iterations/neb0_image05_iter80_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 03:34:16
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 1.66 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 1.63 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 1.61 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 47 1.65 76 1.65 86 1.66
18 0.594 0.368 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.597 0.424 0.461- 41 1.62 80 1.62 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 1.63 97 1.65 82 1.66 62 1.69
25 0.601 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.587 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.854 0.850 0.226- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.838 0.858 0.545- 90 1.63 82 1.65 88 1.69 86 1.73
29 0.965 0.389 0.651- 98 1.62 70 1.64 62 1.67 47 1.67
30 0.537 0.225 0.651- 95 1.62 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 1.73 101 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 1.66
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 0.434 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 1.61 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 0.437 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 1.73
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 1.63 26 1.66
91 0.774 0.623 0.360- 22 1.61 23 1.62
92 0.671 0.582 0.653- 24 1.63 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 1.73
95 0.551 0.352 0.695- 30 1.62 31 1.66
96 0.538 0.272 0.583- 110 0.98 30 1.66
97 0.835 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 0.440 0.576 0.772- 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 0.98
111 0.078 0.015 0.619- 45 0.97
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 0.753- 100 0.97
116 0.504 0.622 0.797- 101 0.98
117 0.380 0.639 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
0.301136260 0.087875830 0.608274180
0.097837850 0.396884080 0.149675610
0.090833690 0.381338180 0.462566510
0.348877110 0.370226080 0.228628800
0.342831490 0.345305370 0.536081190
0.126263950 0.630565070 0.381973250
0.377020630 0.623635060 0.306661370
0.335187930 0.590774540 0.616155890
0.110924510 0.895398760 0.146582620
0.085695800 0.875370290 0.463563250
0.357028540 0.871129810 0.228494140
0.343427140 0.838360170 0.538783190
0.622203930 0.172576020 0.386729050
0.866874770 0.098288940 0.308200490
0.809623030 0.125424160 0.618024560
0.594074430 0.368386390 0.148537670
0.597427490 0.424065810 0.460984870
0.844310140 0.346934370 0.229486500
0.836588500 0.355010910 0.536120180
0.629582630 0.678201850 0.385145050
0.873272220 0.604005720 0.305074550
0.818777570 0.659927370 0.652139370
0.601381020 0.868912000 0.147600060
0.587447680 0.924258020 0.463225340
0.854407730 0.849685990 0.226434890
0.838453250 0.857532430 0.544981370
0.964799350 0.388678660 0.650979310
0.536826240 0.225395080 0.651111910
0.568468350 0.520147770 0.704942200
0.068880470 0.016597420 0.103352750
0.078795040 0.030116140 0.438489050
0.298766660 0.242137380 0.268415090
0.300415700 0.184518380 0.550816460
0.151710360 0.270056660 0.107601940
0.153480100 0.277950270 0.414990090
0.415466680 0.490956790 0.267892510
0.352195570 0.434325850 0.594979110
0.462478430 0.310303500 0.184092420
0.445737650 0.376314110 0.480661710
0.220011690 0.436887430 0.194407420
0.195748470 0.405800060 0.513635540
0.264636230 0.071637870 0.356300840
0.149028910 0.070494230 0.636522330
0.011309780 0.146078830 0.336132900
0.896187100 0.232449560 0.659043740
0.048084850 0.521716000 0.109715960
0.068196260 0.528471950 0.431273550
0.305619540 0.743536570 0.268238630
0.380693020 0.687051740 0.561970010
0.163098530 0.763997970 0.106660480
0.141341520 0.779670260 0.412131620
0.419051070 0.993628100 0.268306190
0.373900880 0.942673540 0.591659940
0.473896150 0.810783380 0.185600020
0.437137360 0.871621810 0.483644420
0.230817350 0.936363140 0.192178080
0.184359170 0.862363600 0.519610690
0.274380060 0.578750610 0.358428320
0.026026410 0.643688400 0.326992240
0.923866160 0.539458760 0.680412890
0.555269620 0.989196100 0.104521440
0.572846940 0.081643320 0.441507980
0.814734990 0.196299270 0.256496980
0.782239950 0.203331280 0.557012500
0.647796590 0.238209030 0.108284560
0.656113790 0.326076100 0.410219240
0.876381810 0.446273250 0.283566260
0.921174260 0.430461950 0.585805250
0.972420920 0.330706880 0.185903040
0.943760340 0.327880310 0.487133410
0.713569880 0.406696550 0.194557140
0.703760900 0.437485000 0.514320310
0.756106810 0.098888730 0.359836870
0.663875380 0.109233930 0.653242980
0.505562790 0.187344010 0.337930610
0.389284760 0.152114790 0.661609550
0.551502030 0.490389150 0.105728730
0.585170850 0.580413760 0.438077880
0.823459700 0.697077910 0.251438030
0.836067110 0.720166420 0.586180220
0.651912480 0.737256710 0.107520710
0.645745510 0.832111690 0.410940420
0.886870190 0.946000990 0.281582690
0.880402880 0.980146470 0.595177350
0.982408670 0.836009010 0.182875660
0.933956330 0.829988440 0.486017190
0.724076780 0.910925840 0.191642820
0.690454100 0.906738150 0.519245960
0.773522520 0.623413830 0.359786520
0.671328340 0.581890890 0.653333540
0.517488120 0.682834440 0.334225970
0.429091150 0.599231140 0.673651380
0.550882010 0.351905980 0.695264420
0.537947250 0.271636020 0.582821730
0.835451320 0.783290280 0.699603600
0.120965360 0.368505210 0.673383530
0.182770140 0.649805280 0.631879470
0.674724580 0.529867840 0.762300260
0.440377900 0.576484660 0.771506500
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
0.611504100 0.227798810 0.561041340
0.078045490 0.014807320 0.618998530
0.774850520 0.861704960 0.695366250
0.149502890 0.272020130 0.673800200
0.130646710 0.609750270 0.662975500
0.771508380 0.527475440 0.752569290
0.504090180 0.622492470 0.797471530
0.380381970 0.639191740 0.749991430
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
0.30113626 0.08787583 0.60827418
0.09783785 0.39688408 0.14967561
0.09083369 0.38133818 0.46256651
0.34887711 0.37022608 0.22862880
0.34283149 0.34530537 0.53608119
0.12626395 0.63056507 0.38197325
0.37702063 0.62363506 0.30666137
0.33518793 0.59077454 0.61615589
0.11092451 0.89539876 0.14658262
0.08569580 0.87537029 0.46356325
0.35702854 0.87112981 0.22849414
0.34342714 0.83836017 0.53878319
0.62220393 0.17257602 0.38672905
0.86687477 0.09828894 0.30820049
0.80962303 0.12542416 0.61802456
0.59407443 0.36838639 0.14853767
0.59742749 0.42406581 0.46098487
0.84431014 0.34693437 0.22948650
0.83658850 0.35501091 0.53612018
0.62958263 0.67820185 0.38514505
0.87327222 0.60400572 0.30507455
0.81877757 0.65992737 0.65213937
0.60138102 0.86891200 0.14760006
0.58744768 0.92425802 0.46322534
0.85440773 0.84968599 0.22643489
0.83845325 0.85753243 0.54498137
0.96479935 0.38867866 0.65097931
0.53682624 0.22539508 0.65111191
0.56846835 0.52014777 0.70494220
0.06888047 0.01659742 0.10335275
0.07879504 0.03011614 0.43848905
0.29876666 0.24213738 0.26841509
0.30041570 0.18451838 0.55081646
0.15171036 0.27005666 0.10760194
0.15348010 0.27795027 0.41499009
0.41546668 0.49095679 0.26789251
0.35219557 0.43432585 0.59497911
0.46247843 0.31030350 0.18409242
0.44573765 0.37631411 0.48066171
0.22001169 0.43688743 0.19440742
0.19574847 0.40580006 0.51363554
0.26463623 0.07163787 0.35630084
0.14902891 0.07049423 0.63652233
0.01130978 0.14607883 0.33613290
0.89618710 0.23244956 0.65904374
0.04808485 0.52171600 0.10971596
0.06819626 0.52847195 0.43127355
0.30561954 0.74353657 0.26823863
0.38069302 0.68705174 0.56197001
0.16309853 0.76399797 0.10666048
0.14134152 0.77967026 0.41213162
0.41905107 0.99362810 0.26830619
0.37390088 0.94267354 0.59165994
0.47389615 0.81078338 0.18560002
0.43713736 0.87162181 0.48364442
0.23081735 0.93636314 0.19217808
0.18435917 0.86236360 0.51961069
0.27438006 0.57875061 0.35842832
0.02602641 0.64368840 0.32699224
0.92386616 0.53945876 0.68041289
0.55526962 0.98919610 0.10452144
0.57284694 0.08164332 0.44150798
0.81473499 0.19629927 0.25649698
0.78223995 0.20333128 0.55701250
0.64779659 0.23820903 0.10828456
0.65611379 0.32607610 0.41021924
0.87638181 0.44627325 0.28356626
0.92117426 0.43046195 0.58580525
0.97242092 0.33070688 0.18590304
0.94376034 0.32788031 0.48713341
0.71356988 0.40669655 0.19455714
0.70376090 0.43748500 0.51432031
0.75610681 0.09888873 0.35983687
0.66387538 0.10923393 0.65324298
0.50556279 0.18734401 0.33793061
0.38928476 0.15211479 0.66160955
0.55150203 0.49038915 0.10572873
0.58517085 0.58041376 0.43807788
0.82345970 0.69707791 0.25143803
0.83606711 0.72016642 0.58618022
0.65191248 0.73725671 0.10752071
0.64574551 0.83211169 0.41094042
0.88687019 0.94600099 0.28158269
0.88040288 0.98014647 0.59517735
0.98240867 0.83600901 0.18287566
0.93395633 0.82998844 0.48601719
0.72407678 0.91092584 0.19164282
0.69045410 0.90673815 0.51924596
0.77352252 0.62341383 0.35978652
0.67132834 0.58189089 0.65333354
0.51748812 0.68283444 0.33422597
0.42909115 0.59923114 0.67365138
0.55088201 0.35190598 0.69526442
0.53794725 0.27163602 0.58282173
0.83545132 0.78329028 0.69960360
0.12096536 0.36850521 0.67338353
0.18277014 0.64980528 0.63187947
0.67472458 0.52986784 0.76230026
0.44037790 0.57648466 0.77150650
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
0.61150410 0.22779881 0.56104134
0.07804549 0.01480732 0.61899853
0.77485052 0.86170496 0.69536625
0.14950289 0.27202013 0.67380020
0.13064671 0.60975027 0.66297550
0.77150838 0.52747544 0.75256929
0.50409018 0.62249247 0.79747153
0.38038197 0.63919174 0.74999143
position of ions in cartesian coordinates (Angst):
1.22250913 1.26131072 9.04343871
3.61638795 1.20185624 7.19583206
2.93436808 0.85629021 14.25045284
0.95336332 3.86736548 3.50655229
0.88511254 3.71588125 10.83686017
3.39957020 3.60760140 5.35624237
3.34065974 3.36476602 12.55913857
1.23035633 6.14442782 8.94874707
3.67380967 6.07689959 7.18436444
3.26617845 5.75669617 14.43510302
1.08088392 8.72505205 3.43409071
0.83504730 8.52988822 10.86021148
3.47900034 8.48856763 5.35308759
3.34646395 8.16924977 12.62244016
6.06295420 1.68163596 9.06016443
8.44710516 0.95775888 7.22042246
7.88922588 1.22217315 14.47888162
5.78885135 3.58967487 3.47989300
5.82152464 4.13223295 10.79980602
8.22722818 3.38063952 5.37633629
8.15198605 3.45933991 12.56005202
6.13485461 6.60861585 9.02305498
8.50944396 5.88562502 7.14718893
7.97843065 6.43054347 15.27811248
5.86004910 8.46695658 3.45792697
5.72427818 9.00626591 10.85229503
8.32562233 8.27961219 5.30484414
8.17015677 8.35607041 12.76764914
9.40131360 3.78740924 15.25093496
5.23100667 2.19632179 15.25404147
5.53933751 5.06848632 16.51516028
0.67119334 0.16173057 2.42131515
0.76780408 0.29346131 10.27278115
2.91127794 2.35946411 6.28834284
2.92734671 1.79800614 12.90435176
1.47831430 2.63151851 2.52086382
1.49555921 2.70843637 9.72225503
4.04844028 4.78404007 6.27610000
3.43190634 4.23221007 13.93898020
4.50653782 3.02369660 4.31285831
4.34341030 3.66692511 11.26078873
2.14386431 4.25717092 4.55451483
1.90743573 3.95424564 12.03328907
2.57870011 0.69806233 8.34730206
1.45218539 0.68691834 14.91224146
0.11020612 1.42343886 7.87481402
8.73273388 2.26506290 15.43986585
0.46855417 5.08376765 2.57039040
0.66452618 5.14959979 10.10373872
2.97805460 7.24525827 6.28420879
3.70959461 6.69485201 13.16565356
1.58928427 7.44464070 2.49880759
1.37727700 7.59735651 9.65528771
4.08336772 9.68223017 6.28579156
3.64340982 9.18571263 13.86121974
4.61779573 7.90053271 4.34817788
4.25960632 8.49336184 11.33066671
2.24915812 9.12422207 4.50228656
1.79645475 8.40314687 12.17327297
2.67364711 5.63953114 8.39714398
0.25360967 6.27230575 7.66066956
9.00244750 5.25665878 15.94049545
5.41072486 9.63904334 2.44869485
5.58200389 0.79555864 10.34350767
7.93903846 1.91280290 6.00912917
7.62239639 1.98132506 13.04951061
6.31233727 2.32118502 2.53685602
6.39338273 3.17738986 9.61048508
8.53974480 4.34862936 6.64329960
8.97621677 4.19455899 13.72405794
9.47558062 3.22251366 4.35527693
9.19630276 3.19497066 11.41240565
6.95325325 3.96298133 4.55802242
6.85767141 4.26299384 12.04933164
7.36774671 0.96360343 8.43014304
6.46901414 1.06441037 15.30396750
4.92636561 1.82553998 7.91693019
3.79331527 1.48225519 15.49997682
5.37401226 4.77850880 2.47697885
5.70209202 5.65573741 10.26314839
8.02405482 6.79255022 5.89060971
8.14690546 7.01753205 13.73284262
6.35244382 7.18406530 2.51896079
6.29235089 8.10836258 9.62738066
8.64194693 9.21813637 6.59682915
8.57892739 9.55086085 13.94362450
9.57290445 8.14633932 4.28435244
9.10076935 8.08767296 11.38625520
7.05563585 8.87635288 4.48974666
6.72800570 8.83554669 12.16472819
7.53745096 6.07474385 8.42896346
6.54163817 5.67013104 15.30608911
5.04256984 6.65375729 7.83013907
4.18120147 5.83909998 15.78208896
5.36797059 3.42908448 16.28843235
5.24193015 2.64690830 13.65416099
8.14090501 7.63263114 16.39008927
1.17872518 3.59083269 15.77581386
1.78097073 6.33191059 14.80347002
6.57473222 5.16320179 17.85892656
4.29118318 5.61745100 18.07460740
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
5.95869163 2.21974450 13.14389698
0.76050023 0.14428726 14.50169948
7.55039142 8.39672888 16.29081799
1.45680400 2.65065119 15.78557547
1.27306335 5.94160175 15.53197786
7.51782454 5.13988948 17.63095250
4.91201602 6.06576583 18.68290781
3.70656364 6.22848886 17.57055922
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1358 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.4227411E+04 (-0.2387674E+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 = 46198.29034747
-Hartree energ DENC = -76306.08652521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25821442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01322373
eigenvalues EBANDS = -1938.12458448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.41059233 eV
energy without entropy = 4227.39736861 energy(sigma->0) = 4227.40618442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4656024E+04 (-0.4559434E+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 = 46198.29034747
-Hartree energ DENC = -76306.08652521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25821442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02181871
eigenvalues EBANDS = -6594.15701984
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.61324804 eV
energy without entropy = -428.63506675 energy(sigma->0) = -428.62052094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5138990E+03 (-0.5116624E+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 = 46198.29034747
-Hartree energ DENC = -76306.08652521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25821442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07419414
eigenvalues EBANDS = -7108.10835566
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.51220843 eV
energy without entropy = -942.58640257 energy(sigma->0) = -942.53693981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1230901E+02 (-0.1226231E+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 = 46198.29034747
-Hartree energ DENC = -76306.08652521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25821442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08096050
eigenvalues EBANDS = -7120.42413216
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.82121857 eV
energy without entropy = -954.90217907 energy(sigma->0) = -954.84820540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4052239E+00 (-0.4046959E+00)
number of electron 559.9999914 magnetization
augmentation part 51.8888391 magnetization
Broyden mixing:
rms(total) = 0.81097E+01 rms(broyden)= 0.81041E+01
rms(prec ) = 0.84218E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -76306.08652521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.25821442
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.07967569
eigenvalues EBANDS = -7120.82807129
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.22644252 eV
energy without entropy = -955.30611821 energy(sigma->0) = -955.25300108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080220E+03 (-0.4696868E+02)
number of electron 559.9999925 magnetization
augmentation part 42.2566732 magnetization
Broyden mixing:
rms(total) = 0.37464E+01 rms(broyden)= 0.37441E+01
rms(prec ) = 0.37798E+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 = 46198.29034747
-Hartree energ DENC = -77625.27226223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1800.00476327
PAW double counting = 45821.44746777 -45424.77162990
entropy T*S EENTRO = 0.12298823
eigenvalues EBANDS = -5753.74327809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.20443249 eV
energy without entropy = -847.32742072 energy(sigma->0) = -847.24542857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4899337E+00 (-0.1470869E+01)
number of electron 559.9999921 magnetization
augmentation part 41.5665100 magnetization
Broyden mixing:
rms(total) = 0.14614E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.14916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
1.2744 1.2744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -77846.26586436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13669501
PAW double counting = 65325.33267077 -64928.33321036
entropy T*S EENTRO = 0.10700140
eigenvalues EBANDS = -5543.69930973
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.71449880 eV
energy without entropy = -846.82150021 energy(sigma->0) = -846.75016594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.3500672E+00 (-0.1855616E+00)
number of electron 559.9999923 magnetization
augmentation part 41.7915631 magnetization
Broyden mixing:
rms(total) = 0.61204E+00 rms(broyden)= 0.61198E+00
rms(prec ) = 0.63091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
1.0632 1.0632 2.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -77960.55885253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.01046077
PAW double counting = 75166.06084771 -74769.09799956
entropy T*S EENTRO = 0.02385806
eigenvalues EBANDS = -5432.81026453
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36443162 eV
energy without entropy = -846.38828969 energy(sigma->0) = -846.37238431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.1051235E+00 (-0.5626195E-01)
number of electron 559.9999923 magnetization
augmentation part 41.7205607 magnetization
Broyden mixing:
rms(total) = 0.11255E+00 rms(broyden)= 0.11248E+00
rms(prec ) = 0.12764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
2.4964 1.2776 1.0193 1.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78087.16141782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.41013185
PAW double counting = 82488.01145412 -82091.60558699
entropy T*S EENTRO = 0.03882015
eigenvalues EBANDS = -5310.96022787
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25930811 eV
energy without entropy = -846.29812826 energy(sigma->0) = -846.27224816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.7519925E-02 (-0.1740715E-01)
number of electron 559.9999920 magnetization
augmentation part 41.6715221 magnetization
Broyden mixing:
rms(total) = 0.10669E+00 rms(broyden)= 0.10635E+00
rms(prec ) = 0.11981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
2.5285 1.3140 1.0335 0.9141 0.5292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78125.96105344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46920859
PAW double counting = 82757.14103515 -82360.73605664
entropy T*S EENTRO = 0.06048543
eigenvalues EBANDS = -5273.23292573
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25178818 eV
energy without entropy = -846.31227361 energy(sigma->0) = -846.27194999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.1073254E-01 (-0.2628758E-02)
number of electron 559.9999922 magnetization
augmentation part 41.6791144 magnetization
Broyden mixing:
rms(total) = 0.69969E-01 rms(broyden)= 0.69558E-01
rms(prec ) = 0.81477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.5428 1.4904 1.0093 0.9257 0.9257 0.3611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78131.35989379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55640852
PAW double counting = 82701.62862338 -82305.18174328
entropy T*S EENTRO = 0.06723037
eigenvalues EBANDS = -5267.95919930
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24105564 eV
energy without entropy = -846.30828601 energy(sigma->0) = -846.26346576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.1133358E-01 (-0.4603018E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6819882 magnetization
Broyden mixing:
rms(total) = 0.50283E-01 rms(broyden)= 0.50157E-01
rms(prec ) = 0.66698E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
2.4795 2.0575 1.0084 1.0084 0.8643 0.8643 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78143.46926722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65665214
PAW double counting = 82483.55840727 -82087.04249747
entropy T*S EENTRO = 0.09109205
eigenvalues EBANDS = -5256.03162729
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22972206 eV
energy without entropy = -846.32081411 energy(sigma->0) = -846.26008608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.1759559E-01 (-0.2376398E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6822563 magnetization
Broyden mixing:
rms(total) = 0.44669E-01 rms(broyden)= 0.44507E-01
rms(prec ) = 0.57876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.4296 2.2715 1.0281 1.0281 0.9408 0.9408 0.3601 0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78150.18427370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71545701
PAW double counting = 82328.02653642 -81931.47489925
entropy T*S EENTRO = 0.11946557
eigenvalues EBANDS = -5249.42193098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21212647 eV
energy without entropy = -846.33159204 energy(sigma->0) = -846.25194833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3723
total energy-change (2. order) : 0.4160644E-02 (-0.3401096E-02)
number of electron 559.9999922 magnetization
augmentation part 41.6809487 magnetization
Broyden mixing:
rms(total) = 0.59442E-01 rms(broyden)= 0.59158E-01
rms(prec ) = 0.70882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.4283 2.4283 1.0334 1.0334 1.0185 1.0185 0.3693 0.3792 0.3792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78156.84058565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78008741
PAW double counting = 82256.67114334 -81860.09654604
entropy T*S EENTRO = 0.12523526
eigenvalues EBANDS = -5242.85481861
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20796583 eV
energy without entropy = -846.33320109 energy(sigma->0) = -846.24971091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.2682896E-02 (-0.1609806E-02)
number of electron 559.9999922 magnetization
augmentation part 41.6822730 magnetization
Broyden mixing:
rms(total) = 0.47365E-01 rms(broyden)= 0.47300E-01
rms(prec ) = 0.56541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.5047 2.3180 1.0935 1.0935 0.9814 0.9814 0.5753 0.5753 0.3782 0.3782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78165.75385923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83904240
PAW double counting = 82173.36922749 -81776.76537174
entropy T*S EENTRO = 0.12820534
eigenvalues EBANDS = -5234.03004564
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20528293 eV
energy without entropy = -846.33348827 energy(sigma->0) = -846.24801804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3849
total energy-change (2. order) :-0.1433786E-02 (-0.1888453E-02)
number of electron 559.9999921 magnetization
augmentation part 41.6822909 magnetization
Broyden mixing:
rms(total) = 0.38106E-01 rms(broyden)= 0.37633E-01
rms(prec ) = 0.52522E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.4789 2.4789 1.2674 1.2674 1.0419 1.0419 0.6914 0.5002 0.5002 0.3710
0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78172.28311113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86438191
PAW double counting = 82150.97721461 -81754.36333954
entropy T*S EENTRO = 0.12768317
eigenvalues EBANDS = -5227.53706420
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20671672 eV
energy without entropy = -846.33439989 energy(sigma->0) = -846.24927777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2688608E-02 (-0.1305770E-02)
number of electron 559.9999921 magnetization
augmentation part 41.6821613 magnetization
Broyden mixing:
rms(total) = 0.19297E-01 rms(broyden)= 0.19216E-01
rms(prec ) = 0.26552E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.8231 2.5799 1.1028 1.1028 1.3051 1.1203 0.9867 0.4903 0.4903 0.6122
0.4068 0.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78181.55033217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.91851870
PAW double counting = 82135.49983178 -81738.87605773
entropy T*S EENTRO = 0.13319373
eigenvalues EBANDS = -5218.33670088
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20402811 eV
energy without entropy = -846.33722184 energy(sigma->0) = -846.24842602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3570
total energy-change (2. order) :-0.1700083E-02 (-0.4800902E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6814300 magnetization
Broyden mixing:
rms(total) = 0.19678E-01 rms(broyden)= 0.19407E-01
rms(prec ) = 0.25999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1253
2.8916 2.5810 1.2755 1.2755 1.1001 1.1001 1.0042 1.0042 0.6502 0.4813
0.4813 0.4173 0.3659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78190.42675617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.95942002
PAW double counting = 82103.00140712 -81706.36251713
entropy T*S EENTRO = 0.13613690
eigenvalues EBANDS = -5209.52093739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20572819 eV
energy without entropy = -846.34186509 energy(sigma->0) = -846.25110716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1586421E-02 (-0.4954912E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6804618 magnetization
Broyden mixing:
rms(total) = 0.19383E-01 rms(broyden)= 0.19347E-01
rms(prec ) = 0.24488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
3.1036 2.5642 1.5056 1.5056 1.1397 1.1397 0.8136 0.8136 0.6685 0.6685
0.4829 0.4829 0.4095 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78194.77522742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97242877
PAW double counting = 82109.84427013 -81713.20351106
entropy T*S EENTRO = 0.13648242
eigenvalues EBANDS = -5205.18927592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20731461 eV
energy without entropy = -846.34379704 energy(sigma->0) = -846.25280875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.1282484E-02 (-0.1203675E-03)
number of electron 559.9999922 magnetization
augmentation part 41.6808775 magnetization
Broyden mixing:
rms(total) = 0.96154E-02 rms(broyden)= 0.95720E-02
rms(prec ) = 0.12487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
3.5551 2.5763 1.9370 1.3239 1.2090 1.2090 0.8603 0.8603 0.4838 0.4838
0.8514 0.7167 0.7167 0.4139 0.3656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78199.45849541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98065588
PAW double counting = 82114.61113079 -81717.96678086
entropy T*S EENTRO = 0.13740928
eigenvalues EBANDS = -5200.52003524
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20859710 eV
energy without entropy = -846.34600638 energy(sigma->0) = -846.25440019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.3336361E-02 (-0.1477537E-03)
number of electron 559.9999921 magnetization
augmentation part 41.6808361 magnetization
Broyden mixing:
rms(total) = 0.72936E-02 rms(broyden)= 0.71852E-02
rms(prec ) = 0.92383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
4.5000 2.6326 2.3592 1.2855 1.2855 0.9900 0.9900 1.0161 1.0161 0.4843
0.4843 0.7095 0.7095 0.6612 0.4146 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78206.60736984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99316579
PAW double counting = 82140.94264576 -81744.30031138
entropy T*S EENTRO = 0.13893448
eigenvalues EBANDS = -5193.38651672
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21193346 eV
energy without entropy = -846.35086794 energy(sigma->0) = -846.25824495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2027989E-02 (-0.8270335E-04)
number of electron 559.9999922 magnetization
augmentation part 41.6811612 magnetization
Broyden mixing:
rms(total) = 0.79353E-02 rms(broyden)= 0.78749E-02
rms(prec ) = 0.10297E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
4.8934 2.6724 2.3662 1.4977 1.4977 1.0780 1.0780 0.9507 0.9507 0.7216
0.7216 0.4841 0.4841 0.6575 0.5764 0.4150 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78210.46967857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99926422
PAW double counting = 82153.72493407 -81757.08549456
entropy T*S EENTRO = 0.13984588
eigenvalues EBANDS = -5189.53035093
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21396145 eV
energy without entropy = -846.35380732 energy(sigma->0) = -846.26057674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.7214088E-03 (-0.3695474E-04)
number of electron 559.9999922 magnetization
augmentation part 41.6804822 magnetization
Broyden mixing:
rms(total) = 0.65214E-02 rms(broyden)= 0.65178E-02
rms(prec ) = 0.86273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
5.1142 2.6645 2.4109 1.5789 1.5789 1.0213 1.0213 0.9431 0.9431 0.7165
0.7165 0.4842 0.4842 0.7241 0.5863 0.5863 0.3655 0.4145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78211.65931247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00292036
PAW double counting = 82155.11260607 -81758.47585548
entropy T*S EENTRO = 0.13964442
eigenvalues EBANDS = -5188.34220422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21468286 eV
energy without entropy = -846.35432728 energy(sigma->0) = -846.26123100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3689691E-03 (-0.8866944E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6806671 magnetization
Broyden mixing:
rms(total) = 0.49915E-02 rms(broyden)= 0.49880E-02
rms(prec ) = 0.67051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
5.4269 2.7997 2.4218 1.6816 1.6816 1.1004 1.1004 1.0056 0.9142 0.9142
0.7776 0.7776 0.4843 0.4843 0.6674 0.6473 0.6473 0.4148 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78212.37280140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00217366
PAW double counting = 82158.74795853 -81762.11155436
entropy T*S EENTRO = 0.13954066
eigenvalues EBANDS = -5187.62788738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21505183 eV
energy without entropy = -846.35459249 energy(sigma->0) = -846.26156538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.3858571E-03 (-0.9019844E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6806197 magnetization
Broyden mixing:
rms(total) = 0.17454E-02 rms(broyden)= 0.16642E-02
rms(prec ) = 0.19924E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
6.1099 2.6700 2.2838 2.2838 1.3456 1.1237 1.1237 0.4843 0.4843 0.7794
0.7794 1.1157 0.9975 0.9975 0.8810 0.7170 0.7170 0.5798 0.4149 0.3654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78212.95895965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00107558
PAW double counting = 82160.50643505 -81763.87126333
entropy T*S EENTRO = 0.13932727
eigenvalues EBANDS = -5187.03957107
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21543768 eV
energy without entropy = -846.35476496 energy(sigma->0) = -846.26188011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.3097842E-03 (-0.6754908E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6807154 magnetization
Broyden mixing:
rms(total) = 0.27129E-02 rms(broyden)= 0.26932E-02
rms(prec ) = 0.33296E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
6.5434 2.6242 2.6242 2.2373 1.2427 1.2427 1.1311 1.1311 0.9272 0.9272
0.7999 0.7999 0.4843 0.4843 0.8783 0.8783 0.7940 0.3654 0.4149 0.6804
0.5701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78213.67737293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00186004
PAW double counting = 82160.16900882 -81763.53372665
entropy T*S EENTRO = 0.13930701
eigenvalues EBANDS = -5186.32234223
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21574747 eV
energy without entropy = -846.35505448 energy(sigma->0) = -846.26218314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1126563E-03 (-0.1404964E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6806437 magnetization
Broyden mixing:
rms(total) = 0.15813E-02 rms(broyden)= 0.15805E-02
rms(prec ) = 0.19263E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
6.9123 2.7242 2.7242 2.4352 1.6422 1.6422 1.0563 1.0563 1.1383 1.1383
0.4843 0.4843 0.7840 0.7840 0.9180 0.8590 0.8590 0.3654 0.4149 0.6586
0.6586 0.5759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78213.96614017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00273580
PAW double counting = 82161.30489050 -81764.66981055
entropy T*S EENTRO = 0.13937320
eigenvalues EBANDS = -5186.03442735
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21586012 eV
energy without entropy = -846.35523332 energy(sigma->0) = -846.26231786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.1104548E-03 (-0.1532750E-05)
number of electron 559.9999922 magnetization
augmentation part 41.6806282 magnetization
Broyden mixing:
rms(total) = 0.11250E-02 rms(broyden)= 0.11239E-02
rms(prec ) = 0.14972E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
7.4745 2.9059 2.5491 2.4377 2.4377 1.1157 1.1157 1.0046 1.0046 1.0722
1.0722 0.9743 0.9743 0.7886 0.7886 0.4843 0.4843 0.6873 0.6873 0.3654
0.4149 0.6620 0.5817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78214.17081932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00311729
PAW double counting = 82160.79953129 -81764.16407167
entropy T*S EENTRO = 0.13941688
eigenvalues EBANDS = -5185.83066351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21597058 eV
energy without entropy = -846.35538746 energy(sigma->0) = -846.26244287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2464615E-04 (-0.7916482E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6805999 magnetization
Broyden mixing:
rms(total) = 0.61490E-03 rms(broyden)= 0.59872E-03
rms(prec ) = 0.69498E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4048
7.5420 3.2521 2.5372 2.4571 2.4571 1.2886 1.2886 1.0570 1.0570 1.0799
1.0799 1.0084 1.0084 0.7731 0.7731 0.4843 0.4843 0.7319 0.7319 0.3654
0.4149 0.6211 0.6211 0.6020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78214.24352014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00347538
PAW double counting = 82161.46053105 -81764.82535419
entropy T*S EENTRO = 0.13943382
eigenvalues EBANDS = -5185.75807961
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21599523 eV
energy without entropy = -846.35542905 energy(sigma->0) = -846.26247317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1461146E-04 (-0.3465753E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6805606 magnetization
Broyden mixing:
rms(total) = 0.73784E-03 rms(broyden)= 0.73619E-03
rms(prec ) = 0.87906E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3999
7.6228 3.3895 2.5698 2.5204 2.5204 1.3130 1.3130 1.0821 1.0821 1.0402
1.0402 1.0873 1.0873 0.4843 0.4843 0.7775 0.7775 0.7943 0.7943 0.3654
0.4149 0.6489 0.6489 0.5700 0.5700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78214.20639022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00331511
PAW double counting = 82161.62628812 -81764.99125807
entropy T*S EENTRO = 0.13937883
eigenvalues EBANDS = -5185.79486206
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21600984 eV
energy without entropy = -846.35538867 energy(sigma->0) = -846.26246945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.8970790E-05 (-0.2012938E-06)
number of electron 559.9999922 magnetization
augmentation part 41.6805606 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46198.29034747
-Hartree energ DENC = -78214.19324750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00304527
PAW double counting = 82161.47170550 -81764.83649836
entropy T*S EENTRO = 0.13932225
eigenvalues EBANDS = -5185.80786442
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21601881 eV
energy without entropy = -846.35534106 energy(sigma->0) = -846.26245956
--------------------------------------------------------------------------------------------------------
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 -90.0632 2 -90.0655 3 -90.1363 4 -89.8379 5 -89.8778
6 -90.0363 7 -90.2315 8 -89.9596 9 -90.0001 10 -89.8120
11 -89.8390 12 -90.2208 13 -90.0336 14 -90.0906 15 -90.1985
16 -90.0224 17 -91.0250 18 -89.8415 19 -90.1566 20 -89.9965
21 -90.2824 22 -89.9685 23 -89.9184 24 -90.4555 25 -89.8426
26 -90.3422 27 -90.0071 28 -91.0632 29 -90.7113 30 -90.4918
31 -90.5512 32 -75.3893 33 -76.0946 34 -75.9300 35 -75.9461
36 -76.3892 37 -75.8893 38 -75.9156 39 -75.7035 40 -75.9079
41 -76.0759 42 -75.9295 43 -75.6059 44 -75.9363 45 -76.2122
46 -75.9103 47 -76.6091 48 -75.3671 49 -75.8255 50 -75.8764
51 -75.9658 52 -76.3781 53 -75.9846 54 -75.9422 55 -76.0464
56 -75.9127 57 -76.0987 58 -75.9250 59 -76.1706 60 -75.8614
61 -75.8094 62 -76.4588 63 -75.3770 64 -76.2656 65 -75.8844
66 -76.7238 67 -76.4203 68 -76.1778 69 -75.8652 70 -76.4838
71 -75.9218 72 -76.1948 73 -75.9167 74 -76.2966 75 -75.9874
76 -76.5656 77 -76.0322 78 -76.2462 79 -75.3703 80 -75.8354
81 -75.8503 82 -76.3309 83 -76.4242 84 -75.9749 85 -75.9112
86 -76.7413 87 -75.9291 88 -76.3382 89 -75.9270 90 -76.2965
91 -75.8838 92 -75.7392 93 -75.9096 94 -75.7871 95 -76.1690
96 -76.3477 97 -76.1870 98 -76.3085 99 -75.8525 100 -75.5381
101 -77.6791 102 -38.8725 103 -40.6225 104 -38.8830 105 -40.6065
106 -38.8544 107 -40.6468 108 -38.8688 109 -40.6529 110 -40.3327
111 -40.2854 112 -40.5049 113 -40.1685 114 -40.0434 115 -39.8405
116 -41.0960 117 -40.9450
E-fermi : -2.2193 XC(G=0): -6.1297 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.2277 2.00000
3 -21.6767 2.00000
4 -21.6345 2.00000
5 -21.4977 2.00000
6 -21.4519 2.00000
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250 -3.1130 2.00000
251 -3.1037 2.00000
252 -3.0794 2.00000
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254 -3.0584 2.00000
255 -3.0142 2.00000
256 -2.9884 2.00000
257 -2.9536 2.00000
258 -2.9269 2.00001
259 -2.8988 2.00002
260 -2.8975 2.00002
261 -2.8832 2.00003
262 -2.8709 2.00004
263 -2.8436 2.00009
264 -2.8224 2.00017
265 -2.7975 2.00034
266 -2.7924 2.00039
267 -2.7450 2.00128
268 -2.6802 2.00530
269 -2.6596 2.00792
270 -2.6089 2.01885
271 -2.5913 2.02447
272 -2.5281 2.05133
273 -2.4779 2.06961
274 -2.4666 2.07087
275 -2.4565 2.07043
276 -2.4283 2.05835
277 -2.3763 1.97208
278 -2.3565 1.90976
279 -2.3159 1.72102
280 -2.3132 1.70564
281 2.6001 -0.00000
282 3.1734 0.00000
283 3.5551 0.00000
284 3.9201 0.00000
285 4.4162 0.00000
286 4.4535 0.00000
287 4.4598 0.00000
288 4.5583 0.00000
289 4.6451 0.00000
290 4.8434 0.00000
291 4.8636 0.00000
292 5.0454 0.00000
293 5.1678 0.00000
294 5.2373 0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57785.83783 57497.02806-69084.76397 4.32875 349.73561 -135.92096
Hartree 67808.64751 67306.32340-56900.68029 55.87469 371.49433 -76.93557
E(xc) -2610.72762 -2609.32772 -2610.84438 0.65922 -0.19010 -0.51106
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n-local -802.19076 -797.61775 -782.79001 -9.64722 -3.13057 1.66292
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Kinetic 10533.74669 10467.97313 10449.24648 3.06458 16.93925 28.49646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -17.6098745 -26.4798585 -41.7336633 8.6012571 0.6974559 -0.4403429
in kB -12.6833648 -19.0718966 -30.0583220 6.1949835 0.5023368 -0.3171533
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
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-----------------------------------------------------------------------------------------------
-.107E+03 -.824E+02 0.845E+02 0.455E-12 0.242E-12 0.382E-11 0.107E+03 0.824E+02 -.843E+02 0.570E-02 -.750E-02 -.149E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.22251 1.26131 9.04344 -0.012314 0.084141 -0.007912
3.61639 1.20186 7.19583 -0.068508 -0.048826 -0.010168
2.93437 0.85629 14.25045 -0.052221 -0.263114 -0.176623
0.95336 3.86737 3.50655 -0.036450 0.006859 0.090094
0.88511 3.71588 10.83686 -0.149864 0.400335 -0.782602
3.39957 3.60760 5.35624 0.012738 0.014808 0.047548
3.34066 3.36477 12.55914 0.086272 -0.044839 0.010010
1.23036 6.14443 8.94875 -0.073904 -0.168399 0.103927
3.67381 6.07690 7.18436 -0.005067 0.009591 0.112808
3.26618 5.75670 14.43510 0.043348 0.124315 0.015520
1.08088 8.72505 3.43409 0.000948 -0.006030 0.091585
0.83505 8.52989 10.86021 0.332268 -0.187571 -0.117022
3.47900 8.48857 5.35309 0.000067 -0.053974 0.077027
3.34646 8.16925 12.62244 0.033731 0.124451 0.036606
6.06295 1.68164 9.06016 0.067993 -0.067238 -0.255838
8.44711 0.95776 7.22042 0.082379 -0.008104 -0.056201
7.88923 1.22217 14.47888 -0.011518 -0.033634 -0.060335
5.78885 3.58967 3.47989 0.011774 0.013379 0.064507
5.82152 4.13223 10.79981 -0.198039 0.906227 -0.282171
8.22723 3.38064 5.37634 0.034326 0.024150 0.085904
8.15199 3.45934 12.56005 -0.365126 -0.100501 -0.137408
6.13485 6.60862 9.02305 -0.039015 -0.102141 0.083132
8.50944 5.88563 7.14719 0.041128 0.035510 0.082127
7.97843 6.43054 15.27811 -0.260534 -0.134538 -0.058938
5.86005 8.46696 3.45793 0.007681 0.019756 0.086846
5.72428 9.00627 10.85230 0.305371 -0.674892 0.455149
8.32562 8.27961 5.30484 0.008623 -0.023847 0.097077
8.17016 8.35607 12.76765 0.063343 -0.063908 0.084938
9.40131 3.78741 15.25093 -0.155777 0.103356 -0.099469
5.23101 2.19632 15.25404 0.120210 0.139807 -0.104903
5.53934 5.06849 16.51516 -0.096622 0.108643 -0.068571
0.67119 0.16173 2.42132 -0.004323 -0.012785 -0.037337
0.76780 0.29346 10.27278 -0.101655 -0.027384 0.003421
2.91128 2.35946 6.28834 0.000453 0.029384 -0.007813
2.92735 1.79801 12.90435 0.025523 -0.070035 0.078706
1.47831 2.63152 2.52086 0.014963 0.003229 -0.046616
1.49556 2.70844 9.72226 -0.039007 -0.138964 -0.057999
4.04844 4.78404 6.27610 0.014732 -0.106802 -0.058653
3.43191 4.23221 13.93898 0.084599 0.014669 0.022602
4.50654 3.02370 4.31286 0.056284 -0.025484 -0.041601
4.34341 3.66693 11.26079 -0.495635 -0.683497 1.188609
2.14386 4.25717 4.55451 -0.070921 0.019191 -0.047603
1.90744 3.95425 12.03329 -0.055769 0.029131 -0.015058
2.57870 0.69806 8.34730 0.032581 -0.003503 -0.017494
1.45219 0.68692 14.91224 0.246762 0.256721 0.137450
0.11021 1.42344 7.87481 -0.025280 0.020520 -0.015233
8.73273 2.26506 15.43987 0.058920 0.132951 0.033401
0.46855 5.08377 2.57039 0.015512 -0.002587 -0.021953
0.66453 5.14960 10.10374 -0.266612 0.127693 -0.367040
2.97805 7.24526 6.28421 -0.020971 0.084571 -0.063753
3.70959 6.69485 13.16565 0.039560 -0.252922 0.125171
1.58928 7.44464 2.49881 0.011000 -0.013965 -0.040020
1.37728 7.59736 9.65529 -0.046369 0.126871 0.049876
4.08337 9.68223 6.28579 0.018274 -0.052591 -0.028779
3.64341 9.18571 13.86122 -0.058405 0.175497 0.038300
4.61780 7.90053 4.34818 0.052382 0.008651 -0.036867
4.25961 8.49336 11.33067 0.278784 0.152281 -0.296782
2.24916 9.12422 4.50229 -0.064565 0.025621 -0.047370
1.79645 8.40315 12.17327 -0.019992 0.015615 0.013358
2.67365 5.63953 8.39714 0.043966 0.020886 -0.057018
0.25361 6.27231 7.66067 0.001121 0.049498 -0.060810
9.00245 5.25666 15.94050 0.028807 -0.058327 -0.113812
5.41072 9.63904 2.44869 0.023249 -0.014581 -0.032337
5.58200 0.79556 10.34351 0.077080 -0.058781 0.276794
7.93904 1.91280 6.00913 -0.027444 0.053266 -0.013802
7.62240 1.98133 13.04951 0.029624 0.076726 -0.014003
6.31234 2.32119 2.53686 -0.010517 -0.007415 -0.035841
6.39338 3.17739 9.61049 0.067205 -0.055787 0.215208
8.53974 4.34863 6.64330 -0.020318 -0.111988 -0.088106
8.97622 4.19456 13.72406 0.210271 0.085774 0.391943
9.47558 3.22251 4.35528 0.091067 -0.020263 -0.076571
9.19630 3.19497 11.41241 1.070709 -0.344134 -1.697986
6.95325 3.96298 4.55802 -0.068867 0.017123 -0.049543
6.85767 4.26299 12.04933 0.138026 -0.062341 0.079552
7.36775 0.96360 8.43014 -0.109745 0.029159 0.088468
6.46901 1.06441 15.30397 -0.013995 -0.010856 -0.036678
4.92637 1.82554 7.91693 0.055708 0.017404 0.074409
3.79332 1.48226 15.49998 -0.036633 -0.019283 0.084010
5.37401 4.77851 2.47698 0.011361 0.009395 -0.048598
5.70209 5.65574 10.26315 -0.223518 0.048512 -0.339912
8.02405 6.79255 5.89061 -0.024938 0.080002 -0.064686
8.14691 7.01753 13.73284 0.162177 0.072394 -0.033587
6.35244 7.18407 2.51896 0.015798 0.003066 -0.035714
6.29235 8.10836 9.62738 -0.016176 0.146688 -0.023914
8.64195 9.21814 6.59683 0.001334 -0.056942 -0.043665
8.57893 9.55086 13.94362 -0.016371 0.081792 -0.021717
9.57290 8.14634 4.28435 0.098855 -0.006665 -0.073320
9.10077 8.08767 11.38626 -0.869551 0.465311 1.892915
7.05564 8.87635 4.48975 -0.085774 0.048549 -0.072799
6.72801 8.83555 12.16473 -0.011179 0.048799 0.014994
7.53745 6.07474 8.42896 -0.024656 -0.006951 -0.005796
6.54164 5.67013 15.30609 0.101900 -0.060445 -0.029013
5.04257 6.65376 7.83014 -0.018791 0.024565 -0.069408
4.18120 5.83910 15.78209 0.285949 0.004085 0.181404
5.36797 3.42908 16.28843 0.096449 0.061808 -0.093591
5.24193 2.64691 13.65416 -0.177310 0.062388 0.248660
8.14091 7.63263 16.39009 0.026604 -0.155337 -0.113003
1.17873 3.59083 15.77581 0.079445 -0.088559 0.008849
1.78097 6.33191 14.80347 -0.091133 0.121943 -0.079228
6.57473 5.16320 17.85893 -0.453604 0.177423 -0.345596
4.29118 5.61745 18.07461 -0.071746 -0.514050 0.094079
0.97890 1.10553 2.51757 -0.000958 -0.007297 0.006672
1.91994 2.91559 1.70414 0.005784 -0.010248 0.022921
0.90863 5.97807 2.57133 -0.003798 -0.014137 0.012149
2.02044 7.69333 1.66475 -0.000502 -0.009837 0.040369
5.74587 0.83143 2.53578 0.001013 -0.017197 -0.011185
6.68857 2.58671 1.68167 0.000336 -0.003966 0.026605
5.74850 5.70069 2.54215 0.005684 -0.010609 0.008390
6.74205 7.43679 1.66582 0.007830 -0.014449 0.033809
5.95869 2.21974 13.14390 0.199089 -0.060971 -0.167617
0.76050 0.14429 14.50170 -0.214071 -0.185267 -0.162650
7.55039 8.39673 16.29082 0.015947 0.055911 -0.016347
1.45680 2.65065 15.78558 0.039261 0.037152 0.011041
1.27306 5.94160 15.53198 -0.008659 -0.087115 0.155280
7.51782 5.13989 17.63095 0.163891 0.034638 -0.011003
4.91202 6.06577 18.68291 -0.120251 0.102820 0.038418
3.70656 6.22849 17.57056 0.156901 0.070879 0.282346
-----------------------------------------------------------------------------------
total drift: 0.054034 0.022798 0.056262
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2160188073 eV
energy without entropy= -846.3553410584 energy(sigma->0) = -846.26245956
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.504 2.113
5 0.625 0.999 0.533 2.157
6 0.619 0.975 0.509 2.103
7 0.606 0.931 0.477 2.014
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 2.119
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 0.625 0.992 0.522 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 0.520 2.118
21 0.636 1.031 0.557 2.223
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.938 0.461 2.018
25 0.629 0.982 0.501 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.980 0.518 2.116
28 0.600 0.890 0.431 1.921
29 0.623 0.954 0.471 2.048
30 0.623 0.964 0.485 2.073
31 0.591 0.872 0.426 1.889
32 1.238 2.973 0.009 4.221
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
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 1.239 3.008 0.006 4.253
44 1.235 2.992 0.006 4.232
45 1.238 2.975 0.010 4.223
46 1.230 3.006 0.005 4.240
47 1.236 2.961 0.006 4.203
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 2.991 0.006 4.233
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 2.982 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 2.992 0.005 4.231
59 1.233 2.994 0.005 4.233
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 4.190
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 2.990 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 3.005 0.005 4.240
72 1.233 3.021 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.997 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.239 2.952 0.006 4.198
77 1.231 3.005 0.005 4.241
78 1.243 2.975 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.230 2.969 0.005 4.203
83 1.238 2.972 0.010 4.220
84 1.233 2.999 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 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.242 2.969 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.238 2.967 0.005 4.210
95 1.230 2.986 0.005 4.221
96 1.245 2.982 0.010 4.238
97 1.245 2.951 0.011 4.206
98 1.246 2.958 0.011 4.214
99 1.242 2.964 0.010 4.217
100 1.245 2.948 0.011 4.203
101 1.248 2.960 0.014 4.223
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 0.149 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 0.158
115 0.154 0.006 0.000 0.161
116 0.150 0.006 0.000 0.156
117 0.147 0.006 0.000 0.153
--------------------------------------------------
tot 108.10 239.21 16.06 363.36
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1099.149
User time (sec): 887.048
System time (sec): 212.101
Elapsed time (sec): 1099.670
Maximum memory used (kb): 948236.
Average memory used (kb): N/A
Minor page faults: 344067
Major page faults: 0
Voluntary context switches: 25604