iterations/neb0_image05_iter83_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 04:35:07
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 0.087 0.608- 55 1.63 45 1.63 35 1.64 78 1.65
4 0.098 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.091 0.381 0.463- 43 1.59 37 1.62 49 1.63 72 1.63
6 0.349 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.346 0.536- 39 1.63 43 1.64 35 1.66 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 1.64 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 0.343 0.838 0.539- 57 1.62 51 1.62 55 1.63 59 1.63
15 0.622 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.867 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.810 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 68 1.63 74 1.63
20 0.844 0.347 0.229- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.836 0.355 0.536- 72 1.58 74 1.60 70 1.62 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 0.857 0.545- 90 1.64 82 1.65 88 1.69 86 1.73
29 0.965 0.389 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.537 0.226 0.651- 95 1.62 78 1.63 96 1.66 76 1.68
31 0.568 0.521 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 0.301 0.184 0.551- 3 1.64 7 1.66
36 0.152 0.270 0.108- 103 0.97 4 1.67
37 0.153 0.278 0.415- 1 1.62 5 1.62
38 0.415 0.491 0.268- 9 1.62 6 1.63
39 0.352 0.435 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 0.071 0.637- 111 0.98 3 1.63
46 0.011 0.146 0.336- 16 1.62 1 1.62
47 0.896 0.233 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 0.380 0.686 0.562- 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 0.374 0.943 0.592- 3 1.63 14 1.63
56 0.474 0.811 0.186- 13 1.63 25 1.63
57 0.437 0.872 0.484- 14 1.62 26 1.62
58 0.231 0.936 0.192- 13 1.62 11 1.63
59 0.184 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 0.924 0.540 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 0.204 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 0.431 0.586- 21 1.62 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 0.437 0.514- 21 1.60 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 1.63 3 1.65
79 0.552 0.490 0.106- 108 1.00 18 1.61
80 0.585 0.580 0.438- 19 1.62 22 1.62
81 0.823 0.697 0.251- 23 1.62 27 1.63
82 0.837 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 1.73
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 0.672 0.581 0.653- 24 1.62 31 1.68
93 0.517 0.683 0.334- 22 1.62 9 1.62
94 0.429 0.600 0.674- 10 1.63 31 1.72
95 0.552 0.352 0.695- 30 1.62 31 1.66
96 0.538 0.272 0.583- 110 0.99 30 1.66
97 0.836 0.783 0.699- 112 0.97 24 1.65
98 0.121 0.368 0.673- 113 0.98 29 1.63
99 0.183 0.650 0.632- 114 0.97 10 1.64
100 0.675 0.531 0.762- 115 0.97 31 1.70
101 0.441 0.575 0.771- 116 0.98 117 0.98 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 0.612 0.228 0.561- 96 0.99
111 0.078 0.015 0.619- 45 0.98
112 0.775 0.862 0.695- 97 0.97
113 0.150 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 0.621 0.798- 101 0.98
117 0.381 0.638 0.750- 101 0.98
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
0.300924500 0.087488540 0.608246290
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342882570 0.345610600 0.536193140
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.335283850 0.591002990 0.616305540
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343420150 0.838341900 0.538810610
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809517080 0.125477860 0.617981330
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836072450 0.354938570 0.536012520
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818522820 0.659758570 0.651893580
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838495900 0.857433110 0.545014960
0.964574310 0.389119050 0.650956680
0.536920340 0.225641160 0.651104600
0.568320150 0.520834230 0.704665710
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300593500 0.184118860 0.550786790
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352358780 0.434515680 0.595099810
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195665680 0.405775200 0.513569100
0.264636230 0.071637870 0.356300840
0.149183950 0.070967870 0.636573230
0.011309780 0.146078830 0.336132900
0.896201830 0.232699030 0.659100310
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380433430 0.686356260 0.561899370
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373834300 0.942843190 0.591720910
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184223410 0.862742940 0.519662870
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923922810 0.539842420 0.680360870
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782131920 0.203556650 0.557068660
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921446430 0.430701270 0.586005360
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703857690 0.437385950 0.514329200
0.756106810 0.098888730 0.359836870
0.663594130 0.109263050 0.653196890
0.505562790 0.187344010 0.337930610
0.389262850 0.152334140 0.661690640
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.836734690 0.720397360 0.586194520
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880478340 0.980460270 0.595119710
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690494390 0.906918640 0.519276280
0.773522520 0.623413830 0.359786520
0.671697030 0.581367870 0.653134190
0.517488120 0.682834440 0.334225970
0.428589930 0.600138290 0.674088640
0.551568560 0.352497900 0.695216550
0.537724430 0.271982810 0.583115650
0.835636190 0.782935090 0.699390450
0.121203300 0.368392890 0.673417720
0.182624370 0.649901970 0.631784340
0.674505550 0.530635400 0.761865440
0.440583460 0.575184240 0.771495750
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
0.611678660 0.228081100 0.560991110
0.077653140 0.014530430 0.618886510
0.775380280 0.861927030 0.695428330
0.149903250 0.272123160 0.673810680
0.130842090 0.609542520 0.663082860
0.771886050 0.527294630 0.752470070
0.504196390 0.621233350 0.797806610
0.380563670 0.637847480 0.749935250
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
0.30092450 0.08748854 0.60824629
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34288257 0.34561060 0.53619314
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33528385 0.59100299 0.61630554
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34342015 0.83834190 0.53881061
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80951708 0.12547786 0.61798133
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83607245 0.35493857 0.53601252
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81852282 0.65975857 0.65189358
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83849590 0.85743311 0.54501496
0.96457431 0.38911905 0.65095668
0.53692034 0.22564116 0.65110460
0.56832015 0.52083423 0.70466571
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30059350 0.18411886 0.55078679
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35235878 0.43451568 0.59509981
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19566568 0.40577520 0.51356910
0.26463623 0.07163787 0.35630084
0.14918395 0.07096787 0.63657323
0.01130978 0.14607883 0.33613290
0.89620183 0.23269903 0.65910031
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38043343 0.68635626 0.56189937
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37383430 0.94284319 0.59172091
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18422341 0.86274294 0.51966287
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92392281 0.53984242 0.68036087
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78213192 0.20355665 0.55706866
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92144643 0.43070127 0.58600536
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70385769 0.43738595 0.51432920
0.75610681 0.09888873 0.35983687
0.66359413 0.10926305 0.65319689
0.50556279 0.18734401 0.33793061
0.38926285 0.15233414 0.66169064
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83673469 0.72039736 0.58619452
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88047834 0.98046027 0.59511971
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69049439 0.90691864 0.51927628
0.77352252 0.62341383 0.35978652
0.67169703 0.58136787 0.65313419
0.51748812 0.68283444 0.33422597
0.42858993 0.60013829 0.67408864
0.55156856 0.35249790 0.69521655
0.53772443 0.27198281 0.58311565
0.83563619 0.78293509 0.69939045
0.12120330 0.36839289 0.67341772
0.18262437 0.64990197 0.63178434
0.67450555 0.53063540 0.76186544
0.44058346 0.57518424 0.77149575
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
0.61167866 0.22808110 0.56099111
0.07765314 0.01453043 0.61888651
0.77538028 0.86192703 0.69542833
0.14990325 0.27212316 0.67381068
0.13084209 0.60954252 0.66308286
0.77188605 0.52729463 0.75247007
0.50419639 0.62123335 0.79780661
0.38056367 0.63784748 0.74993525
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93230462 0.85251633 14.24979944
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34115748 3.36774028 12.56176130
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26711313 5.75892226 14.43860897
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34639584 8.16907174 12.62308255
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88819347 1.22269642 14.47786885
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.14695750 3.45863501 12.55752979
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97594829 6.42889863 15.27235419
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17057237 8.35510260 12.76843608
9.39912074 3.79170054 15.25040479
5.23192361 2.19871967 15.25387022
5.53789340 5.07517540 16.50868276
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92907925 1.79411309 12.90365666
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43349671 4.23405983 13.94180792
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90662900 3.95400340 12.03173253
2.57870011 0.69806233 8.34730206
1.45369615 0.69153363 14.91343393
0.11020612 1.42343886 7.87481402
8.73287742 2.26749381 15.44119115
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70706508 6.68807503 13.16399863
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64276105 9.18736575 13.86264813
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79513186 8.40684329 12.17449543
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00299952 5.26039729 15.93927675
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62134371 1.98352114 13.05082630
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97886888 4.19689100 13.72874605
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85861457 4.26202866 12.04953991
7.36774671 0.96360343 8.43014304
6.46627355 1.06469412 15.30288772
4.92636561 1.82553998 7.91693019
3.79310177 1.48439261 15.50187657
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.15341057 7.01978240 13.73317763
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57966270 9.55391862 13.94227413
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72839829 8.83730544 12.16543852
7.53745096 6.07474385 8.42896346
6.54523080 5.66503456 15.30141880
5.04256984 6.65375729 7.83013907
4.17631743 5.84793954 15.79233295
5.37466055 3.43485234 16.28731086
5.23975892 2.65028754 13.66104685
8.14270644 7.62917006 16.38509566
1.18104374 3.58973821 15.77661485
1.77955030 6.33285276 14.80124135
6.57259792 5.17068114 17.84873973
4.29318622 5.60477929 18.07435555
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
5.96039260 2.22249522 13.14272021
0.75667705 0.14158916 14.49907511
7.55555357 8.39889280 16.29227238
1.46070524 2.65165515 15.78582099
1.27496719 5.93957737 15.53449306
7.52150467 5.13812761 17.62862801
4.91305097 6.05349656 18.69075796
3.70833418 6.21538996 17.56924306
--------------------------------------------------------------------------------------------------------
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) : 0.4227187E+04 (-0.2387588E+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 = 46205.28831691
-Hartree energ DENC = -76314.29091401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23136205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01215707
eigenvalues EBANDS = -1937.11407556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.18676286 eV
energy without entropy = 4227.17460579 energy(sigma->0) = 4227.18271050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4655710E+04 (-0.4559006E+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 = 46205.28831691
-Hartree energ DENC = -76314.29091401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23136205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02256928
eigenvalues EBANDS = -6592.83497344
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.52372282 eV
energy without entropy = -428.54629210 energy(sigma->0) = -428.53124591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5139323E+03 (-0.5116978E+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 = 46205.28831691
-Hartree energ DENC = -76314.29091401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23136205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08092561
eigenvalues EBANDS = -7106.82565737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.45605041 eV
energy without entropy = -942.53697602 energy(sigma->0) = -942.48302561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1231340E+02 (-0.1226660E+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 = 46205.28831691
-Hartree energ DENC = -76314.29091401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23136205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08752622
eigenvalues EBANDS = -7119.14565363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.76944606 eV
energy without entropy = -954.85697228 energy(sigma->0) = -954.79862147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4056737E+00 (-0.4051452E+00)
number of electron 559.9999938 magnetization
augmentation part 51.8811293 magnetization
Broyden mixing:
rms(total) = 0.81082E+01 rms(broyden)= 0.81026E+01
rms(prec ) = 0.84203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -76314.29091401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.23136205
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08622053
eigenvalues EBANDS = -7119.55002161
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.17511974 eV
energy without entropy = -955.26134026 energy(sigma->0) = -955.20385991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079562E+03 (-0.4695338E+02)
number of electron 559.9999947 magnetization
augmentation part 42.2511418 magnetization
Broyden mixing:
rms(total) = 0.37451E+01 rms(broyden)= 0.37428E+01
rms(prec ) = 0.37786E+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 = 46205.28831691
-Hartree energ DENC = -77633.37107675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.94725421
PAW double counting = 45818.21539756 -45421.53069635
entropy T*S EENTRO = 0.11896581
eigenvalues EBANDS = -5752.60426958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.21893720 eV
energy without entropy = -847.33790301 energy(sigma->0) = -847.25859247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4909216E+00 (-0.1479531E+01)
number of electron 559.9999938 magnetization
augmentation part 41.5610903 magnetization
Broyden mixing:
rms(total) = 0.14643E+01 rms(broyden)= 0.14640E+01
rms(prec ) = 0.14953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
1.2743 1.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -77853.96004142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06879227
PAW double counting = 65312.00153760 -64914.99002658
entropy T*S EENTRO = 0.11243771
eigenvalues EBANDS = -5542.96620305
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.72801558 eV
energy without entropy = -846.84045329 energy(sigma->0) = -846.76549482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3804
total energy-change (2. order) : 0.3073349E+00 (-0.1274090E+00)
number of electron 559.9999946 magnetization
augmentation part 41.7774389 magnetization
Broyden mixing:
rms(total) = 0.63223E+00 rms(broyden)= 0.63195E+00
rms(prec ) = 0.65520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
2.1990 1.0428 1.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -77967.43079591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.95928783
PAW double counting = 75177.98145768 -74781.00220244
entropy T*S EENTRO = 0.09608648
eigenvalues EBANDS = -5433.03000221
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42068067 eV
energy without entropy = -846.51676714 energy(sigma->0) = -846.45270949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3660
total energy-change (2. order) : 0.1258396E+00 (-0.1020043E+00)
number of electron 559.9999943 magnetization
augmentation part 41.7358393 magnetization
Broyden mixing:
rms(total) = 0.16708E+00 rms(broyden)= 0.16689E+00
rms(prec ) = 0.18209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
2.4596 1.0977 1.0977 0.8175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78081.53733164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.59335269
PAW double counting = 81585.32899376 -81188.79689783
entropy T*S EENTRO = 0.03834329
eigenvalues EBANDS = -5322.92678922
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.29484105 eV
energy without entropy = -846.33318434 energy(sigma->0) = -846.30762215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.1634012E-01 (-0.3212715E-01)
number of electron 559.9999941 magnetization
augmentation part 41.6784312 magnetization
Broyden mixing:
rms(total) = 0.11354E+00 rms(broyden)= 0.11329E+00
rms(prec ) = 0.12601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2573
2.4987 1.1843 1.0902 0.7567 0.7567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78127.17375618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19867213
PAW double counting = 82849.44078728 -82453.01297742
entropy T*S EENTRO = 0.05116114
eigenvalues EBANDS = -5278.78787579
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.27850093 eV
energy without entropy = -846.32966207 energy(sigma->0) = -846.29555464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) : 0.1036149E-01 (-0.5129575E-02)
number of electron 559.9999943 magnetization
augmentation part 41.6780518 magnetization
Broyden mixing:
rms(total) = 0.87273E-01 rms(broyden)= 0.86951E-01
rms(prec ) = 0.98271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
2.5213 1.3932 1.0365 0.9257 0.9257 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78137.17500070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.40245207
PAW double counting = 82739.18089524 -82342.70403324
entropy T*S EENTRO = 0.05879720
eigenvalues EBANDS = -5269.03673791
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26813944 eV
energy without entropy = -846.32693664 energy(sigma->0) = -846.28773851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) : 0.1388401E-01 (-0.1727164E-02)
number of electron 559.9999942 magnetization
augmentation part 41.6783661 magnetization
Broyden mixing:
rms(total) = 0.50295E-01 rms(broyden)= 0.50116E-01
rms(prec ) = 0.63928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.4831 1.9414 1.0175 1.0175 0.9708 0.8411 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78150.48225659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55364202
PAW double counting = 82534.78989797 -82138.25336331
entropy T*S EENTRO = 0.08064608
eigenvalues EBANDS = -5255.94830949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25425543 eV
energy without entropy = -846.33490150 energy(sigma->0) = -846.28113745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4029
total energy-change (2. order) : 0.2197662E-01 ( 0.1896799E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6782132 magnetization
Broyden mixing:
rms(total) = 0.43952E-01 rms(broyden)= 0.43809E-01
rms(prec ) = 0.61771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1574
2.4546 2.0413 1.0229 1.0229 0.9217 0.6641 0.6641 0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78160.16909528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65511137
PAW double counting = 82318.78967913 -81922.20543535
entropy T*S EENTRO = 0.12153498
eigenvalues EBANDS = -5246.42956155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23227880 eV
energy without entropy = -846.35381378 energy(sigma->0) = -846.27279046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3760713E-02 (-0.2848626E-02)
number of electron 559.9999943 magnetization
augmentation part 41.6780940 magnetization
Broyden mixing:
rms(total) = 0.49151E-01 rms(broyden)= 0.48855E-01
rms(prec ) = 0.57949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0929
2.5046 1.9962 1.0048 1.0048 0.9984 0.9984 0.4306 0.4490 0.4490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78161.83490469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67241245
PAW double counting = 82299.79691442 -81903.20438559
entropy T*S EENTRO = 0.12431984
eigenvalues EBANDS = -5244.78836242
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22851809 eV
energy without entropy = -846.35283793 energy(sigma->0) = -846.26995804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.1256149E-02 (-0.1369335E-02)
number of electron 559.9999942 magnetization
augmentation part 41.6749563 magnetization
Broyden mixing:
rms(total) = 0.34586E-01 rms(broyden)= 0.34322E-01
rms(prec ) = 0.49048E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1121
2.5262 1.7860 1.2595 1.2595 1.0415 0.9254 0.9254 0.5174 0.5174 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78168.77179462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74316753
PAW double counting = 82256.19165788 -81859.58863774
entropy T*S EENTRO = 0.12691767
eigenvalues EBANDS = -5237.93406057
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22726194 eV
energy without entropy = -846.35417962 energy(sigma->0) = -846.26956783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) : 0.8684319E-03 (-0.9141749E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6785152 magnetization
Broyden mixing:
rms(total) = 0.36594E-01 rms(broyden)= 0.36220E-01
rms(prec ) = 0.46202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
2.6028 2.6028 1.0743 1.0743 1.0402 1.0402 0.9511 0.9511 0.4904 0.4904
0.3367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78178.18136397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.77772601
PAW double counting = 82206.14565588 -81809.51954686
entropy T*S EENTRO = 0.13065933
eigenvalues EBANDS = -5228.58501180
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22639351 eV
energy without entropy = -846.35705284 energy(sigma->0) = -846.26994662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.5886448E-03 (-0.7878240E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6758116 magnetization
Broyden mixing:
rms(total) = 0.32158E-01 rms(broyden)= 0.32090E-01
rms(prec ) = 0.43222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.5840 2.5840 1.1806 1.1806 1.0672 1.0672 0.9056 0.9056 0.6644 0.4842
0.4842 0.3433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78190.09321345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86339113
PAW double counting = 82103.64689156 -81706.99789339
entropy T*S EENTRO = 0.13443425
eigenvalues EBANDS = -5216.78608015
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22698215 eV
energy without entropy = -846.36141640 energy(sigma->0) = -846.27179357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7301925E-03 (-0.5454868E-03)
number of electron 559.9999943 magnetization
augmentation part 41.6755921 magnetization
Broyden mixing:
rms(total) = 0.13524E-01 rms(broyden)= 0.13368E-01
rms(prec ) = 0.18696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1312
2.7140 2.5450 1.4531 1.4531 1.1015 1.1015 0.8613 0.8613 0.6584 0.6584
0.4746 0.4746 0.3483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78192.71434055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86635828
PAW double counting = 82110.20149759 -81713.55178308
entropy T*S EENTRO = 0.13397142
eigenvalues EBANDS = -5214.16744351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22625196 eV
energy without entropy = -846.36022338 energy(sigma->0) = -846.27090910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2128716E-02 (-0.1567899E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6758995 magnetization
Broyden mixing:
rms(total) = 0.93479E-02 rms(broyden)= 0.92025E-02
rms(prec ) = 0.13480E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
3.2586 2.5904 1.6000 1.6000 1.1078 1.1078 0.8739 0.8739 0.8129 0.8129
0.5891 0.4737 0.4737 0.3444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78199.24719339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88213697
PAW double counting = 82118.16203023 -81721.50881578
entropy T*S EENTRO = 0.13495503
eigenvalues EBANDS = -5207.65698166
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22838068 eV
energy without entropy = -846.36333571 energy(sigma->0) = -846.27336569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.3790492E-02 (-0.2073714E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6752238 magnetization
Broyden mixing:
rms(total) = 0.10973E-01 rms(broyden)= 0.10934E-01
rms(prec ) = 0.14767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1892
3.5888 2.6073 2.0576 1.1264 1.1264 1.1114 1.0514 1.0514 0.7336 0.7336
0.6696 0.6696 0.4826 0.4826 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78209.12588311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91357803
PAW double counting = 82110.99819361 -81714.34048535
entropy T*S EENTRO = 0.13745268
eigenvalues EBANDS = -5197.82051492
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23217117 eV
energy without entropy = -846.36962385 energy(sigma->0) = -846.27798873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1954029E-02 (-0.1362406E-03)
number of electron 559.9999942 magnetization
augmentation part 41.6755163 magnetization
Broyden mixing:
rms(total) = 0.65267E-02 rms(broyden)= 0.64786E-02
rms(prec ) = 0.76368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
3.8675 2.6089 2.0704 1.1976 1.1976 1.0563 1.0563 1.0678 0.7059 0.7059
0.6678 0.6678 0.4746 0.4746 0.5203 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78213.13848919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92041091
PAW double counting = 82134.56931821 -81737.91477925
entropy T*S EENTRO = 0.13866055
eigenvalues EBANDS = -5193.81473433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23412520 eV
energy without entropy = -846.37278575 energy(sigma->0) = -846.28034538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) :-0.8683957E-03 (-0.7608483E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6747454 magnetization
Broyden mixing:
rms(total) = 0.10369E-01 rms(broyden)= 0.10294E-01
rms(prec ) = 0.13585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
4.0663 2.5674 2.3305 1.3772 1.3772 0.7368 0.7368 1.0663 0.9578 0.9578
0.8872 0.7614 0.7614 0.4754 0.4754 0.5615 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78214.24938256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92560609
PAW double counting = 82134.85295329 -81738.19867025
entropy T*S EENTRO = 0.13876210
eigenvalues EBANDS = -5192.70975017
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23499359 eV
energy without entropy = -846.37375570 energy(sigma->0) = -846.28124763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.9181274E-03 (-0.2598965E-04)
number of electron 559.9999943 magnetization
augmentation part 41.6753292 magnetization
Broyden mixing:
rms(total) = 0.11232E-01 rms(broyden)= 0.11224E-01
rms(prec ) = 0.14875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2840
5.3032 2.6141 2.4725 1.4998 1.4998 0.7973 0.7973 1.0101 1.0101 1.0238
1.0238 0.8133 0.8133 0.4756 0.4756 0.5682 0.5682 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78215.62142531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92380537
PAW double counting = 82146.32692313 -81749.67240787
entropy T*S EENTRO = 0.13870464
eigenvalues EBANDS = -5191.33699958
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23591172 eV
energy without entropy = -846.37461636 energy(sigma->0) = -846.28214660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2922
total energy-change (2. order) :-0.7937129E-03 (-0.9571606E-05)
number of electron 559.9999943 magnetization
augmentation part 41.6752411 magnetization
Broyden mixing:
rms(total) = 0.80921E-02 rms(broyden)= 0.80879E-02
rms(prec ) = 0.10666E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3044
5.8125 2.5999 2.5999 1.4387 1.4387 1.1451 1.1451 0.7869 0.7869 1.0583
1.0583 0.8488 0.7786 0.7786 0.4759 0.4759 0.6048 0.6048 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78217.35968529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92623585
PAW double counting = 82150.95207296 -81754.29879464
entropy T*S EENTRO = 0.13860800
eigenvalues EBANDS = -5189.60063021
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23670543 eV
energy without entropy = -846.37531343 energy(sigma->0) = -846.28290810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) :-0.4087960E-03 (-0.7723613E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6749484 magnetization
Broyden mixing:
rms(total) = 0.46056E-02 rms(broyden)= 0.45818E-02
rms(prec ) = 0.57273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
6.2983 2.7868 2.4872 1.2146 1.2146 1.3000 1.3000 1.2586 1.2586 0.8360
0.8360 0.8749 0.7503 0.7503 0.4756 0.4756 0.6421 0.6421 0.6141 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78218.25498249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92843696
PAW double counting = 82153.20333191 -81756.55172086
entropy T*S EENTRO = 0.13852146
eigenvalues EBANDS = -5188.70618912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23711423 eV
energy without entropy = -846.37563569 energy(sigma->0) = -846.28328805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2778
total energy-change (2. order) :-0.2541933E-03 (-0.7757563E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6747140 magnetization
Broyden mixing:
rms(total) = 0.13699E-02 rms(broyden)= 0.13043E-02
rms(prec ) = 0.15430E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
6.5318 2.6492 2.3765 2.3765 1.3515 1.3515 0.8788 0.8788 1.0871 1.0871
0.8452 0.8452 0.8521 0.8521 0.8682 0.4757 0.4757 0.6183 0.6183 0.5995
0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78218.81771035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92923679
PAW double counting = 82150.94721238 -81754.29652755
entropy T*S EENTRO = 0.13861147
eigenvalues EBANDS = -5188.14367907
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23736842 eV
energy without entropy = -846.37597990 energy(sigma->0) = -846.28357225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.1224867E-03 (-0.1522159E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6748780 magnetization
Broyden mixing:
rms(total) = 0.78136E-03 rms(broyden)= 0.76876E-03
rms(prec ) = 0.90297E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
6.8089 2.9294 2.4510 1.9687 1.5464 1.5464 1.1513 1.1513 0.8300 0.8300
1.1366 1.0478 1.0478 0.7879 0.7879 0.8711 0.4757 0.4757 0.6003 0.6003
0.5792 0.3454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78218.97376406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92761521
PAW double counting = 82147.44150845 -81750.78996572
entropy T*S EENTRO = 0.13861263
eigenvalues EBANDS = -5187.98698532
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23749091 eV
energy without entropy = -846.37610354 energy(sigma->0) = -846.28369512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1108373E-03 (-0.1805084E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6749266 magnetization
Broyden mixing:
rms(total) = 0.17409E-02 rms(broyden)= 0.17295E-02
rms(prec ) = 0.22360E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
7.3005 2.7308 2.4890 2.4890 2.4173 1.3259 1.3259 0.8357 0.8357 0.9721
0.9721 1.0424 1.0053 1.0053 0.8871 0.7991 0.7991 0.4757 0.4757 0.3454
0.5939 0.5939 0.5733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78219.19999421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92689786
PAW double counting = 82148.83535990 -81752.18411830
entropy T*S EENTRO = 0.13862321
eigenvalues EBANDS = -5187.75985811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23760175 eV
energy without entropy = -846.37622495 energy(sigma->0) = -846.28380948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4261611E-04 (-0.1239055E-05)
number of electron 559.9999942 magnetization
augmentation part 41.6749748 magnetization
Broyden mixing:
rms(total) = 0.10193E-02 rms(broyden)= 0.10162E-02
rms(prec ) = 0.11532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
7.6350 3.2355 2.5088 2.5088 1.8944 1.3679 1.3679 1.1107 1.1107 0.8225
0.8225 1.0734 1.0734 1.1031 0.7879 0.7879 0.8407 0.3454 0.4757 0.4757
0.5921 0.5921 0.6261 0.6005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78219.30415537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92703571
PAW double counting = 82148.49992447 -81751.84842493
entropy T*S EENTRO = 0.13865405
eigenvalues EBANDS = -5187.65616620
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23764436 eV
energy without entropy = -846.37629842 energy(sigma->0) = -846.28386238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1685380E-04 (-0.3527309E-06)
number of electron 559.9999942 magnetization
augmentation part 41.6749618 magnetization
Broyden mixing:
rms(total) = 0.64345E-03 rms(broyden)= 0.64267E-03
rms(prec ) = 0.74705E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3837
7.6489 3.2106 2.4798 2.4798 1.9447 1.4034 1.4034 1.1535 1.1535 1.1358
1.0678 1.0678 0.8212 0.8212 0.8789 0.7869 0.7869 0.3454 0.4757 0.4757
0.5781 0.6045 0.6045 0.6317 0.6317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78219.29296982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92711435
PAW double counting = 82148.72511879 -81752.07367845
entropy T*S EENTRO = 0.13859273
eigenvalues EBANDS = -5187.66732671
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23766122 eV
energy without entropy = -846.37625395 energy(sigma->0) = -846.28385879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4869493E-05 (-0.2663609E-06)
number of electron 559.9999942 magnetization
augmentation part 41.6749618 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46205.28831691
-Hartree energ DENC = -78219.28812390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92736834
PAW double counting = 82149.05627617 -81752.40480891
entropy T*S EENTRO = 0.13856871
eigenvalues EBANDS = -5187.67243438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23766609 eV
energy without entropy = -846.37623479 energy(sigma->0) = -846.28385566
--------------------------------------------------------------------------------------------------------
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 -90.0716 2 -90.0781 3 -90.1120 4 -89.8449 5 -89.8841
6 -90.0464 7 -90.2550 8 -89.9697 9 -90.0131 10 -89.8131
11 -89.8460 12 -90.2293 13 -90.0440 14 -90.1298 15 -90.2174
16 -90.0343 17 -91.0265 18 -89.8486 19 -90.1900 20 -90.0051
21 -90.3121 22 -89.9883 23 -89.9290 24 -90.4311 25 -89.8497
26 -90.3629 27 -90.0163 28 -91.0763 29 -90.6656 30 -90.4540
31 -90.5117 32 -75.3951 33 -76.1009 34 -75.9415 35 -75.9319
36 -76.3944 37 -75.8952 38 -75.9276 39 -75.7085 40 -75.9164
41 -76.0960 42 -75.9374 43 -75.6208 44 -75.9474 45 -76.2006
46 -75.9209 47 -76.5670 48 -75.3735 49 -75.8349 50 -75.8889
51 -75.9762 52 -76.3835 53 -75.9963 54 -75.9543 55 -76.0725
56 -75.9213 57 -76.1230 58 -75.9332 59 -76.1827 60 -75.8727
61 -75.8176 62 -76.4242 63 -75.3832 64 -76.2838 65 -75.8946
66 -76.7595 67 -76.4257 68 -76.2036 69 -75.8735 70 -76.4583
71 -75.9287 72 -76.2054 73 -75.9241 74 -76.3540 75 -76.0036
76 -76.5503 77 -76.0482 78 -76.1878 79 -75.3775 80 -75.8630
81 -75.8605 82 -76.3571 83 -76.4297 84 -75.9962 85 -75.9217
86 -76.7510 87 -75.9365 88 -76.3450 89 -75.9343 90 -76.3112
91 -75.8988 92 -75.7418 93 -75.9268 94 -75.8013 95 -76.1230
96 -76.3497 97 -76.1566 98 -76.2458 99 -75.8264 100 -75.5227
101 -77.6245 102 -38.8781 103 -40.6272 104 -38.8891 105 -40.6112
106 -38.8603 107 -40.6517 108 -38.8750 109 -40.6578 110 -40.2618
111 -40.1653 112 -40.4573 113 -40.1273 114 -39.9782 115 -39.7711
116 -40.9985 117 -40.8918
E-fermi : -2.2263 XC(G=0): -6.1295 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.2269 2.00000
3 -21.6670 2.00000
4 -21.6341 2.00000
5 -21.5040 2.00000
6 -21.4612 2.00000
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238 -3.3655 2.00000
239 -3.3609 2.00000
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241 -3.3189 2.00000
242 -3.3136 2.00000
243 -3.2906 2.00000
244 -3.2648 2.00000
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247 -3.1973 2.00000
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249 -3.1306 2.00000
250 -3.1162 2.00000
251 -3.0997 2.00000
252 -3.0823 2.00000
253 -3.0674 2.00000
254 -3.0660 2.00000
255 -3.0200 2.00000
256 -2.9935 2.00000
257 -2.9616 2.00000
258 -2.9354 2.00001
259 -2.9113 2.00001
260 -2.9088 2.00002
261 -2.8933 2.00003
262 -2.8795 2.00004
263 -2.8547 2.00008
264 -2.8287 2.00017
265 -2.8084 2.00031
266 -2.7862 2.00055
267 -2.7522 2.00128
268 -2.6909 2.00493
269 -2.6666 2.00791
270 -2.6230 2.01686
271 -2.6006 2.02367
272 -2.5366 2.05063
273 -2.4801 2.07035
274 -2.4668 2.07076
275 -2.4564 2.06905
276 -2.4387 2.06082
277 -2.3839 1.97387
278 -2.3631 1.90838
279 -2.3233 1.72348
280 -2.3206 1.70818
281 2.6105 -0.00000
282 3.1696 0.00000
283 3.5631 0.00000
284 3.9203 0.00000
285 4.4188 0.00000
286 4.4521 0.00000
287 4.4653 0.00000
288 4.5588 0.00000
289 4.6528 0.00000
290 4.8520 0.00000
291 4.8713 0.00000
292 5.0657 0.00000
293 5.1658 0.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 483.59719 483.59719 483.59719
Ewald 57791.81888 57500.50584-69087.22478 0.16202 349.06470 -142.20756
Hartree 67814.14436 67306.74807-56901.85881 55.72683 373.27085 -80.39199
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Total -18.4775919 -26.7715588 -41.6666528 8.1257713 -0.2118032 -0.7870404
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VOLUME and BASIS-vectors are now :
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-----------------------------------------------------------------------------------------------
-.108E+03 -.822E+02 0.813E+02 0.568E-13 0.213E-12 -.227E-12 0.108E+03 0.822E+02 -.814E+02 -.268E-02 0.165E-02 0.160E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.013092 0.086091 -0.000477
3.61639 1.20186 7.19583 -0.074531 -0.050072 -0.012580
2.93230 0.85252 14.24980 0.076630 -0.028463 -0.040155
0.95336 3.86737 3.50655 -0.037393 0.006194 0.086590
0.88511 3.71588 10.83686 -0.181832 0.387783 -0.818158
3.39957 3.60760 5.35624 0.011585 0.014454 0.041198
3.34116 3.36774 12.56176 0.034829 -0.164519 0.021572
1.23036 6.14443 8.94875 -0.077248 -0.170730 0.101141
3.67381 6.07690 7.18436 -0.012246 0.006603 0.110345
3.26711 5.75892 14.43861 -0.013684 0.089203 0.073317
1.08088 8.72505 3.43409 0.000263 -0.006131 0.086843
0.83505 8.52989 10.86021 0.322059 -0.176975 -0.118582
3.47900 8.48857 5.35309 -0.000424 -0.053377 0.070170
3.34640 8.16907 12.62308 0.025834 0.039310 0.076568
6.06295 1.68164 9.06016 0.064998 -0.077036 -0.263647
8.44711 0.95776 7.22042 0.088333 -0.008204 -0.062542
7.88819 1.22270 14.47787 0.012128 0.034593 0.095536
5.78885 3.58967 3.47989 0.012454 0.014104 0.059790
5.82152 4.13223 10.79981 -0.225402 0.908985 -0.299289
8.22723 3.38064 5.37634 0.035144 0.026773 0.082631
8.14696 3.45864 12.55753 0.049703 0.004785 0.123293
6.13485 6.60862 9.02305 -0.032799 -0.099051 0.068168
8.50944 5.88563 7.14719 0.048548 0.033177 0.076964
7.97595 6.42890 15.27235 -0.135058 -0.106282 0.072653
5.86005 8.46696 3.45793 0.008374 0.020526 0.081780
5.72428 9.00627 10.85230 0.319905 -0.667964 0.467388
8.32562 8.27961 5.30484 0.008650 -0.023164 0.092274
8.17057 8.35510 12.76844 0.077549 0.014937 0.036938
9.39912 3.79170 15.25040 0.063430 -0.030496 0.082410
5.23192 2.19872 15.25387 0.028369 0.141919 0.102064
5.53789 5.07518 16.50868 -0.082875 -0.001522 0.017692
0.67119 0.16173 2.42132 -0.004293 -0.013373 -0.035385
0.76780 0.29346 10.27278 -0.103524 -0.025486 -0.003891
2.91128 2.35946 6.28834 0.001701 0.028270 -0.005756
2.92908 1.79411 12.90366 0.051949 0.081963 0.027638
1.47831 2.63152 2.52086 0.014797 0.003742 -0.044988
1.49556 2.70844 9.72226 -0.041632 -0.141103 -0.062465
4.04844 4.78404 6.27610 0.015845 -0.104770 -0.056208
3.43350 4.23406 13.94181 0.073279 0.026314 0.031446
4.50654 3.02370 4.31286 0.054784 -0.025266 -0.038888
4.34341 3.66693 11.26079 -0.488341 -0.678076 1.213973
2.14386 4.25717 4.55451 -0.069114 0.018986 -0.044924
1.90663 3.95400 12.03173 0.038273 0.022439 0.071365
2.57870 0.69806 8.34730 0.035561 -0.003878 -0.019714
1.45370 0.69153 14.91343 -0.166429 -0.039537 -0.030429
0.11021 1.42344 7.87481 -0.028532 0.019973 -0.016604
8.73288 2.26749 15.44119 -0.007287 0.069131 -0.023212
0.46855 5.08377 2.57039 0.015624 -0.002959 -0.020199
0.66453 5.14960 10.10374 -0.268738 0.130832 -0.369681
2.97805 7.24526 6.28421 -0.019605 0.083590 -0.061375
3.70707 6.68808 13.16400 0.054767 -0.025594 0.030895
1.58928 7.44464 2.49881 0.010769 -0.013696 -0.038205
1.37728 7.59736 9.65529 -0.042531 0.128588 0.057732
4.08337 9.68223 6.28579 0.019053 -0.051557 -0.026421
3.64276 9.18737 13.86265 -0.008169 -0.018663 -0.037380
4.61780 7.90053 4.34818 0.050561 0.008567 -0.033887
4.25961 8.49336 11.33067 0.263372 0.138416 -0.266933
2.24916 9.12422 4.50229 -0.062778 0.025329 -0.044329
1.79513 8.40684 12.17450 0.039647 -0.006631 0.030196
2.67365 5.63953 8.39714 0.047173 0.021792 -0.057625
0.25361 6.27231 7.66067 -0.000167 0.049614 -0.058929
9.00300 5.26040 15.93928 0.036112 -0.068383 -0.089692
5.41072 9.63904 2.44869 0.023718 -0.015081 -0.029572
5.58200 0.79556 10.34351 0.077582 -0.057867 0.276295
7.93904 1.91280 6.00913 -0.028076 0.051238 -0.010904
7.62134 1.98352 13.05083 -0.022511 0.048444 -0.058251
6.31234 2.32119 2.53686 -0.010876 -0.006821 -0.034317
6.39338 3.17739 9.61049 0.069743 -0.047187 0.226786
8.53974 4.34863 6.64330 -0.021936 -0.111160 -0.086945
8.97887 4.19689 13.72875 -0.017436 -0.017770 -0.049491
9.47558 3.22251 4.35528 0.090183 -0.020757 -0.075187
9.19630 3.19497 11.41241 1.018156 -0.334811 -1.647641
6.95325 3.96298 4.55802 -0.068823 0.016684 -0.047711
6.85861 4.26203 12.04954 -0.012740 0.024940 0.013927
7.36775 0.96360 8.43014 -0.113859 0.030923 0.092771
6.46627 1.06469 15.30289 0.069773 -0.031914 -0.061868
4.92637 1.82554 7.91693 0.060376 0.019067 0.078533
3.79310 1.48439 15.50188 -0.054808 -0.049511 -0.005652
5.37401 4.77851 2.47698 0.012387 0.009209 -0.045293
5.70209 5.65574 10.26315 -0.217492 0.040215 -0.327181
8.02405 6.79255 5.89061 -0.025889 0.079315 -0.062273
8.15341 7.01978 13.73318 0.129007 0.048610 -0.102298
6.35244 7.18407 2.51896 0.015426 0.003377 -0.034047
6.29235 8.10836 9.62738 -0.017401 0.146293 -0.018725
8.64195 9.21814 6.59683 0.000392 -0.055862 -0.041425
8.57966 9.55392 13.94227 -0.010919 0.037884 -0.040058
9.57290 8.14634 4.28435 0.097757 -0.007186 -0.071143
9.10077 8.08767 11.38626 -0.874698 0.462400 1.891806
7.05564 8.87635 4.48975 -0.085199 0.048303 -0.070522
6.72840 8.83731 12.16544 -0.009831 0.030482 0.011925
7.53745 6.07474 8.42896 -0.032043 -0.005994 0.000521
6.54523 5.66503 15.30142 -0.005751 -0.032614 -0.118482
5.04257 6.65376 7.83014 -0.015255 0.024774 -0.063592
4.17632 5.84794 15.79233 0.276445 0.005026 0.005288
5.37466 3.43485 16.28731 0.047339 -0.031290 -0.157798
5.23976 2.65029 13.66105 0.079050 -0.032505 -0.133490
8.14271 7.62917 16.38510 -0.048332 -0.051955 -0.104263
1.18104 3.58974 15.77661 -0.076348 0.035178 -0.031209
1.77955 6.33285 14.80124 -0.146447 0.054312 0.035325
6.57260 5.17068 17.84874 -0.174699 0.204192 -0.284242
4.29319 5.60478 18.07436 0.027825 -0.416747 0.258378
0.97890 1.10553 2.51757 -0.001103 -0.007259 0.006118
1.91994 2.91559 1.70414 0.005691 -0.010462 0.022014
0.90863 5.97807 2.57133 -0.003919 -0.014173 0.011624
2.02044 7.69333 1.66475 -0.000628 -0.009941 0.039417
5.74587 0.83143 2.53578 0.000752 -0.017821 -0.011806
6.68857 2.58671 1.68167 0.000134 -0.004229 0.025964
5.74850 5.70069 2.54215 0.005245 -0.011665 0.007775
6.74205 7.43679 1.66582 0.007681 -0.014536 0.033055
5.96039 2.22250 13.14272 -0.027803 0.067211 0.014914
0.75668 0.14159 14.49908 0.086173 0.065279 0.030510
7.55555 8.39889 16.29227 0.068443 -0.025490 -0.013783
1.46071 2.65166 15.78582 0.035987 -0.022724 0.008114
1.27497 5.93958 15.53449 0.052021 -0.021410 0.051386
7.52150 5.13813 17.62863 -0.038942 0.044207 0.009980
4.91305 6.05350 18.69076 -0.256674 0.005271 -0.109472
3.70833 6.21539 17.56924 0.148821 0.079883 0.308195
-----------------------------------------------------------------------------------
total drift: 0.064394 0.031967 0.060087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2376660876 eV
energy without entropy= -846.3762347944 energy(sigma->0) = -846.28385566
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.983 0.499 2.112
4 0.627 0.982 0.504 2.113
5 0.625 1.000 0.534 2.159
6 0.619 0.975 0.509 2.103
7 0.605 0.927 0.474 2.006
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.984 0.507 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.624 0.988 0.518 2.130
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.947 0.472 2.038
18 0.629 0.982 0.501 2.112
19 0.622 0.987 0.519 2.128
20 0.617 0.981 0.520 2.118
21 0.635 1.029 0.555 2.219
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.620 0.941 0.464 2.025
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.502 2.084
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 0.624 0.966 0.486 2.076
31 0.592 0.876 0.429 1.897
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.228
35 1.237 2.970 0.006 4.213
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 1.237 3.006 0.006 4.249
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.008 0.006 4.253
44 1.235 2.992 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.006 0.005 4.240
47 1.237 2.959 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.234 2.988 0.006 4.229
51 1.236 2.989 0.006 4.231
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 2.983 0.007 4.231
56 1.235 2.991 0.006 4.231
57 1.232 3.003 0.005 4.241
58 1.234 2.992 0.005 4.231
59 1.233 2.993 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.242 2.943 0.006 4.191
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.242 2.992 0.007 4.241
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.241 2.995 0.007 4.242
71 1.230 3.006 0.005 4.240
72 1.233 3.020 0.006 4.259
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.222
79 1.238 2.974 0.009 4.222
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.229 2.972 0.005 4.206
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 2.944 0.005 4.183
87 1.229 3.009 0.004 4.242
88 1.239 2.955 0.006 4.199
89 1.233 2.994 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.241 2.972 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.239 2.966 0.005 4.210
95 1.230 2.985 0.005 4.220
96 1.245 2.981 0.010 4.236
97 1.244 2.950 0.011 4.205
98 1.245 2.957 0.011 4.213
99 1.243 2.962 0.010 4.215
100 1.245 2.947 0.011 4.202
101 1.249 2.958 0.014 4.221
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.139 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.153 0.006 0.000 0.159
116 0.148 0.005 0.000 0.154
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.09 239.19 16.06 363.34
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): 1105.154
User time (sec): 882.915
System time (sec): 222.239
Elapsed time (sec): 1105.506
Maximum memory used (kb): 949844.
Average memory used (kb): N/A
Minor page faults: 329040
Major page faults: 0
Voluntary context switches: 24612