- 29 1.67 24 1.69
63 0.555 0.989 0.105- 106 1.00 25 1.61
64 0.573 0.082 0.442- 26 1.62 15 1.63
65 0.815 0.196 0.256- 16 1.62 20 1.62
66 0.782 0.203 0.557- 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 0.430 0.586- 21 1.60 29 1.64
71 0.972 0.331 0.186- 20 1.62 4 1.62
72 0.944 0.328 0.487- 21 1.57 5 1.63
73 0.714 0.407 0.195- 20 1.62 18 1.63
74 0.704 0.438 0.514- 21 1.61 19 1.63
75 0.756 0.099 0.360- 15 1.62 16 1.62
76 0.664 0.109 0.653- 17 1.65 30 1.68
77 0.506 0.187 0.338- 15 1.62 2 1.62
78 0.389 0.152 0.662- 30 1.62 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 0.836 0.720 0.586- 28 1.65 24 1.66
83 0.652 0.737 0.108- 109 0.97 25 1.66
84 0.646 0.832 0.411- 26 1.62 22 1.62
85 0.887 0.946 0.282- 16 1.62 27 1.63
86 0.880 0.980 0.595- 17 1.66 28 1.72
87 0.982 0.836 0.183- 27 1.62 11 1.62
88 0.934 0.830 0.486- 12 1.63 28 1.69
89 0.724 0.911 0.192- 27 1.62 25 1.63
90 0.690 0.907 0.519- 28 1.64 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.582 0.653- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.429 0.599 0.674- 10 1.63 31 1.72
95 0.551 0.352 0.695- 30 1.61 31 1.66
96 0.538 0.272 0.583- 110 0.98 30 1.66
97 0.836 0.783 0.700- 112 0.97 24 1.65
98 0.121 0.369 0.673- 113 0.98 29 1.62
99 0.183 0.650 0.632- 114 0.97 10 1.63
100 0.675 0.530 0.762- 115 0.97 31 1.70
101 0.441 0.576 0.772- 116 0.97 117 0.99 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 0.611 0.228 0.561- 96 0.98
111 0.078 0.015 0.619- 45 0.97
112 0.775 0.862 0.695- 97 0.97
113 0.149 0.272 0.674- 98 0.98
114 0.131 0.610 0.663- 99 0.97
115 0.772 0.527 0.752- 100 0.97
116 0.504 0.623 0.797- 101 0.97
117 0.380 0.639 0.750- 101 0.99
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
0.301171140 0.087901360 0.608204200
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342779510 0.345130480 0.536089670
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.335243090 0.590779700 0.616121600
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343423520 0.838378900 0.538809950
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809577770 0.125433710 0.618047120
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836579720 0.355005650 0.536132230
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818704990 0.659916350 0.652212080
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838482280 0.857574580 0.545005450
0.964809120 0.388662170 0.650968210
0.536808050 0.225514750 0.651107640
0.568419900 0.520175810 0.704943780
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300383370 0.184575890 0.550813660
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352110430 0.434262270 0.594958210
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195730670 0.405809550 0.513631610
0.264636230 0.071637870 0.356300840
0.149033700 0.070474320 0.636540250
0.011309780 0.146078830 0.336132900
0.896209960 0.232467720 0.659048580
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380735180 0.687109270 0.561955090
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373879710 0.942638260 0.591652600
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184345930 0.862289700 0.519588610
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923916540 0.539364510 0.680431400
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782254540 0.203376050 0.557001230
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921191840 0.430462750 0.585819740
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703791650 0.437500860 0.514322550
0.756106810 0.098888730 0.359836870
0.663901710 0.109287960 0.653267060
0.505562790 0.187344010 0.337930610
0.389215240 0.152121240 0.661608480
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.836011130 0.720199760 0.586151280
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880325950 0.980092850 0.595193850
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690398420 0.906715140 0.519225440
0.773522520 0.623413830 0.359786520
0.671377750 0.581995850 0.653353470
0.517488120 0.682834440 0.334225970
0.429362230 0.599115270 0.673541410
0.550743220 0.351873980 0.695294010
0.537890040 0.271618650 0.582804990
0.835516000 0.783380390 0.699642110
0.120928720 0.368530770 0.673383860
0.182866600 0.649843620 0.631923340
0.674737200 0.530119430 0.762347540
0.440527780 0.576299880 0.771579280
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
0.611480370 0.227740400 0.561046070
0.077984750 0.014785150 0.618994390
0.774843180 0.861739950 0.695361320
0.149450470 0.272061550 0.673788980
0.130770520 0.609729770 0.662992100
0.771626620 0.527496990 0.752420000
0.503942930 0.622630390 0.797231250
0.380094330 0.639128660 0.750189070
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
0.30117114 0.08790136 0.60820420
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34277951 0.34513048 0.53608967
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33524309 0.59077970 0.61612160
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34342352 0.83837890 0.53880995
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80957777 0.12543371 0.61804712
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83657972 0.35500565 0.53613223
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81870499 0.65991635 0.65221208
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83848228 0.85757458 0.54500545
0.96480912 0.38866217 0.65096821
0.53680805 0.22551475 0.65110764
0.56841990 0.52017581 0.70494378
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30038337 0.18457589 0.55081366
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35211043 0.43426227 0.59495821
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19573067 0.40580955 0.51363161
0.26463623 0.07163787 0.35630084
0.14903370 0.07047432 0.63654025
0.01130978 0.14607883 0.33613290
0.89620996 0.23246772 0.65904858
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38073518 0.68710927 0.56195509
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37387971 0.94263826 0.59165260
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18434593 0.86228970 0.51958861
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92391654 0.53936451 0.68043140
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78225454 0.20337605 0.55700123
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92119184 0.43046275 0.58581974
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70379165 0.43750086 0.51432255
0.75610681 0.09888873 0.35983687
0.66390171 0.10928796 0.65326706
0.50556279 0.18734401 0.33793061
0.38921524 0.15212124 0.66160848
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83601113 0.72019976 0.58615128
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88032595 0.98009285 0.59519385
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69039842 0.90671514 0.51922544
0.77352252 0.62341383 0.35978652
0.67137775 0.58199585 0.65335347
0.51748812 0.68283444 0.33422597
0.42936223 0.59911527 0.67354141
0.55074322 0.35187398 0.69529401
0.53789004 0.27161865 0.58280499
0.83551600 0.78338039 0.69964211
0.12092872 0.36853077 0.67338386
0.18286660 0.64984362 0.63192334
0.67473720 0.53011943 0.76234754
0.44052778 0.57629988 0.77157928
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
0.61148037 0.22774040 0.56104607
0.07798475 0.01478515 0.61899439
0.77484318 0.86173995 0.69536132
0.14945047 0.27206155 0.67378898
0.13077052 0.60972977 0.66299210
0.77162662 0.52749699 0.75242000
0.50394293 0.62263039 0.79723125
0.38009433 0.63912866 0.75018907
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93470796 0.85653898 14.24881337
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34015323 3.36306184 12.55933724
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26671595 5.75674645 14.43429969
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34642867 8.16943228 12.62306709
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88878486 1.22226621 14.47941015
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.15190050 3.45928866 12.56033432
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97772341 6.43043609 15.27981590
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17043965 8.35648113 12.76821328
9.40140880 3.78724856 15.25067491
5.23082942 2.19748789 15.25394144
5.53886540 5.06875955 16.51519730
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92703168 1.79856654 12.90428617
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43107671 4.23159052 13.93849056
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90726228 3.95433811 12.03319700
2.57870011 0.69806233 8.34730206
1.45223206 0.68672433 14.91266128
0.11020612 1.42343886 7.87481402
8.73295664 2.26523985 15.43997924
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.71000543 6.69541260 13.16530402
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64320354 9.18536885 13.86104778
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79632573 8.40242677 12.17275569
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00293842 5.25574038 15.94092910
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62253856 1.98176131 13.04924658
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97638807 4.19456678 13.72439741
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85797105 4.26314838 12.04938412
7.36774671 0.96360343 8.43014304
6.46927071 1.06493685 15.30453164
4.92636561 1.82553998 7.91693019
3.79263785 1.48231804 15.49995175
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14635997 7.01785693 13.73216462
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57817776 9.55033836 13.94401106
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72746313 8.83532247 12.16424746
7.53745096 6.07474385 8.42896346
6.54211964 5.67115380 15.30655602
5.04256984 6.65375729 7.83013907
4.18384297 5.83797091 15.77951262
5.36661817 3.42877266 16.28912557
5.24137267 2.64673904 13.65376881
8.14153527 7.63350920 16.39099147
1.17836814 3.59108175 15.77582159
1.78191067 6.33228418 14.80449779
6.57485519 5.16565336 17.86003422
4.29264366 5.61565045 18.07631247
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
5.95846040 2.21917533 13.14400779
0.75990836 0.14407123 14.50160249
7.55031990 8.39706983 16.29070249
1.45629320 2.65105480 15.78531261
1.27426979 5.94140199 15.53236676
7.51897671 5.14009947 17.62745499
4.91058117 6.06710976 18.67727861
3.70376078 6.22787418 17.57518947
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227448E+04 (-0.2387681E+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 = 46196.17124138
-Hartree energ DENC = -76303.89956036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01331790
eigenvalues EBANDS = -1938.15799673
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.44812324 eV
energy without entropy = 4227.43480534 energy(sigma->0) = 4227.44368394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4656071E+04 (-0.4559459E+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 = 46196.17124138
-Hartree energ DENC = -76303.89956036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02185329
eigenvalues EBANDS = -6594.23738808
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.62273273 eV
energy without entropy = -428.64458601 energy(sigma->0) = -428.63001716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138899E+03 (-0.5116527E+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 = 46196.17124138
-Hartree energ DENC = -76303.89956036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07332321
eigenvalues EBANDS = -7108.17877232
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.51264704 eV
energy without entropy = -942.58597025 energy(sigma->0) = -942.53708811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230890E+02 (-0.1226219E+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 = 46196.17124138
-Hartree energ DENC = -76303.89956036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07958413
eigenvalues EBANDS = -7120.49393577
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82154957 eV
energy without entropy = -954.90113370 energy(sigma->0) = -954.84807761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4052379E+00 (-0.4047098E+00)
number of electron 559.9999908 magnetization
augmentation part 51.8883899 magnetization
Broyden mixing:
rms(total) = 0.81098E+01 rms(broyden)= 0.81041E+01
rms(prec ) = 0.84219E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -76303.89956036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.26120465
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07831130
eigenvalues EBANDS = -7120.89790084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22678748 eV
energy without entropy = -955.30509877 energy(sigma->0) = -955.25289124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080181E+03 (-0.4696790E+02)
number of electron 559.9999920 magnetization
augmentation part 42.2559022 magnetization
Broyden mixing:
rms(total) = 0.37466E+01 rms(broyden)= 0.37442E+01
rms(prec ) = 0.37800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1341
1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -77623.19085247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00749691
PAW double counting = 45821.91230659 -45425.23561627
entropy T*S EENTRO = 0.12343058
eigenvalues EBANDS = -5753.71389707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20871936 eV
energy without entropy = -847.33214994 energy(sigma->0) = -847.24986288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4824703E+00 (-0.1471400E+01)
number of electron 559.9999917 magnetization
augmentation part 41.5654098 magnetization
Broyden mixing:
rms(total) = 0.14622E+01 rms(broyden)= 0.14619E+01
rms(prec ) = 0.14928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2742
1.2742 1.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -77843.88247915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.14052786
PAW double counting = 65324.68051059 -64927.67907501
entropy T*S EENTRO = 0.10410312
eigenvalues EBANDS = -5543.97824883
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72624905 eV
energy without entropy = -846.83035217 energy(sigma->0) = -846.76095009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.3680898E+00 (-0.1725903E+00)
number of electron 559.9999917 magnetization
augmentation part 41.7837147 magnetization
Broyden mixing:
rms(total) = 0.61705E+00 rms(broyden)= 0.61700E+00
rms(prec ) = 0.63572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4958
1.0608 1.0608 2.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -77957.89748473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.00782311
PAW double counting = 75160.84063142 -74763.87303774
entropy T*S EENTRO = 0.02076755
eigenvalues EBANDS = -5433.34527122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35815925 eV
energy without entropy = -846.37892680 energy(sigma->0) = -846.36508177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.9045922E-01 (-0.6576533E-01)
number of electron 559.9999918 magnetization
augmentation part 41.7255904 magnetization
Broyden mixing:
rms(total) = 0.11514E+00 rms(broyden)= 0.11509E+00
rms(prec ) = 0.12948E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
2.4820 1.2616 0.9735 1.0688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78084.45595036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39102055
PAW double counting = 82600.02932654 -82203.60503187
entropy T*S EENTRO = 0.02498332
eigenvalues EBANDS = -5311.54046058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26770003 eV
energy without entropy = -846.29268335 energy(sigma->0) = -846.27602780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.1780588E-01 (-0.1537987E-01)
number of electron 559.9999917 magnetization
augmentation part 41.6710227 magnetization
Broyden mixing:
rms(total) = 0.78638E-01 rms(broyden)= 0.78532E-01
rms(prec ) = 0.89696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.5337 1.4014 1.0185 0.9618 0.9618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78121.90024753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.45796085
PAW double counting = 82766.89860132 -82370.48948737
entropy T*S EENTRO = 0.04898468
eigenvalues EBANDS = -5275.15411846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24989415 eV
energy without entropy = -846.29887883 energy(sigma->0) = -846.26622237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7663241E-02 (-0.2746165E-02)
number of electron 559.9999916 magnetization
augmentation part 41.6896377 magnetization
Broyden mixing:
rms(total) = 0.58896E-01 rms(broyden)= 0.58739E-01
rms(prec ) = 0.69585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.5468 1.4578 1.0494 0.7955 0.8933 0.8933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78137.66910408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59164721
PAW double counting = 82588.94336586 -82192.43490634
entropy T*S EENTRO = 0.05130881
eigenvalues EBANDS = -5259.61295473
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24223091 eV
energy without entropy = -846.29353972 energy(sigma->0) = -846.25933384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.3397153E-02 (-0.1292740E-02)
number of electron 559.9999917 magnetization
augmentation part 41.6809933 magnetization
Broyden mixing:
rms(total) = 0.43620E-01 rms(broyden)= 0.43409E-01
rms(prec ) = 0.54929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
2.5311 2.1326 1.0155 1.0155 1.0308 1.0308 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78144.92320915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70458960
PAW double counting = 82495.41736251 -82098.89835650
entropy T*S EENTRO = 0.05259753
eigenvalues EBANDS = -5252.48023011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23883376 eV
energy without entropy = -846.29143128 energy(sigma->0) = -846.25636626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.7613685E-02 (-0.4183822E-03)
number of electron 559.9999917 magnetization
augmentation part 41.6789941 magnetization
Broyden mixing:
rms(total) = 0.15919E-01 rms(broyden)= 0.15786E-01
rms(prec ) = 0.28260E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3459
2.8315 2.5586 1.1090 1.1090 0.9514 0.9514 0.8498 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78164.11406790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85844966
PAW double counting = 82198.36830315 -81801.78692351
entropy T*S EENTRO = 0.06135774
eigenvalues EBANDS = -5233.50675158
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23122007 eV
energy without entropy = -846.29257781 energy(sigma->0) = -846.25167265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.4001956E-02 (-0.3046398E-03)
number of electron 559.9999916 magnetization
augmentation part 41.6806777 magnetization
Broyden mixing:
rms(total) = 0.29452E-01 rms(broyden)= 0.29289E-01
rms(prec ) = 0.41163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2168
2.7806 2.5424 1.1148 1.1148 0.9534 0.9534 0.8798 0.4128 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78178.11994731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92050898
PAW double counting = 82056.76315338 -81660.13277062
entropy T*S EENTRO = 0.08139912
eigenvalues EBANDS = -5219.62797404
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22721811 eV
energy without entropy = -846.30861723 energy(sigma->0) = -846.25435115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1261682E-02 (-0.3625332E-03)
number of electron 559.9999916 magnetization
augmentation part 41.6814897 magnetization
Broyden mixing:
rms(total) = 0.25607E-01 rms(broyden)= 0.25600E-01
rms(prec ) = 0.35714E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
2.7978 2.5330 1.1067 1.1067 0.9905 0.9905 0.8529 0.3992 0.2824 0.2733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78177.62659112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91773709
PAW double counting = 82062.29480713 -81665.66564633
entropy T*S EENTRO = 0.07459492
eigenvalues EBANDS = -5220.11179386
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22847980 eV
energy without entropy = -846.30307472 energy(sigma->0) = -846.25334477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.1911970E-03 (-0.3810612E-04)
number of electron 559.9999916 magnetization
augmentation part 41.6811797 magnetization
Broyden mixing:
rms(total) = 0.23023E-01 rms(broyden)= 0.23019E-01
rms(prec ) = 0.33670E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2113
2.8773 2.5583 1.0694 1.0694 1.1325 1.1325 0.8690 0.8368 0.8368 0.4300
0.5127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78179.04714425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92528422
PAW double counting = 82077.38969850 -81680.75934682
entropy T*S EENTRO = 0.07582302
eigenvalues EBANDS = -5218.70101565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22828860 eV
energy without entropy = -846.30411162 energy(sigma->0) = -846.25356294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.4820240E-02 (-0.7964502E-03)
number of electron 559.9999916 magnetization
augmentation part 41.6793007 magnetization
Broyden mixing:
rms(total) = 0.31610E-01 rms(broyden)= 0.31562E-01
rms(prec ) = 0.36089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
2.8495 2.5125 0.5375 1.2177 1.2177 1.1327 1.1327 0.8191 0.8191 0.8354
0.6392 0.4389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78192.15737047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98278072
PAW double counting = 82130.63233346 -81733.98388681
entropy T*S EENTRO = 0.06268514
eigenvalues EBANDS = -5205.65806326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23310884 eV
energy without entropy = -846.29579398 energy(sigma->0) = -846.25400389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1675224E-02 (-0.2252525E-03)
number of electron 559.9999917 magnetization
augmentation part 41.6809918 magnetization
Broyden mixing:
rms(total) = 0.30659E-01 rms(broyden)= 0.30630E-01
rms(prec ) = 0.33847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2246
3.0676 2.5024 1.5066 1.5066 0.5493 1.0861 1.0861 0.9189 0.9189 0.8358
0.8358 0.6694 0.4359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78195.72055995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98349446
PAW double counting = 82159.25618895 -81762.60523682
entropy T*S EENTRO = 0.05822407
eigenvalues EBANDS = -5202.09530714
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23478406 eV
energy without entropy = -846.29300813 energy(sigma->0) = -846.25419209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1604527E-02 (-0.9097226E-04)
number of electron 559.9999916 magnetization
augmentation part 41.6809207 magnetization
Broyden mixing:
rms(total) = 0.23889E-01 rms(broyden)= 0.23882E-01
rms(prec ) = 0.26269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
3.4003 2.5492 1.6341 1.6341 0.5514 1.1344 1.1344 1.0808 1.0808 0.8911
0.8911 0.6437 0.6437 0.4365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78201.51591657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99963262
PAW double counting = 82149.05573481 -81752.40446321
entropy T*S EENTRO = 0.05501613
eigenvalues EBANDS = -5196.31480474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23638859 eV
energy without entropy = -846.29140472 energy(sigma->0) = -846.25472730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3471
total energy-change (2. order) :-0.3209669E-02 (-0.8235188E-04)
number of electron 559.9999917 magnetization
augmentation part 41.6817380 magnetization
Broyden mixing:
rms(total) = 0.21705E-01 rms(broyden)= 0.21694E-01
rms(prec ) = 0.23112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
3.7150 2.5889 0.5520 1.6212 1.6212 1.4287 1.4287 1.1271 1.1271 0.9376
0.9376 0.8220 0.8220 0.6215 0.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78208.40099962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00584679
PAW double counting = 82165.50094675 -81768.85073991
entropy T*S EENTRO = 0.05090088
eigenvalues EBANDS = -5189.43396553
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23959826 eV
energy without entropy = -846.29049914 energy(sigma->0) = -846.25656522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.2166908E-02 (-0.4789771E-04)
number of electron 559.9999917 magnetization
augmentation part 41.6813628 magnetization
Broyden mixing:
rms(total) = 0.17351E-01 rms(broyden)= 0.17344E-01
rms(prec ) = 0.18353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4166
4.3876 2.6787 2.2444 2.2444 0.5521 1.7804 1.0777 1.0777 0.9418 0.9418
1.1072 0.9958 0.7460 0.7460 0.7074 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78212.47997876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01524136
PAW double counting = 82158.67329604 -81762.03077124
entropy T*S EENTRO = 0.04743996
eigenvalues EBANDS = -5185.35540490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24176517 eV
energy without entropy = -846.28920513 energy(sigma->0) = -846.25757849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3831
total energy-change (2. order) :-0.1686988E-02 (-0.1235778E-04)
number of electron 559.9999917 magnetization
augmentation part 41.6814615 magnetization
Broyden mixing:
rms(total) = 0.11549E-01 rms(broyden)= 0.11541E-01
rms(prec ) = 0.12273E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4929
5.6569 2.6377 2.6377 2.5406 0.5521 1.1564 1.1564 1.4179 0.9939 0.9939
1.1318 0.8002 0.8002 0.9559 0.8591 0.6509 0.4368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78215.92333378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01694781
PAW double counting = 82153.69095540 -81757.05493161
entropy T*S EENTRO = 0.04417225
eigenvalues EBANDS = -5181.90567459
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24345216 eV
energy without entropy = -846.28762441 energy(sigma->0) = -846.25817624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.6514236E-03 (-0.4928471E-04)
number of electron 559.9999917 magnetization
augmentation part 41.6815754 magnetization
Broyden mixing:
rms(total) = 0.68900E-02 rms(broyden)= 0.68838E-02
rms(prec ) = 0.75177E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4186
5.6635 2.6568 2.6568 2.5377 0.5521 1.1599 1.1599 1.3963 1.1482 0.9989
0.9989 0.8038 0.8038 0.9371 0.8521 0.6498 0.4368 0.1219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78217.55321734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01886068
PAW double counting = 82149.60452124 -81752.97055483
entropy T*S EENTRO = 0.04259493
eigenvalues EBANDS = -5180.27472062
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24410358 eV
energy without entropy = -846.28669851 energy(sigma->0) = -846.25830189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2388891E-03 (-0.3213091E-04)
number of electron 559.9999917 magnetization
augmentation part 41.6813770 magnetization
Broyden mixing:
rms(total) = 0.77302E-02 rms(broyden)= 0.77290E-02
rms(prec ) = 0.83764E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
5.6726 2.6365 2.6365 2.5431 0.5521 1.1585 1.1585 1.4021 1.1448 1.0006
1.0006 0.8061 0.8061 0.9272 0.8653 0.6486 0.4368 0.1768 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78217.81306440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01949392
PAW double counting = 82150.88155160 -81754.24725277
entropy T*S EENTRO = 0.04193205
eigenvalues EBANDS = -5180.01541525
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24434247 eV
energy without entropy = -846.28627452 energy(sigma->0) = -846.25831982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.5014743E-05 (-0.1422155E-04)
number of electron 559.9999917 magnetization
augmentation part 41.6813770 magnetization
Broyden mixing:
rms(total) = 0.91983E-02 rms(broyden)= 0.91982E-02
rms(prec ) = 0.97993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
5.6475 2.6130 2.6130 2.5517 0.5521 1.1565 1.1565 1.2442 1.2442 1.0024
1.0024 0.9103 0.9103 0.8034 0.8034 0.6517 0.4368 0.4009 0.4009 0.2574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78217.80093776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01977791
PAW double counting = 82151.13055618 -81754.49638307
entropy T*S EENTRO = 0.04198211
eigenvalues EBANDS = -5180.02775523
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24434748 eV
energy without entropy = -846.28632959 energy(sigma->0) = -846.25834152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.3940811E-05 (-0.2549381E-06)
number of electron 559.9999917 magnetization
augmentation part 41.6813770 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46196.17124138
-Hartree energ DENC = -78217.80237554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01984121
PAW double counting = 82151.88197839 -81755.24774652
entropy T*S EENTRO = 0.04200803
eigenvalues EBANDS = -5180.02646148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24434354 eV
energy without entropy = -846.28635157 energy(sigma->0) = -846.25834622
--------------------------------------------------------------------------------------------------------
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 -90.0824 2 -90.1548 3 -89.9535 4 -89.9640 5 -89.7406
6 -90.1529 7 -90.0196 8 -89.9639 9 -90.0958 10 -89.5975
11 -89.9432 12 -90.1665 13 -90.1416 14 -89.9573 15 -90.2370
16 -90.1334 17 -90.9127 18 -89.9770 19 -90.1006 20 -90.1224
21 -90.1671 22 -90.0193 23 -90.0263 24 -90.3166 25 -89.9603
26 -90.3037 27 -90.1194 28 -90.9675 29 -90.5681 30 -90.3700
31 -90.4567 32 -75.4998 33 -76.0687 34 -76.0443 35 -75.6756
36 -76.5077 37 -75.8349 38 -76.0374 39 -75.4570 40 -76.0361
41 -75.9447 42 -76.0400 43 -75.3114 44 -76.0062 45 -76.0300
46 -76.0125 47 -76.4863 48 -75.5200 49 -75.7079 50 -75.9965
51 -75.7846 52 -76.4910 53 -75.9652 54 -76.0541 55 -75.8722
56 -76.0259 57 -76.0147 58 -76.0241 59 -76.0706 60 -75.9300
61 -75.8950 62 -76.3042 63 -75.5262 64 -76.2541 65 -76.0312
66 -76.6078 67 -76.5537 68 -76.1757 69 -76.0016 70 -76.3466
71 -76.0453 72 -76.0682 73 -76.0250 74 -76.2048 75 -76.0849
76 -76.4498 77 -76.1122 78 -76.0917 79 -75.5490 80 -75.8353
81 -75.9903 82 -76.1988 83 -76.5489 84 -75.9966 85 -76.0463
86 -76.6331 87 -76.0280 88 -76.2672 89 -76.0111 90 -76.2206
91 -75.9887 92 -75.5304 93 -76.0103 94 -75.5146 95 -76.0901
96 -76.1848 97 -76.0883 98 -76.1578 99 -75.6281 100 -75.6517
101 -77.6195 102 -38.9797 103 -40.7339 104 -39.0176 105 -40.7104
106 -38.9907 107 -40.7706 108 -39.0225 109 -40.7683 110 -40.1911
111 -40.1170 112 -40.4066 113 -40.0217 114 -39.8509 115 -39.8641
116 -41.1171 117 -40.8352
E-fermi : -1.9929 XC(G=0): -6.1532 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.1044 2.00000
3 -21.6863 2.00000
4 -21.5325 2.00000
5 -21.5039 2.00000
6 -21.3867 2.00000
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111 -7.9998 2.00000
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116 -7.8281 2.00000
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149 -5.4705 2.00000
150 -5.4365 2.00000
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155 -5.3360 2.00000
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160 -5.1746 2.00000
161 -5.1654 2.00000
162 -5.1605 2.00000
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165 -5.0873 2.00000
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203 -4.1453 2.00000
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205 -4.1198 2.00000
206 -4.1084 2.00000
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208 -4.0709 2.00000
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211 -3.9802 2.00000
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213 -3.9328 2.00000
214 -3.8845 2.00000
215 -3.8629 2.00000
216 -3.8484 2.00000
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219 -3.8065 2.00000
220 -3.7674 2.00000
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247 -3.1772 2.00000
248 -3.1566 2.00000
249 -3.1185 2.00000
250 -3.1051 2.00000
251 -3.0825 2.00000
252 -3.0485 2.00000
253 -3.0446 2.00000
254 -3.0152 2.00000
255 -3.0119 2.00000
256 -2.9943 2.00000
257 -2.9925 2.00000
258 -2.9614 2.00000
259 -2.9402 2.00000
260 -2.9275 2.00000
261 -2.9023 2.00000
262 -2.8680 2.00000
263 -2.8392 2.00000
264 -2.8169 2.00000
265 -2.8017 2.00000
266 -2.7653 2.00000
267 -2.6997 2.00001
268 -2.6900 2.00001
269 -2.6727 2.00002
270 -2.6165 2.00010
271 -2.6057 2.00013
272 -2.5963 2.00017
273 -2.5433 2.00070
274 -2.5170 2.00133
275 -2.4918 2.00237
276 -2.4690 2.00388
277 -2.4291 2.00854
278 -2.2914 2.05595
279 -2.1709 2.01930
280 -2.1119 1.83564
281 2.6979 -0.00000
282 3.0789 -0.00000
283 3.5714 0.00000
284 3.9491 0.00000
285 4.3334 0.00000
286 4.3544 0.00000
287 4.4920 0.00000
288 4.6149 0.00000
289 4.7241 0.00000
290 4.8732 0.00000
291 4.9448 0.00000
292 5.0501 0.00000
293 5.0935 0.00000
294 5.2523 0.00000
295 5.2790 0.00000
296 5.3162 0.00000
297 5.4095 0.00000
298 5.4526 0.00000
299 5.4854 0.00000
300 5.6031 0.00000
301 5.6392 0.00000
302 5.7213 0.00000
303 5.7647 0.00000
304 5.8856 0.00000
305 5.8982 0.00000
306 5.9490 0.00000
307 5.9978 0.00000
308 6.0597 0.00000
309 6.1254 0.00000
310 6.1772 0.00000
311 6.1806 0.00000
312 6.2456 0.00000
313 6.3238 0.00000
314 6.4059 0.00000
315 6.4299 0.00000
316 6.4571 0.00000
317 6.4783 0.00000
318 6.5021 0.00000
319 6.5396 0.00000
320 6.5695 0.00000
321 6.6190 0.00000
322 6.6277 0.00000
323 6.6402 0.00000
324 6.6983 0.00000
325 6.7176 0.00000
326 6.7233 0.00000
327 6.7719 0.00000
328 6.8085 0.00000
329 6.8359 0.00000
330 6.8742 0.00000
331 6.9266 0.00000
332 6.9336 0.00000
333 6.9619 0.00000
334 7.0113 0.00000
335 7.0483 0.00000
336 7.0720 0.00000
337 7.1110 0.00000
338 7.1229 0.00000
339 7.1382 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.0876 2.00000
3 -21.6179 2.00000
4 -21.5898 2.00000
5 -21.5355 2.00000
6 -21.4657 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.769 37.360 -0.003 -0.002 -0.002 -0.006 -0.003 -0.003
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57782.95937 57496.01687-69082.99338 5.82763 349.63014 -135.56443
Hartree 67812.10107 67307.41928-56903.31675 56.47860 370.41822 -76.12194
E(xc) -2610.73372 -2609.35805 -2610.86519 0.65157 -0.19126 -0.51109
Local ************************118074.86842 -48.30206 -732.75516 179.23004
n-local -802.52497 -797.28054 -782.79792 -9.44249 -3.02427 1.58634
augment 335.66321 331.46368 330.48808 0.25819 1.08454 1.89308
Kinetic 10535.36546 10466.63211 10449.33374 2.78699 15.72082 29.23862
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.4612163 -26.3380682 -41.6858026 8.2584380 0.8830313 -0.2493796
in kB -12.5762950 -18.9697733 -30.0238507 5.9480709 0.6359959 -0.1796136
external PRESSURE = -20.5233063 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.454E+02 0.615E+02 -.182E+03 -.594E+02 -.758E+02 0.167E+03 0.131E+02 0.147E+02 0.171E+02 0.849E-02 -.727E-02 0.268E-01
0.114E+01 -.922E+02 0.655E+03 -.330E+01 0.113E+03 -.651E+03 0.207E+01 -.205E+02 -.414E+01 -.383E-02 0.171E-02 0.351E-01
0.233E+02 0.139E+02 -.390E+03 -.338E+02 -.794E+01 0.402E+03 0.105E+02 -.590E+01 -.124E+02 -.814E-02 -.432E-02 0.180E-01
-.365E+02 0.226E+02 0.128E+03 0.462E+02 -.301E+02 -.113E+03 -.973E+01 0.742E+01 -.146E+02 0.491E-02 -.348E-02 0.552E-01
0.297E+02 -.885E+02 -.620E+03 -.428E+02 0.841E+02 0.599E+03 0.133E+02 0.431E+01 0.208E+02 -.438E-01 0.133E-01 -.457E-01
-.234E+02 -.529E+02 0.303E+03 0.290E+02 0.660E+02 -.314E+03 -.567E+01 -.131E+02 0.111E+02 -.499E-02 -.827E-03 0.531E-01
0.785E+02 -.178E+03 -.808E+03 -.809E+02 0.191E+03 0.820E+03 0.270E+01 -.130E+02 -.122E+02 -.121E-01 -.162E-01 -.505E-01
0.145E+02 0.115E+03 -.940E+03 -.150E+02 -.119E+03 0.958E+03 0.594E+00 0.426E+01 -.181E+02 -.213E-01 0.289E-01 -.573E-01
-.483E+01 0.588E+01 -.488E+03 -.165E+02 0.173E+02 0.480E+03 0.213E+02 -.232E+02 0.812E+01 -.324E-01 0.260E-01 -.900E-02
-.888E+02 -.168E+03 -.943E+03 0.116E+03 0.161E+03 0.971E+03 -.275E+02 0.721E+01 -.272E+02 -.469E-02 -.170E-01 -.378E-01
-.889E+02 0.105E+02 -.923E+03 0.110E+03 0.205E+02 0.935E+03 -.213E+02 -.311E+02 -.112E+02 0.167E-01 0.200E-01 -.438E-01
0.103E+03 -.162E+03 -.727E+03 -.112E+03 0.190E+03 0.705E+03 0.959E+01 -.274E+02 0.222E+02 0.325E-01 -.315E-01 -.204E-01
-.955E+02 -.601E+01 -.936E+03 0.767E+02 0.712E+01 0.968E+03 0.186E+02 -.973E+00 -.320E+02 -.817E-02 0.262E-02 -.396E-01
0.157E+03 -.312E+02 -.861E+03 -.165E+03 -.813E+01 0.863E+03 0.822E+01 0.388E+02 -.170E+01 -.225E-01 0.522E-02 -.646E-01
-.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.438E-02 0.132E-01 -.135E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.343E-02 0.295E-03 -.958E-02
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.415E-02 0.900E-02 -.232E-02
-.431E+02 -.137E+02 0.210E+03 0.468E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.350E-02 0.247E-03 -.961E-02
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.480E+00 0.278E-02 0.826E-02 -.132E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.200E-02 -.217E-03 -.841E-02
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.286E-02 0.838E-02 -.113E-02
-.418E+02 -.148E+02 0.212E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.211E-02 0.762E-03 -.831E-02
-.341E+02 0.424E+02 -.297E+02 0.400E+02 -.459E+02 0.251E+02 -.577E+01 0.339E+01 0.435E+01 -.714E-02 0.513E-02 0.282E-02
0.473E+02 0.541E+02 -.957E+02 -.535E+02 -.589E+02 0.922E+02 0.606E+01 0.465E+01 0.333E+01 0.521E-02 0.286E-02 -.218E-02
0.471E+02 -.772E+02 -.145E+03 -.520E+02 0.839E+02 0.144E+03 0.496E+01 -.663E+01 0.618E+00 -.211E-03 -.309E-02 -.419E-02
-.244E+02 0.757E+02 -.159E+03 0.269E+02 -.834E+02 0.159E+03 -.248E+01 0.773E+01 -.195E+00 0.192E-02 0.411E-02 -.648E-02
0.354E+02 0.221E+01 -.196E+03 -.400E+02 -.553E+01 0.202E+03 0.456E+01 0.322E+01 -.624E+01 0.847E-02 0.116E-02 -.117E-01
-.909E+02 0.466E+01 -.141E+03 0.991E+02 -.483E+01 0.140E+03 -.810E+01 0.205E+00 0.172E+01 0.640E-02 0.128E-03 -.831E-02
-.339E+02 -.569E+02 -.176E+03 0.395E+02 0.607E+02 0.182E+03 -.555E+01 -.361E+01 -.530E+01 -.435E-02 0.233E-03 -.499E-02
0.725E+02 -.726E+02 -.112E+03 -.772E+02 0.773E+02 0.108E+03 0.494E+01 -.473E+01 0.431E+01 0.842E-03 -.336E-02 -.121E-01
-----------------------------------------------------------------------------------------------
-.108E+03 -.822E+02 0.892E+02 0.426E-13 0.682E-12 -.298E-12 0.108E+03 0.821E+02 -.907E+02 -.839E-01 0.127E+00 0.148E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 0.014726 0.147471 0.201096
3.61639 1.20186 7.19583 -0.069692 -0.050326 0.060660
2.93471 0.85654 14.24881 -0.080553 -0.209820 -0.234523
0.95336 3.86737 3.50655 -0.013841 -0.029428 0.111331
0.88511 3.71588 10.83686 -0.043462 0.456819 -0.534781
3.39957 3.60760 5.35624 -0.006837 0.012264 0.054752
3.34015 3.36306 12.55934 -0.079972 0.006881 0.085727
1.23036 6.14443 8.94875 -0.120043 -0.231427 0.357174
3.67381 6.07690 7.18436 -0.025141 0.002492 0.183880
3.26672 5.75675 14.43430 0.061806 0.061112 0.082856
1.08088 8.72505 3.43409 -0.007350 -0.002278 0.099474
0.83505 8.52989 10.86021 0.337438 -0.209257 -0.001751
3.47900 8.48857 5.35309 -0.009814 -0.039009 0.061809
3.34643 8.16943 12.62307 0.045101 0.083680 0.136178
6.06295 1.68164 9.06016 0.029069 -0.021183 -0.094182
8.44711 0.95776 7.22042 0.090776 -0.012591 0.022005
7.88878 1.22227 14.47941 0.009205 -0.011420 -0.075475
5.78885 3.58967 3.47989 0.043317 -0.030753 0.121285
5.82152 4.13223 10.79981 -0.273144 0.853044 -0.106913
8.22723 3.38064 5.37634 0.026628 0.042014 0.054699
8.15190 3.45929 12.56033 -0.295324 -0.090210 -0.108535
6.13485 6.60862 9.02305 -0.070715 -0.083451 0.242878
8.50944 5.88563 7.14719 0.081510 0.041761 0.158385
7.97772 6.43044 15.27982 -0.259470 -0.195540 -0.122943
5.86005 8.46696 3.45793 0.045279 0.003120 0.141905
5.72428 9.00627 10.85230 0.248884 -0.681703 0.598866
8.32562 8.27961 5.30484 0.004641 -0.001437 0.030439
8.17044 8.35648 12.76821 0.052967 -0.089920 0.142216
9.40141 3.78725 15.25067 -0.125133 0.138615 -0.102251
5.23083 2.19749 15.25394 0.051141 0.066380 -0.192869
5.53887 5.06876 16.51520 -0.273400 0.184351 -0.425235
0.67119 0.16173 2.42132 -0.002909 -0.003340 -0.025324
0.76780 0.29346 10.27278 -0.105266 -0.004715 -0.069212
2.91128 2.35946 6.28834 0.003558 0.040126 -0.033511
2.92703 1.79857 12.90429 0.038371 -0.159204 0.109169
1.47831 2.63152 2.52086 0.014038 0.025236 -0.040378
1.49556 2.70844 9.72226 -0.038997 -0.236530 -0.193069
4.04844 4.78404 6.27610 0.019968 -0.109554 -0.078574
3.43108 4.23159 13.93849 0.108767 0.022426 0.018948
4.50654 3.02370 4.31286 0.059504 -0.017471 -0.057510
4.34341 3.66693 11.26079 -0.390282 -0.668629 1.097286
2.14386 4.25717 4.55451 -0.073061 0.023408 -0.052210
1.90726 3.95434 12.03320 -0.071590 0.041988 -0.119790
2.57870 0.69806 8.34730 0.056945 -0.010255 -0.082821
1.45223 0.68672 14.91266 0.226642 0.229040 0.131203
0.11021 1.42344 7.87481 -0.075432 0.009797 -0.092448
8.73296 2.26524 15.43998 0.038217 0.108638 0.035043
0.46855 5.08377 2.57039 0.001688 0.006376 -0.021770
0.66453 5.14960 10.10374 -0.272113 0.201605 -0.507604
2.97805 7.24526 6.28421 -0.016041 0.085402 -0.078815
3.71001 6.69541 13.16530 0.041840 -0.221898 0.062391
1.58928 7.44464 2.49881 0.012631 -0.017477 -0.037712
1.37728 7.59736 9.65529 -0.039181 0.113668 -0.037489
4.08337 9.68223 6.28579 0.019161 -0.061390 -0.046291
3.64320 9.18537 13.86105 -0.052993 0.157413 0.034942
4.61780 7.90053 4.34818 0.045387 0.007578 -0.042897
4.25961 8.49336 11.33067 0.319657 0.167814 -0.369952
2.24916 9.12422 4.50229 -0.056200 0.026085 -0.045852
1.79633 8.40243 12.17276 -0.049131 0.028595 -0.040202
2.67365 5.63953 8.39714 0.093021 0.026977 -0.136937
0.25361 6.27231 7.66067 -0.046347 0.062468 -0.146101
9.00294 5.25574 15.94093 0.032665 -0.037396 -0.081450
5.41072 9.63904 2.44869 0.008078 -0.003008 -0.038296
5.58200 0.79556 10.34351 0.095384 -0.033277 0.198461
7.93904 1.91280 6.00913 -0.032115 0.056423 -0.027510
7.62254 1.98176 13.04925 0.028547 0.043651 -0.003495
6.31234 2.32119 2.53686 -0.014233 0.010347 -0.037029
6.39338 3.17739 9.61049 0.085048 -0.095742 0.129886
8.53974 4.34863 6.64330 -0.019445 -0.123069 -0.107100
8.97639 4.19457 13.72440 0.183215 0.078862 0.357874
9.47558 3.22251 4.35528 0.087581 -0.019593 -0.069391
9.19630 3.19497 11.41241 1.021514 -0.356360 -1.726665
6.95325 3.96298 4.55802 -0.079151 0.016311 -0.056734
6.85797 4.26315 12.04938 0.105004 -0.044711 0.020749
7.36775 0.96360 8.43014 -0.063889 0.015883 0.018583
6.46927 1.06494 15.30453 -0.020737 -0.009977 -0.021837
4.92637 1.82554 7.91693 0.039976 0.006352 0.021271
3.79264 1.48232 15.49995 0.015791 -0.002635 0.108071
5.37401 4.77851 2.47698 -0.006421 0.017871 -0.059711
5.70209 5.65574 10.26315 -0.202410 0.106059 -0.427562
8.02405 6.79255 5.89061 -0.037267 0.072873 -0.066216
8.14636 7.01786 13.73216 0.167830 0.075870 -0.013193
6.35244 7.18407 2.51896 0.011720 0.002838 -0.040802
6.29235 8.10836 9.62738 0.001538 0.106244 -0.106805
8.64195 9.21814 6.59683 0.003968 -0.058747 -0.050717
8.57818 9.55034 13.94401 -0.024847 0.094398 -0.030373
9.57290 8.14634 4.28435 0.099081 -0.016427 -0.056999
9.10077 8.08767 11.38626 -0.861829 0.475570 1.848979
7.05564 8.87635 4.48975 -0.094760 0.044141 -0.075082
6.72746 8.83532 12.16425 -0.002002 0.053902 -0.022911
7.53745 6.07474 8.42896 0.005176 -0.014368 -0.073364
6.54212 5.67115 15.30656 0.133950 -0.053696 0.034463
5.04257 6.65376 7.83014 -0.028954 0.019946 -0.115638
4.18384 5.83797 15.77951 0.238015 -0.016255 0.299738
5.36662 3.42877 16.28913 0.154290 0.126530 0.007478
5.24137 2.64674 13.65377 -0.115677 0.060692 0.275101
8.14154 7.63351 16.39099 0.022183 -0.145582 -0.092469
1.17837 3.59108 15.77582 0.078705 -0.094421 0.028553
1.78191 6.33228 14.80450 -0.099915 0.147682 -0.109508
6.57486 5.16565 17.86003 -0.304644 0.131476 -0.264549
4.29264 5.61565 18.07631 -0.229058 -0.533268 -0.044701
0.97890 1.10553 2.51757 -0.000190 -0.024416 -0.001469
1.91994 2.91559 1.70414 0.005295 -0.016115 0.017249
0.90863 5.97807 2.57133 0.003527 -0.003325 0.005538
2.02044 7.69333 1.66475 -0.003302 -0.011605 0.036012
5.74587 0.83143 2.53578 0.003247 -0.017922 -0.015859
6.68857 2.58671 1.68167 0.002899 -0.010877 0.019069
5.74850 5.70069 2.54215 0.012687 0.007967 0.004349
6.74205 7.43679 1.66582 0.009247 -0.018314 0.028183
5.95846 2.21918 13.14401 0.181348 -0.056512 -0.151536
0.75991 0.14407 14.50160 -0.174003 -0.162492 -0.144294
7.55032 8.39707 16.29070 0.016428 0.054519 -0.019312
1.45629 2.65105 15.78531 0.048969 0.024632 0.000099
1.27427 5.94140 15.53237 -0.004256 -0.093425 0.160957
7.51898 5.14010 17.62745 0.110502 0.038125 -0.009430
4.91058 6.06711 18.67728 0.006278 0.202611 0.208277
3.70376 6.22787 17.57519 0.200969 -0.002663 0.252394
-----------------------------------------------------------------------------------
total drift: 0.062673 0.030563 0.039674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2443435418 eV
energy without entropy= -846.2863515682 energy(sigma->0) = -846.25834622
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.108
4 0.627 0.982 0.503 2.113
5 0.625 1.000 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.477 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.984 0.508 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.119
13 0.619 0.974 0.508 2.102
14 0.625 0.993 0.523 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.473 2.040
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.636 1.031 0.557 2.224
22 0.619 0.988 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.619 0.938 0.460 2.017
25 0.629 0.982 0.500 2.112
26 0.616 0.967 0.503 2.085
27 0.617 0.980 0.518 2.116
28 0.600 0.891 0.431 1.921
29 0.623 0.955 0.472 2.050
30 0.623 0.964 0.484 2.072
31 0.591 0.872 0.425 1.888
32 1.239 2.975 0.009 4.222
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.975 0.006 4.217
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.240
38 1.233 2.996 0.005 4.234
39 1.236 3.007 0.006 4.249
40 1.235 2.990 0.006 4.231
41 1.234 2.979 0.005 4.218
42 1.234 2.992 0.005 4.231
43 1.237 3.010 0.006 4.253
44 1.235 2.991 0.006 4.232
45 1.238 2.974 0.010 4.222
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.973 0.009 4.221
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.236 2.991 0.006 4.233
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.230
56 1.235 2.991 0.006 4.231
57 1.232 3.004 0.005 4.241
58 1.234 2.993 0.005 4.232
59 1.233 2.994 0.005 4.232
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.943 0.006 4.191
63 1.239 2.972 0.009 4.221
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.242 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.996 0.007 4.244
71 1.230 3.006 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.232 2.996 0.005 4.234
74 1.238 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.239 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.974 0.007 4.224
79 1.239 2.974 0.009 4.222
80 1.234 3.001 0.006 4.241
81 1.235 2.994 0.006 4.235
82 1.230 2.968 0.005 4.202
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.233 2.944 0.005 4.182
87 1.229 3.010 0.004 4.243
88 1.239 2.955 0.006 4.199
89 1.233 2.995 0.005 4.233
90 1.229 2.982 0.004 4.216
91 1.231 3.007 0.005 4.244
92 1.241 2.970 0.006 4.217
93 1.231 3.007 0.005 4.243
94 1.237 2.969 0.005 4.211
95 1.230 2.986 0.005 4.220
96 1.245 2.981 0.011 4.237
97 1.244 2.951 0.011 4.206
98 1.246 2.958 0.011 4.215
99 1.242 2.965 0.010 4.217
100 1.247 2.942 0.011 4.200
101 1.249 2.961 0.015 4.224
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 0.149 0.006 0.000 0.156
111 0.150 0.006 0.000 0.156
112 0.153 0.006 0.000 0.160
113 0.148 0.006 0.000 0.154
114 0.152 0.006 0.000 0.159
115 0.154 0.006 0.000 0.160
116 0.152 0.006 0.000 0.158
117 0.146 0.006 0.000 0.152
--------------------------------------------------
tot 108.10 239.21 16.06 363.37
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1061.144
User time (sec): 854.409
System time (sec): 206.735
Elapsed time (sec): 1061.561
Maximum memory used (kb): 946904.
Average memory used (kb): N/A
Minor page faults: 334457
Major page faults: 0
Voluntary context switches: 23834