iterations/neb0_image07_iter48_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 11:56:42
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 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.609- 55 1.62 45 1.64 35 1.64 78 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.595 0.614- 39 1.61 94 1.62 99 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.842 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 47 1.65 66 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.811 0.658 0.654- 92 1.62 97 1.65 82 1.68 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.67 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 47 1.67 62 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.594 0.505 0.719- 95 1.65 92 1.66 100 1.67 101 1.68
32 0.067 0.018 0.103- 102 1.00 11 1.61
33 0.077 0.031 0.439- 12 1.62 1 1.63
34 0.297 0.243 0.269- 2 1.63 6 1.63
35 0.303 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.354 0.441 0.595- 10 1.61 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.64
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.562- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.539 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.108 0.653- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 0.663- 30 1.63 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.826 0.718 0.587- 28 1.67 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.907 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.609 0.673- 117 0.99 10 1.62
95 0.547 0.351 0.697- 30 1.61 31 1.65
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.97 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.67
101 0.488 0.586 0.765- 116 0.98 31 1.68
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.612 0.229 0.562- 96 0.99
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.796 0.528 0.767- 100 0.97
116 0.525 0.585 0.804- 101 0.98
117 0.374 0.655 0.708- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303397360 0.089655600 0.609293920
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342292880 0.349314310 0.536831640
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318058430 0.595443240 0.614439760
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341713750 0.841532850 0.538874460
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811034990 0.123835560 0.617479760
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833753900 0.353679690 0.536041570
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811128510 0.657968150 0.653756500
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835982150 0.856167450 0.545264780
0.963141870 0.387567180 0.650731010
0.539482690 0.226239940 0.652396970
0.593908120 0.504717060 0.719204340
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303451230 0.189108690 0.553007130
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.354495260 0.440967770 0.594933230
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193908440 0.407088310 0.514030600
0.262802610 0.072679470 0.356440280
0.150726820 0.073075020 0.637444420
0.009476160 0.147120430 0.336272340
0.896473600 0.231237980 0.658403180
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375008940 0.689202640 0.561747460
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374090160 0.945201870 0.591521640
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182200840 0.865699510 0.519811970
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921247350 0.538921790 0.678932830
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781665210 0.201012540 0.556198550
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918249190 0.429266620 0.585944370
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701768180 0.437096250 0.514532080
0.754273190 0.099930330 0.359976310
0.665956340 0.108231850 0.653227580
0.503729170 0.188385610 0.338070050
0.392793700 0.150130540 0.663300150
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825558410 0.717815450 0.586853720
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.881469310 0.978400980 0.594582020
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688495300 0.907403300 0.519292940
0.771688900 0.624455430 0.359925960
0.662539840 0.586687680 0.664069800
0.515654500 0.683876040 0.334365410
0.405523280 0.609005970 0.672900470
0.547332310 0.351286860 0.697179400
0.541336400 0.276382890 0.584688970
0.833229320 0.783499750 0.699921910
0.119958210 0.367341980 0.672724940
0.161509440 0.648859160 0.625312230
0.718384690 0.465266910 0.765688320
0.488357610 0.586272230 0.764581040
0.098625120 0.114495670 0.107600670
0.195198160 0.300251150 0.072880080
0.091413320 0.614534830 0.109895630
0.205512110 0.790561300 0.071198730
0.587829850 0.086366450 0.108377980
0.684573310 0.266499460 0.071920950
0.588100160 0.586068750 0.108649990
0.690062020 0.764233520 0.071244260
0.612385990 0.229022200 0.562064950
0.081507390 0.015927880 0.618812600
0.769277160 0.859339810 0.695665200
0.147254380 0.270641240 0.673912440
0.111558320 0.615729400 0.658481020
0.795965730 0.527686650 0.767186110
0.525282550 0.585253950 0.803714100
0.373753250 0.654975870 0.707984660
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)
0.12362502 0.13048221 0.38615456
0.36929417 0.12438076 0.30729030
0.30339736 0.08965560 0.60929392
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34229288 0.34931431 0.53683164
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31805843 0.59544324 0.61443976
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34171375 0.84153285 0.53887446
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81103499 0.12383556 0.61747976
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83375390 0.35367969 0.53604157
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81112851 0.65796815 0.65375650
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83598215 0.85616745 0.54526478
0.96314187 0.38756718 0.65073101
0.53948269 0.22623994 0.65239697
0.59390812 0.50471706 0.71920434
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30345123 0.18910869 0.55300713
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35449526 0.44096777 0.59493323
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19390844 0.40708831 0.51403060
0.26280261 0.07267947 0.35644028
0.15072682 0.07307502 0.63744442
0.00947616 0.14712043 0.33627234
0.89647360 0.23123798 0.65840318
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37500894 0.68920264 0.56174746
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37409016 0.94520187 0.59152164
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18220084 0.86569951 0.51981197
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92124735 0.53892179 0.67893283
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78166521 0.20101254 0.55619855
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91824919 0.42926662 0.58594437
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70176818 0.43709625 0.51453208
0.75427319 0.09993033 0.35997631
0.66595634 0.10823185 0.65322758
0.50372917 0.18838561 0.33807005
0.39279370 0.15013054 0.66330015
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82555841 0.71781545 0.58685372
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88146931 0.97840098 0.59458202
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68849530 0.90740330 0.51929294
0.77168890 0.62445543 0.35992596
0.66253984 0.58668768 0.66406980
0.51565450 0.68387604 0.33436541
0.40552328 0.60900597 0.67290047
0.54733231 0.35128686 0.69717940
0.54133640 0.27638289 0.58468897
0.83322932 0.78349975 0.69992191
0.11995821 0.36734198 0.67272494
0.16150944 0.64885916 0.62531223
0.71838469 0.46526691 0.76568832
0.48835761 0.58627223 0.76458104
0.09862512 0.11449567 0.10760067
0.19519816 0.30025115 0.07288008
0.09141332 0.61453483 0.10989563
0.20551211 0.79056130 0.07119873
0.58782985 0.08636645 0.10837798
0.68457331 0.26649946 0.07192095
0.58810016 0.58606875 0.10864999
0.69006202 0.76423352 0.07124426
0.61238599 0.22902220 0.56206495
0.08150739 0.01592788 0.61881260
0.76927716 0.85933981 0.69566520
0.14725438 0.27064124 0.67391244
0.11155832 0.61572940 0.65848102
0.79596573 0.52768665 0.76718611
0.52528255 0.58525395 0.80371410
0.37375325 0.65497587 0.70798466
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95640096 0.87363286 14.27434298
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33541136 3.40383042 12.57671988
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09926312 5.80218947 14.39489808
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32976813 8.20016538 12.62457841
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90298447 1.20669332 14.46611822
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12436480 3.44636808 12.55821037
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90389576 6.41145220 15.31599808
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14607758 8.34276961 12.77428878
9.38516259 3.77657862 15.24511787
5.25689197 2.20455437 15.28414745
5.78723077 4.91812454 16.84928913
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95692589 1.84273559 12.95567408
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45431525 4.29693106 13.93790533
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88950589 3.96679876 12.04254441
2.56083273 0.70821201 8.35056882
1.46873037 0.71206638 14.93384389
0.09233874 1.43358855 7.87808077
8.73552563 2.25325687 15.42485901
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65420711 6.71581107 13.16043973
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64525423 9.21034949 13.85797969
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77542329 8.43565305 12.17798849
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97692898 5.25142638 15.90582108
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61679594 1.95873051 13.03044165
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94771395 4.18291131 13.72731720
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83825371 4.25920573 12.05429292
7.34987933 0.97375311 8.43340980
6.48929168 1.05464578 15.30360671
4.90849823 1.83568967 7.92019695
3.82750751 1.46292002 15.53958366
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04450533 6.99462345 13.74862116
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58931903 9.53385224 13.92967730
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70891852 8.84202812 12.16582882
7.51958358 6.08489354 8.43223021
6.45600021 5.71687249 15.55761477
5.02470246 6.66390697 7.83340583
3.95154861 5.93434905 15.76449688
5.33338117 3.42305158 16.33329589
5.27495511 2.69316332 13.69790609
8.11925313 7.63467228 16.39754653
1.16891118 3.57949780 15.76038462
1.57379967 6.32269129 14.64961482
7.00017030 4.53370966 17.93830094
4.75871283 5.71282422 17.91235994
0.96103473 1.11568245 2.52083406
1.90207333 2.92574329 1.70741119
0.89076064 5.98822403 2.57459965
2.00257576 7.70348229 1.66802106
5.72800216 0.84158233 2.53904463
6.67070140 2.59685602 1.68494100
5.73063615 5.71084144 2.54541720
6.72418514 7.44693597 1.66908773
5.96728505 2.23166560 13.16787779
0.79423409 0.15520636 14.49734357
7.49608282 8.37368210 16.29782169
1.43489380 2.63721485 15.78820499
1.08705997 5.99986431 15.42668262
7.75614478 5.14194758 17.97339069
5.11852126 5.70290177 18.82915675
3.64197127 6.38229447 16.58643806
--------------------------------------------------------------------------------------------------------
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 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1360 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237560E+04 (-0.2386263E+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 = 46040.21672567
-Hartree energ DENC = -76147.40237496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05157284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02319068
eigenvalues EBANDS = -1928.34300122
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.55964806 eV
energy without entropy = 4237.58283874 energy(sigma->0) = 4237.56737828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664520E+04 (-0.4566776E+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 = 46040.21672567
-Hartree energ DENC = -76147.40237496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05157284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01461368
eigenvalues EBANDS = -6592.90090202
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.96044838 eV
energy without entropy = -426.97506206 energy(sigma->0) = -426.96531960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156447E+03 (-0.5133907E+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 = 46040.21672567
-Hartree energ DENC = -76147.40237496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05157284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08456484
eigenvalues EBANDS = -7108.61556099
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.60515618 eV
energy without entropy = -942.68972102 energy(sigma->0) = -942.63334446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234251E+02 (-0.1229554E+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 = 46040.21672567
-Hartree energ DENC = -76147.40237496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05157284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09196406
eigenvalues EBANDS = -7120.96547125
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.94766723 eV
energy without entropy = -955.03963129 energy(sigma->0) = -954.97832192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4055186E+00 (-0.4049615E+00)
number of electron 560.0000383 magnetization
augmentation part 51.8882730 magnetization
Broyden mixing:
rms(total) = 0.81206E+01 rms(broyden)= 0.81150E+01
rms(prec ) = 0.84328E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -76147.40237496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05157284
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.08970560
eigenvalues EBANDS = -7121.36873138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.35318581 eV
energy without entropy = -955.44289141 energy(sigma->0) = -955.38308768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1080181E+03 (-0.4705647E+02)
number of electron 560.0000333 magnetization
augmentation part 42.2517350 magnetization
Broyden mixing:
rms(total) = 0.37603E+01 rms(broyden)= 0.37580E+01
rms(prec ) = 0.37940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77470.60185046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86173177
PAW double counting = 45877.72053148 -45481.08335039
entropy T*S EENTRO = 0.11353508
eigenvalues EBANDS = -5750.27962041
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.33512626 eV
energy without entropy = -847.44866135 energy(sigma->0) = -847.37297129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5156005E+00 (-0.1466377E+01)
number of electron 560.0000329 magnetization
augmentation part 41.5673632 magnetization
Broyden mixing:
rms(total) = 0.14707E+01 rms(broyden)= 0.14705E+01
rms(prec ) = 0.14991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2828
1.2828 1.2828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77690.28118637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99210914
PAW double counting = 65461.10340478 -65064.15568435
entropy T*S EENTRO = 0.03111341
eigenvalues EBANDS = -5541.44317899
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.81952572 eV
energy without entropy = -846.85063913 energy(sigma->0) = -846.82989686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3626976E+00 (-0.1069098E+00)
number of electron 560.0000331 magnetization
augmentation part 41.7659917 magnetization
Broyden mixing:
rms(total) = 0.59002E+00 rms(broyden)= 0.58999E+00
rms(prec ) = 0.60921E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
1.0939 1.0939 2.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77798.90369392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07243642
PAW double counting = 75774.81504653 -75377.88510965
entropy T*S EENTRO = 0.05478943
eigenvalues EBANDS = -5436.54419357
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.45682811 eV
energy without entropy = -846.51161753 energy(sigma->0) = -846.47509125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.5032962E-01 (-0.6084246E-01)
number of electron 560.0000330 magnetization
augmentation part 41.7123660 magnetization
Broyden mixing:
rms(total) = 0.15404E+00 rms(broyden)= 0.15364E+00
rms(prec ) = 0.17007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
2.4868 1.1112 1.1112 0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77934.44365374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.76978440
PAW double counting = 83318.89602667 -82922.50930115
entropy T*S EENTRO = 0.09078757
eigenvalues EBANDS = -5306.14403890
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40649848 eV
energy without entropy = -846.49728605 energy(sigma->0) = -846.43676101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3435
total energy-change (2. order) : 0.4112716E-01 (-0.1651024E-01)
number of electron 560.0000332 magnetization
augmentation part 41.6852590 magnetization
Broyden mixing:
rms(total) = 0.14821E+00 rms(broyden)= 0.14788E+00
rms(prec ) = 0.16933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
2.5136 1.1153 1.1153 0.5857 0.5857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77945.15742357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10343690
PAW double counting = 83118.31409777 -82721.93399690
entropy T*S EENTRO = 0.11557403
eigenvalues EBANDS = -5295.74095621
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36537132 eV
energy without entropy = -846.48094535 energy(sigma->0) = -846.40389600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) : 0.1244641E-01 (-0.2007270E-01)
number of electron 560.0000328 magnetization
augmentation part 41.6836697 magnetization
Broyden mixing:
rms(total) = 0.10130E+00 rms(broyden)= 0.10043E+00
rms(prec ) = 0.11996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.5551 1.2888 1.0785 0.7470 0.7470 0.3531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77952.93512962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.19885934
PAW double counting = 83104.97018784 -82708.56616141
entropy T*S EENTRO = 0.11532048
eigenvalues EBANDS = -5288.06989823
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35292492 eV
energy without entropy = -846.46824540 energy(sigma->0) = -846.39136508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1068469E-01 (-0.3332694E-02)
number of electron 560.0000331 magnetization
augmentation part 41.6761187 magnetization
Broyden mixing:
rms(total) = 0.10784E+00 rms(broyden)= 0.10742E+00
rms(prec ) = 0.12617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0920
2.5372 1.5668 1.0220 1.0220 0.6007 0.6007 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77968.36015277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.49072706
PAW double counting = 82890.26070018 -82493.80485197
entropy T*S EENTRO = 0.12509473
eigenvalues EBANDS = -5272.98765412
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34224022 eV
energy without entropy = -846.46733496 energy(sigma->0) = -846.38393847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3939
total energy-change (2. order) :-0.2725172E-02 (-0.1039022E-01)
number of electron 560.0000330 magnetization
augmentation part 41.6716061 magnetization
Broyden mixing:
rms(total) = 0.92795E-01 rms(broyden)= 0.91887E-01
rms(prec ) = 0.10920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0663
2.5388 1.9498 1.0173 1.0173 0.6223 0.6223 0.3814 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77978.56755999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57332856
PAW double counting = 82724.69904680 -82328.22928988
entropy T*S EENTRO = 0.13451941
eigenvalues EBANDS = -5262.88890696
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34496540 eV
energy without entropy = -846.47948481 energy(sigma->0) = -846.38980520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1355279E-01 (-0.2062431E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6716013 magnetization
Broyden mixing:
rms(total) = 0.67327E-01 rms(broyden)= 0.67255E-01
rms(prec ) = 0.79217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0593
2.5690 2.1479 1.0663 1.0663 0.9696 0.4512 0.4512 0.4575 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -77992.99513191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67708894
PAW double counting = 82492.74300532 -82096.21360992
entropy T*S EENTRO = 0.14197826
eigenvalues EBANDS = -5248.61863995
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33141260 eV
energy without entropy = -846.47339086 energy(sigma->0) = -846.37873869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3750
total energy-change (2. order) : 0.5552221E-02 (-0.3324568E-02)
number of electron 560.0000330 magnetization
augmentation part 41.6753765 magnetization
Broyden mixing:
rms(total) = 0.29249E-01 rms(broyden)= 0.28535E-01
rms(prec ) = 0.38456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0393
2.5550 2.1324 1.0924 1.0924 0.9489 0.9489 0.4467 0.4467 0.3650 0.3650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78001.45811307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.72596546
PAW double counting = 82407.70512108 -82011.14085391
entropy T*S EENTRO = 0.14027181
eigenvalues EBANDS = -5240.23214842
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32586038 eV
energy without entropy = -846.46613220 energy(sigma->0) = -846.37261765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4454464E-03 (-0.5821006E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6752750 magnetization
Broyden mixing:
rms(total) = 0.15660E-01 rms(broyden)= 0.15562E-01
rms(prec ) = 0.24406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0899
2.5807 2.5807 1.1969 1.1969 1.1049 1.1049 0.4353 0.4353 0.5107 0.5107
0.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78008.36182374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.75493579
PAW double counting = 82387.50563504 -81990.93372675
entropy T*S EENTRO = 0.14084798
eigenvalues EBANDS = -5233.36607080
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32630583 eV
energy without entropy = -846.46715380 energy(sigma->0) = -846.37325515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1820345E-02 (-0.8336237E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6755102 magnetization
Broyden mixing:
rms(total) = 0.39833E-01 rms(broyden)= 0.39664E-01
rms(prec ) = 0.47068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.6860 2.6388 1.4634 1.0966 0.9871 0.9871 0.7243 0.4502 0.4502 0.5192
0.5192 0.3317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78021.95666410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82238617
PAW double counting = 82336.04317550 -81939.45190665
entropy T*S EENTRO = 0.14094122
eigenvalues EBANDS = -5219.85995498
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32812617 eV
energy without entropy = -846.46906739 energy(sigma->0) = -846.37510658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.5280694E-04 (-0.3372089E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6749290 magnetization
Broyden mixing:
rms(total) = 0.10389E-01 rms(broyden)= 0.10135E-01
rms(prec ) = 0.14385E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0866
2.8176 2.6437 1.6012 1.1695 1.1277 1.1277 0.7535 0.7535 0.4522 0.4522
0.4484 0.4484 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78027.67100101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84183152
PAW double counting = 82332.97491002 -81936.38114008
entropy T*S EENTRO = 0.14374261
eigenvalues EBANDS = -5214.17041871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32817898 eV
energy without entropy = -846.47192159 energy(sigma->0) = -846.37609318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3270711E-02 (-0.1035028E-03)
number of electron 560.0000330 magnetization
augmentation part 41.6739279 magnetization
Broyden mixing:
rms(total) = 0.62123E-02 rms(broyden)= 0.61275E-02
rms(prec ) = 0.92985E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2005
3.9354 2.6038 2.0664 1.5197 1.1061 1.1061 0.7674 0.7674 0.7225 0.4563
0.4563 0.4839 0.4839 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78034.63991865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86684854
PAW double counting = 82358.53049371 -81961.93861845
entropy T*S EENTRO = 0.14455418
eigenvalues EBANDS = -5207.22870568
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33144969 eV
energy without entropy = -846.47600387 energy(sigma->0) = -846.37963442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.4174225E-02 (-0.7470279E-04)
number of electron 560.0000330 magnetization
augmentation part 41.6730146 magnetization
Broyden mixing:
rms(total) = 0.66570E-02 rms(broyden)= 0.66410E-02
rms(prec ) = 0.80654E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2648
4.8224 2.5624 2.4135 1.2744 1.1478 1.1478 0.9704 0.8383 0.8383 0.7527
0.4552 0.4552 0.4810 0.4810 0.3314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78043.20964699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89350479
PAW double counting = 82379.05225375 -81982.45925693
entropy T*S EENTRO = 0.14548512
eigenvalues EBANDS = -5198.69186032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33562392 eV
energy without entropy = -846.48110904 energy(sigma->0) = -846.38411896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) :-0.1849462E-02 (-0.6748491E-04)
number of electron 560.0000330 magnetization
augmentation part 41.6735395 magnetization
Broyden mixing:
rms(total) = 0.57106E-02 rms(broyden)= 0.56546E-02
rms(prec ) = 0.66487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2599
5.1599 2.5423 2.5167 1.3758 1.3758 1.0855 1.0855 0.8242 0.8242 0.4550
0.4550 0.6392 0.3314 0.4820 0.4820 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78045.90370540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89353635
PAW double counting = 82391.28672448 -81994.69390251
entropy T*S EENTRO = 0.14491124
eigenvalues EBANDS = -5195.99893421
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33747338 eV
energy without entropy = -846.48238462 energy(sigma->0) = -846.38577713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.6514645E-03 (-0.1319501E-04)
number of electron 560.0000330 magnetization
augmentation part 41.6736103 magnetization
Broyden mixing:
rms(total) = 0.25748E-02 rms(broyden)= 0.25660E-02
rms(prec ) = 0.31064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2829
5.5461 2.6106 2.5294 1.4858 1.4858 1.0791 1.0791 0.8945 0.8945 0.7132
0.7132 0.4550 0.4550 0.5748 0.4812 0.4812 0.3315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78046.85831008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89171620
PAW double counting = 82393.28071594 -81996.68827253
entropy T*S EENTRO = 0.14522552
eigenvalues EBANDS = -5195.04309656
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33812484 eV
energy without entropy = -846.48335036 energy(sigma->0) = -846.38653335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.5797668E-03 (-0.3684463E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6734980 magnetization
Broyden mixing:
rms(total) = 0.15782E-02 rms(broyden)= 0.15719E-02
rms(prec ) = 0.20072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
6.3020 2.7400 2.5344 1.7452 1.7452 1.0673 1.0673 0.9787 0.9787 0.8980
0.8201 0.7435 0.4550 0.4550 0.3314 0.4816 0.4816 0.5303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78047.52809363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89131616
PAW double counting = 82394.49060348 -81997.89869193
entropy T*S EENTRO = 0.14526817
eigenvalues EBANDS = -5194.37300353
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33870461 eV
energy without entropy = -846.48397278 energy(sigma->0) = -846.38712733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.5386280E-03 (-0.2733802E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6734153 magnetization
Broyden mixing:
rms(total) = 0.68549E-03 rms(broyden)= 0.67784E-03
rms(prec ) = 0.91315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4132
7.2183 3.2137 2.5484 2.1373 1.5660 1.1286 1.1286 0.9360 0.9360 1.0247
0.8240 0.8240 0.4550 0.4550 0.3314 0.6290 0.4821 0.4821 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.07544486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89114676
PAW double counting = 82394.62388613 -81998.03241931
entropy T*S EENTRO = 0.14518440
eigenvalues EBANDS = -5193.82549302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33924324 eV
energy without entropy = -846.48442764 energy(sigma->0) = -846.38763804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2098667E-03 (-0.2042222E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6733734 magnetization
Broyden mixing:
rms(total) = 0.13047E-02 rms(broyden)= 0.12995E-02
rms(prec ) = 0.15143E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
7.4603 3.3411 2.5482 2.0019 2.0019 1.0649 1.0649 1.1000 1.1000 1.0025
1.0025 0.4550 0.4550 0.7521 0.7521 0.3314 0.4817 0.4817 0.6260 0.5213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.29692898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89061242
PAW double counting = 82394.85402054 -81998.26293800
entropy T*S EENTRO = 0.14519360
eigenvalues EBANDS = -5193.60330935
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33945310 eV
energy without entropy = -846.48464670 energy(sigma->0) = -846.38785097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6447910E-04 (-0.1238085E-05)
number of electron 560.0000330 magnetization
augmentation part 41.6733756 magnetization
Broyden mixing:
rms(total) = 0.42081E-03 rms(broyden)= 0.41044E-03
rms(prec ) = 0.49305E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
7.5261 3.3675 2.5882 2.3499 1.7834 1.1758 1.1758 1.0157 1.0157 1.0932
1.0932 0.8093 0.8093 0.4550 0.4550 0.6781 0.6781 0.3314 0.4816 0.4816
0.5199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.28387146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89047631
PAW double counting = 82394.41301490 -81997.82193594
entropy T*S EENTRO = 0.14509066
eigenvalues EBANDS = -5193.61618872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33951758 eV
energy without entropy = -846.48460825 energy(sigma->0) = -846.38788114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3451049E-04 (-0.4821393E-06)
number of electron 560.0000330 magnetization
augmentation part 41.6733848 magnetization
Broyden mixing:
rms(total) = 0.84123E-03 rms(broyden)= 0.83864E-03
rms(prec ) = 0.96856E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4523
7.7296 3.4795 2.5666 2.5666 1.7685 1.7685 1.1681 1.1681 1.0666 1.0666
0.9211 0.9211 0.8249 0.8249 0.4550 0.4550 0.7568 0.3314 0.4817 0.4817
0.6244 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.28440695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89066769
PAW double counting = 82393.19389349 -81996.60257181
entropy T*S EENTRO = 0.14506487
eigenvalues EBANDS = -5193.61609605
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33955209 eV
energy without entropy = -846.48461696 energy(sigma->0) = -846.38790705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1938323E-04 (-0.2204762E-06)
number of electron 560.0000330 magnetization
augmentation part 41.6733699 magnetization
Broyden mixing:
rms(total) = 0.34499E-03 rms(broyden)= 0.34367E-03
rms(prec ) = 0.39184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4925
7.7568 4.0638 2.5852 2.5852 2.4886 1.5134 1.1223 1.1223 1.1681 1.1681
1.0257 0.8880 0.8880 0.9010 0.9010 0.4550 0.4550 0.3314 0.7720 0.4817
0.4817 0.6500 0.5220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.30100217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89093916
PAW double counting = 82392.89648528 -81996.30516138
entropy T*S EENTRO = 0.14507300
eigenvalues EBANDS = -5193.59980203
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33957148 eV
energy without entropy = -846.48464448 energy(sigma->0) = -846.38792914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1181162E-04 (-0.1725518E-06)
number of electron 560.0000330 magnetization
augmentation part 41.6733643 magnetization
Broyden mixing:
rms(total) = 0.14399E-03 rms(broyden)= 0.13969E-03
rms(prec ) = 0.16262E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5026
7.9377 4.4263 2.5871 2.5871 2.2957 1.6797 1.1659 1.1659 1.2708 1.2708
0.9409 0.9409 1.0352 1.0352 0.8238 0.8238 0.4550 0.4550 0.3314 0.4817
0.4817 0.6739 0.6739 0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.29547658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89099018
PAW double counting = 82392.91575095 -81996.32443683
entropy T*S EENTRO = 0.14504901
eigenvalues EBANDS = -5193.60535668
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33958329 eV
energy without entropy = -846.48463230 energy(sigma->0) = -846.38793296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1731263E-05 (-0.5549577E-07)
number of electron 560.0000330 magnetization
augmentation part 41.6733643 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46040.21672567
-Hartree energ DENC = -78048.29481450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89097586
PAW double counting = 82392.74426373 -81996.15289928
entropy T*S EENTRO = 0.14503862
eigenvalues EBANDS = -5193.60604611
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33958502 eV
energy without entropy = -846.48462364 energy(sigma->0) = -846.38793123
--------------------------------------------------------------------------------------------------------
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 -90.1070 2 -90.1170 3 -90.1302 4 -89.9146 5 -89.9523
6 -90.1045 7 -90.2391 8 -90.0358 9 -90.0630 10 -89.6731
11 -89.9142 12 -90.2355 13 -90.1016 14 -90.0602 15 -90.2312
16 -90.0771 17 -90.9861 18 -89.9180 19 -90.1876 20 -90.0718
21 -90.2544 22 -90.0138 23 -89.9941 24 -90.5015 25 -89.9191
26 -90.3473 27 -90.0824 28 -91.0937 29 -90.5876 30 -90.4657
31 -90.3341 32 -75.4679 33 -76.1135 34 -75.9890 35 -76.0434
36 -76.4611 37 -75.9521 38 -75.9794 39 -75.5794 40 -75.9836
41 -76.1123 42 -76.0044 43 -75.6996 44 -75.9822 45 -76.2207
46 -75.9568 47 -76.5458 48 -75.4492 49 -75.9166 50 -75.9392
51 -75.8818 52 -76.4482 53 -76.0526 54 -75.9999 55 -76.1328
56 -75.9900 57 -76.1280 58 -75.9999 59 -76.1517 60 -75.9333
61 -75.9020 62 -76.3162 63 -75.4564 64 -76.2828 65 -75.9495
66 -76.7165 67 -76.4926 68 -76.2092 69 -75.9451 70 -76.3788
71 -76.0027 72 -76.2041 73 -75.9960 74 -76.3319 75 -76.0240
76 -76.4672 77 -76.0723 78 -76.1309 79 -75.4531 80 -75.8779
81 -75.9257 82 -76.3017 83 -76.4982 84 -75.9959 85 -75.9781
86 -76.7419 87 -76.0114 88 -76.3496 89 -76.0078 90 -76.2613
91 -75.9466 92 -75.9576 93 -75.9616 94 -76.0795 95 -76.2488
96 -76.2645 97 -76.1199 98 -76.1651 99 -75.7351 100 -75.7457
101 -76.1362 102 -38.9471 103 -40.6908 104 -38.9601 105 -40.6711
106 -38.9291 107 -40.7155 108 -38.9466 109 -40.7236 110 -40.1970
111 -40.2128 112 -40.4181 113 -40.0486 114 -39.9329 115 -40.0480
116 -40.1525 117 -39.9609
E-fermi : -2.2994 XC(G=0): -6.1295 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1968 2.00000
2 -21.6881 2.00000
3 -21.6197 2.00000
4 -21.5148 2.00000
5 -21.4914 2.00000
6 -21.3983 2.00000
7 -21.3762 2.00000
8 -21.3407 2.00000
9 -21.3075 2.00000
10 -21.2788 2.00000
11 -21.2696 2.00000
12 -21.2518 2.00000
13 -21.2075 2.00000
14 -21.1010 2.00000
15 -21.0737 2.00000
16 -20.9558 2.00000
17 -20.9239 2.00000
18 -20.9122 2.00000
19 -20.8511 2.00000
20 -20.8179 2.00000
21 -20.7709 2.00000
22 -20.7629 2.00000
23 -20.7427 2.00000
24 -20.6950 2.00000
25 -20.5993 2.00000
26 -20.5018 2.00000
27 -20.4507 2.00000
28 -20.4158 2.00000
29 -20.3524 2.00000
30 -20.3290 2.00000
31 -20.3025 2.00000
32 -20.2753 2.00000
33 -20.2590 2.00000
34 -20.1925 2.00000
35 -20.1591 2.00000
36 -20.1109 2.00000
37 -20.0859 2.00000
38 -20.0735 2.00000
39 -20.0492 2.00000
40 -20.0383 2.00000
41 -20.0244 2.00000
42 -19.9266 2.00000
43 -19.9068 2.00000
44 -19.8940 2.00000
45 -19.8784 2.00000
46 -19.8359 2.00000
47 -19.8276 2.00000
48 -19.8099 2.00000
49 -19.7500 2.00000
50 -19.7381 2.00000
51 -19.7337 2.00000
52 -19.7267 2.00000
53 -19.7072 2.00000
54 -19.6842 2.00000
55 -19.6671 2.00000
56 -19.6634 2.00000
57 -19.6569 2.00000
58 -19.6555 2.00000
59 -19.6374 2.00000
60 -19.6322 2.00000
61 -19.6277 2.00000
62 -19.6157 2.00000
63 -19.6119 2.00000
64 -19.5975 2.00000
65 -19.5806 2.00000
66 -19.5629 2.00000
67 -19.5535 2.00000
68 -19.5455 2.00000
69 -19.5386 2.00000
70 -19.3857 2.00000
71 -11.5350 2.00000
72 -11.1039 2.00000
73 -11.0067 2.00000
74 -10.7682 2.00000
75 -10.7622 2.00000
76 -10.7211 2.00000
77 -10.7098 2.00000
78 -10.6746 2.00000
79 -10.6242 2.00000
80 -10.5632 2.00000
81 -10.3340 2.00000
82 -9.9604 2.00000
83 -9.9448 2.00000
84 -9.9235 2.00000
85 -9.7738 2.00000
86 -9.7649 2.00000
87 -9.7465 2.00000
88 -9.7331 2.00000
89 -9.6824 2.00000
90 -9.5875 2.00000
91 -9.5553 2.00000
92 -9.2933 2.00000
93 -9.0235 2.00000
94 -8.8945 2.00000
95 -8.8665 2.00000
96 -8.7906 2.00000
97 -8.7646 2.00000
98 -8.7401 2.00000
99 -8.7110 2.00000
100 -8.6234 2.00000
101 -8.5654 2.00000
102 -8.5092 2.00000
103 -8.4529 2.00000
104 -8.3058 2.00000
105 -8.2698 2.00000
106 -8.2590 2.00000
107 -8.1598 2.00000
108 -8.1219 2.00000
109 -8.0188 2.00000
110 -8.0089 2.00000
111 -7.9931 2.00000
112 -7.9799 2.00000
113 -7.9093 2.00000
114 -7.8815 2.00000
115 -7.8723 2.00000
116 -7.8253 2.00000
117 -7.8140 2.00000
118 -7.7978 2.00000
119 -7.7580 2.00000
120 -7.7191 2.00000
121 -7.6936 2.00000
122 -7.6607 2.00000
123 -7.6423 2.00000
124 -7.6047 2.00000
125 -7.5771 2.00000
126 -7.5362 2.00000
127 -7.5185 2.00000
128 -7.4845 2.00000
129 -7.4758 2.00000
130 -7.4536 2.00000
131 -7.4001 2.00000
132 -7.3858 2.00000
133 -7.3345 2.00000
134 -7.3334 2.00000
135 -7.3215 2.00000
136 -7.2404 2.00000
137 -7.1844 2.00000
138 -7.1681 2.00000
139 -6.9652 2.00000
140 -6.8763 2.00000
141 -6.7435 2.00000
142 -6.3417 2.00000
143 -6.0416 2.00000
144 -5.8362 2.00000
145 -5.7313 2.00000
146 -5.6960 2.00000
147 -5.6535 2.00000
148 -5.5831 2.00000
149 -5.5088 2.00000
150 -5.4735 2.00000
151 -5.4322 2.00000
152 -5.4118 2.00000
153 -5.3790 2.00000
154 -5.3420 2.00000
155 -5.3260 2.00000
156 -5.2880 2.00000
157 -5.2757 2.00000
158 -5.2656 2.00000
159 -5.2403 2.00000
160 -5.2366 2.00000
161 -5.2106 2.00000
162 -5.1790 2.00000
163 -5.1437 2.00000
164 -5.1193 2.00000
165 -5.1009 2.00000
166 -5.0954 2.00000
167 -5.0680 2.00000
168 -4.9967 2.00000
169 -4.9858 2.00000
170 -4.9534 2.00000
171 -4.9130 2.00000
172 -4.9070 2.00000
173 -4.8819 2.00000
174 -4.8365 2.00000
175 -4.8243 2.00000
176 -4.8121 2.00000
177 -4.7883 2.00000
178 -4.7557 2.00000
179 -4.7108 2.00000
180 -4.6841 2.00000
181 -4.6729 2.00000
182 -4.6470 2.00000
183 -4.6398 2.00000
184 -4.6135 2.00000
185 -4.5846 2.00000
186 -4.5706 2.00000
187 -4.5553 2.00000
188 -4.5384 2.00000
189 -4.5299 2.00000
190 -4.5167 2.00000
191 -4.4886 2.00000
192 -4.4428 2.00000
193 -4.4270 2.00000
194 -4.4082 2.00000
195 -4.3931 2.00000
196 -4.3787 2.00000
197 -4.3429 2.00000
198 -4.3392 2.00000
199 -4.3200 2.00000
200 -4.2747 2.00000
201 -4.2441 2.00000
202 -4.2102 2.00000
203 -4.1883 2.00000
204 -4.1642 2.00000
205 -4.1405 2.00000
206 -4.1332 2.00000
207 -4.1108 2.00000
208 -4.0825 2.00000
209 -4.0682 2.00000
210 -4.0531 2.00000
211 -4.0363 2.00000
212 -4.0181 2.00000
213 -3.9713 2.00000
214 -3.9343 2.00000
215 -3.8951 2.00000
216 -3.8683 2.00000
217 -3.8602 2.00000
218 -3.8045 2.00000
219 -3.7968 2.00000
220 -3.7726 2.00000
221 -3.7594 2.00000
222 -3.7541 2.00000
223 -3.7347 2.00000
224 -3.6886 2.00000
225 -3.6596 2.00000
226 -3.6418 2.00000
227 -3.6176 2.00000
228 -3.6038 2.00000
229 -3.5975 2.00000
230 -3.5734 2.00000
231 -3.5560 2.00000
232 -3.5478 2.00000
233 -3.5347 2.00000
234 -3.5103 2.00000
235 -3.4709 2.00000
236 -3.4396 2.00000
237 -3.4119 2.00000
238 -3.4009 2.00000
239 -3.3809 2.00000
240 -3.3648 2.00000
241 -3.3583 2.00000
242 -3.3234 2.00000
243 -3.2933 2.00000
244 -3.2794 2.00000
245 -3.2387 2.00000
246 -3.2075 2.00000
247 -3.1765 2.00000
248 -3.1620 2.00000
249 -3.1539 2.00000
250 -3.1451 2.00000
251 -3.1231 2.00000
252 -3.1106 2.00000
253 -3.0774 2.00000
254 -3.0654 2.00000
255 -3.0334 2.00000
256 -3.0033 2.00001
257 -2.9905 2.00001
258 -2.9572 2.00003
259 -2.9547 2.00004
260 -2.9450 2.00005
261 -2.9317 2.00007
262 -2.8884 2.00025
263 -2.8796 2.00032
264 -2.8557 2.00060
265 -2.8483 2.00073
266 -2.8000 2.00229
267 -2.7608 2.00525
268 -2.7362 2.00845
269 -2.7025 2.01521
270 -2.6602 2.02856
271 -2.6578 2.02949
272 -2.5961 2.05676
273 -2.5447 2.07091
274 -2.5374 2.07053
275 -2.5032 2.05399
276 -2.4869 2.03477
277 -2.4539 1.96540
278 -2.4491 1.95127
279 -2.4037 1.76321
280 -2.3896 1.68420
281 2.6707 -0.00000
282 3.1196 0.00000
283 3.6520 0.00000
284 4.0377 0.00000
285 4.3778 0.00000
286 4.4014 0.00000
287 4.5170 0.00000
288 4.5819 0.00000
289 4.6632 0.00000
290 4.8410 0.00000
291 4.9505 0.00000
292 5.0374 0.00000
293 5.1109 0.00000
294 5.2969 0.00000
295 5.3040 0.00000
296 5.3891 0.00000
297 5.4043 0.00000
298 5.4357 0.00000
299 5.5437 0.00000
300 5.5605 0.00000
301 5.5855 0.00000
302 5.6746 0.00000
303 5.7769 0.00000
304 5.8380 0.00000
305 5.8580 0.00000
306 5.9526 0.00000
307 6.0153 0.00000
308 6.0902 0.00000
309 6.1655 0.00000
310 6.2187 0.00000
311 6.2454 0.00000
312 6.2829 0.00000
313 6.3384 0.00000
314 6.3833 0.00000
315 6.4134 0.00000
316 6.4514 0.00000
317 6.4902 0.00000
318 6.4999 0.00000
319 6.5466 0.00000
320 6.5620 0.00000
321 6.6070 0.00000
322 6.6166 0.00000
323 6.6504 0.00000
324 6.6827 0.00000
325 6.7010 0.00000
326 6.7467 0.00000
327 6.7940 0.00000
328 6.8019 0.00000
329 6.8688 0.00000
330 6.8850 0.00000
331 6.9197 0.00000
332 6.9329 0.00000
333 6.9425 0.00000
334 6.9982 0.00000
335 7.0304 0.00000
336 7.0507 0.00000
337 7.0883 0.00000
338 7.1050 0.00000
339 7.1779 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1776 2.00000
2 -21.7209 2.00000
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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 57482.40124 57430.48549-68872.85867 1.44222 306.20453 -142.23046
Hartree 67586.12498 67208.26405-56746.10604 28.58527 300.93690 -34.69605
E(xc) -2611.06765 -2609.34060 -2610.73947 0.78024 -0.16866 -0.32734
Local ************************117729.61957 -6.04505 -610.97689 134.49891
n-local -803.44229 -795.25052 -778.86297 -9.22774 -0.58334 -4.34849
augment 337.06022 331.33802 328.73163 -0.32492 0.36880 3.10987
Kinetic 10559.08851 10467.07900 10424.35613 -6.69306 4.71149 46.64087
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.8586358 -25.4708646 -42.2626249 8.5169667 0.4928206 2.6473104
in kB -11.4220498 -18.3451772 -30.4393021 6.1342740 0.3549499 1.9067031
external PRESSURE = -20.0688430 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
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length of vectors
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0.553E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.237E-03 -.309E-03 0.347E-03
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0.149E+02 0.211E+03 -.903E+03 -.213E+02 -.233E+03 0.919E+03 0.626E+01 0.221E+02 -.160E+02 0.133E-03 -.131E-03 -.234E-03
-.146E+02 -.616E+02 0.290E+03 0.181E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 -.923E-04 -.343E-04 -.435E-03
0.756E+02 0.128E+03 -.992E+03 -.876E+02 -.132E+03 0.102E+04 0.120E+02 0.370E+01 -.293E+02 -.154E-04 -.108E-03 0.809E-04
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.237E-03 -.215E-03 0.965E-03
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0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.121E+02 0.138E+02 -.214E-03 0.183E-03 -.415E-04
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0.468E+02 0.625E+02 -.183E+03 -.608E+02 -.759E+02 0.167E+03 0.130E+02 0.138E+02 0.174E+02 -.284E-03 0.304E-03 -.489E-03
0.119E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.267E-03 0.155E-03 0.218E-03
0.242E+02 0.154E+02 -.390E+03 -.343E+02 -.917E+01 0.402E+03 0.102E+02 -.618E+01 -.123E+02 0.539E-04 0.252E-03 -.580E-03
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0.534E+02 -.113E+03 -.645E+03 -.714E+02 0.114E+03 0.626E+03 0.179E+02 -.949E+00 0.193E+02 0.216E-03 0.167E-03 -.586E-03
-.234E+02 -.527E+02 0.302E+03 0.290E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.166E-03 0.167E-03 -.419E-03
0.481E+02 -.140E+03 -.820E+03 -.218E+02 0.128E+03 0.816E+03 -.263E+02 0.126E+02 0.438E+01 -.150E-03 -.366E-05 0.608E-04
0.577E+02 0.100E+03 -.912E+03 -.657E+02 -.103E+03 0.925E+03 0.811E+01 0.310E+01 -.125E+02 -.330E-03 -.752E-03 0.222E-04
0.526E+00 -.805E+01 -.496E+03 -.206E+02 0.332E+02 0.488E+03 0.201E+02 -.253E+02 0.806E+01 0.293E-03 -.383E-03 -.544E-03
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0.880E+02 -.152E+03 -.694E+03 -.999E+02 0.176E+03 0.668E+03 0.119E+02 -.235E+02 0.259E+02 -.231E-03 0.991E-04 -.132E-03
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0.154E+03 -.130E+03 -.867E+03 -.185E+03 0.143E+03 0.853E+03 0.312E+02 -.137E+02 0.153E+02 -.664E-03 -.434E-04 0.537E-03
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-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.229E-04 -.158E-04 0.873E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.248E-04 0.784E-04 0.103E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 -.520E-04 -.676E-04 0.812E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 -.403E-07 -.754E-04 0.956E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.446E-04 -.181E-04 0.143E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.937E-05 0.738E-04 0.138E-03
-.298E+02 0.431E+02 -.298E+02 0.350E+02 -.465E+02 0.256E+02 -.534E+01 0.351E+01 0.435E+01 0.417E-04 -.541E-04 -.118E-03
0.460E+02 0.545E+02 -.938E+02 -.517E+02 -.592E+02 0.904E+02 0.574E+01 0.464E+01 0.344E+01 -.534E-04 0.246E-04 -.528E-04
0.499E+02 -.754E+02 -.144E+03 -.551E+02 0.819E+02 0.144E+03 0.521E+01 -.641E+01 0.623E+00 -.303E-05 0.930E-04 -.248E-04
-.253E+02 0.751E+02 -.160E+03 0.278E+02 -.829E+02 0.161E+03 -.239E+01 0.778E+01 -.347E+00 -.173E-04 -.510E-04 0.669E-04
0.287E+02 -.392E+01 -.197E+03 -.331E+02 0.126E+01 0.204E+03 0.433E+01 0.261E+01 -.656E+01 -.408E-04 -.233E-04 0.467E-04
-.799E+02 -.500E+02 -.153E+03 0.866E+02 0.550E+02 0.154E+03 -.660E+01 -.504E+01 -.446E+00 0.274E-03 0.936E-04 0.973E-04
-.118E+02 -.153E+02 -.194E+03 0.144E+02 0.152E+02 0.201E+03 -.274E+01 -.147E-01 -.745E+01 -.104E-03 -.417E-05 0.140E-03
0.485E+02 -.666E+02 -.201E+03 -.506E+02 0.699E+02 0.207E+03 0.225E+01 -.350E+01 -.677E+01 -.618E-04 0.417E-04 0.740E-04
-----------------------------------------------------------------------------------------------
-.952E+02 -.791E+02 0.554E+02 0.583E-12 -.227E-12 0.455E-12 0.952E+02 0.791E+02 -.553E+02 -.254E-03 -.237E-02 -.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.034756 0.045590 0.011601
3.59852 1.21201 7.19910 -0.065343 -0.053715 0.023578
2.95640 0.87363 14.27434 -0.014319 0.015593 0.292919
0.93550 3.87752 3.50982 -0.017578 -0.008758 0.087343
0.86725 3.72603 10.84013 -0.158275 0.361294 -0.633756
3.38170 3.61775 5.35951 0.016004 0.014617 0.070555
3.33541 3.40383 12.57672 0.046247 0.165574 0.108974
1.21249 6.15458 8.95201 -0.046467 -0.149082 0.111556
3.65594 6.08705 7.18763 0.015823 0.023158 0.119502
3.09926 5.80219 14.39490 -0.230372 -0.018264 -0.352559
1.06302 8.73520 3.43736 0.015768 -0.008507 0.092577
0.81718 8.54004 10.86348 0.293104 -0.104085 -0.032311
3.46113 8.49872 5.35635 -0.002107 -0.050106 0.094625
3.32977 8.20017 12.62458 -0.181207 -0.090903 -0.058701
6.04509 1.69179 9.06343 0.063578 -0.081787 -0.231261
8.42924 0.96791 7.22369 0.071974 -0.006820 -0.008290
7.90298 1.20669 14.46612 -0.170715 -0.041668 -0.041665
5.77098 3.59982 3.48316 0.012334 0.023534 0.074039
5.80366 4.14238 10.80307 -0.202771 0.883033 -0.284960
8.20936 3.39079 5.37960 0.034036 -0.000649 0.098702
8.12436 3.44637 12.55821 -0.049501 0.035938 0.056170
6.11699 6.61877 9.02632 -0.053352 -0.069289 0.112016
8.49158 5.89577 7.15046 -0.004552 0.034771 0.091576
7.90390 6.41145 15.31600 0.295290 0.167581 -0.136859
5.84218 8.47711 3.46119 0.000035 0.012967 0.083202
5.70641 9.01642 10.85556 0.360195 -0.675362 0.470840
8.30775 8.28976 5.30811 0.003568 -0.012964 0.120703
8.14608 8.34277 12.77429 -0.084636 -0.205917 0.139147
9.38516 3.77658 15.24512 0.045196 0.225933 0.044738
5.25689 2.20455 15.28415 -0.007062 -0.212683 -0.123992
5.78723 4.91812 16.84929 0.038485 -0.041486 -0.096031
0.65333 0.17188 2.42458 -0.010024 -0.011584 -0.032939
0.74994 0.30361 10.27605 -0.112734 0.005921 -0.063130
2.89341 2.36961 6.29161 -0.003480 0.039234 -0.018504
2.95693 1.84274 12.95567 -0.046029 -0.107637 -0.123110
1.46045 2.64167 2.52413 0.009010 0.007607 -0.042499
1.47769 2.71859 9.72552 -0.026651 -0.103676 -0.034968
4.03057 4.79419 6.27937 0.009666 -0.111307 -0.061569
3.45432 4.29693 13.93791 -0.057054 -0.122402 -0.110542
4.48867 3.03385 4.31613 0.055960 -0.022595 -0.049224
4.32554 3.67707 11.26406 -0.471826 -0.671292 1.202934
2.12600 4.26732 4.55778 -0.073604 0.019029 -0.052864
1.88951 3.96680 12.04254 -0.038465 -0.059153 -0.024483
2.56083 0.70821 8.35057 0.037311 -0.000896 -0.022989
1.46873 0.71207 14.93384 0.046086 -0.010298 -0.091340
0.09234 1.43359 7.87808 -0.020728 0.025407 -0.032623
8.73553 2.25326 15.42486 0.046034 -0.024841 0.027650
0.45069 5.09392 2.57366 0.006790 -0.002483 -0.018906
0.64666 5.15975 10.10701 -0.252159 0.125073 -0.360743
2.96019 7.25541 6.28748 -0.024242 0.084661 -0.070134
3.65421 6.71581 13.16044 -0.073868 0.022209 -0.108935
1.57142 7.45479 2.50207 0.003105 -0.012756 -0.034171
1.35941 7.60751 9.65855 -0.037143 0.097663 0.045472
4.06550 9.69238 6.28906 0.017794 -0.061805 -0.040737
3.64525 9.21035 13.85798 0.010274 0.043045 0.024979
4.59993 7.91068 4.35144 0.058291 0.007846 -0.044890
4.24174 8.50351 11.33393 0.361078 0.215431 -0.436008
2.23129 9.13437 4.50555 -0.069428 0.022332 -0.054276
1.77542 8.43565 12.17799 0.089227 0.060450 0.038228
2.65578 5.64968 8.40041 0.026992 0.019979 -0.057607
0.23574 6.28246 7.66394 0.004020 0.045629 -0.059836
8.97693 5.25143 15.90582 0.026307 0.097634 -0.037695
5.39286 9.64919 2.45196 0.025735 -0.018587 -0.028085
5.56414 0.80571 10.34677 0.075351 -0.047104 0.255386
7.92117 1.92295 6.01240 -0.025238 0.062993 -0.025754
7.61680 1.95873 13.03044 0.014257 -0.025399 0.066094
6.29447 2.33133 2.54012 -0.008487 -0.006127 -0.032347
6.37552 3.18754 9.61375 0.063457 -0.055992 0.197580
8.52188 4.35878 6.64657 -0.009217 -0.109953 -0.088994
8.94771 4.18291 13.72732 -0.015964 -0.016626 0.003211
9.45771 3.23266 4.35854 0.092131 -0.017018 -0.077817
9.17844 3.20512 11.41567 1.186542 -0.330928 -1.832666
6.93539 3.97313 4.56129 -0.069310 0.019758 -0.051102
6.83825 4.25921 12.05429 0.030846 0.006780 0.012209
7.34988 0.97375 8.43341 -0.100363 0.028992 0.070063
6.48929 1.05465 15.30361 -0.129914 0.082018 -0.020333
4.90850 1.83569 7.92020 0.042134 0.015761 0.057913
3.82751 1.46292 15.53958 -0.004922 0.045984 -0.193863
5.35614 4.78866 2.48025 0.012742 0.010023 -0.046250
5.68422 5.66589 10.26642 -0.197294 0.030748 -0.321578
8.00619 6.80270 5.89388 -0.017768 0.076864 -0.069378
8.04451 6.99462 13.74862 -0.021463 0.076165 0.146495
6.33458 7.19421 2.52223 0.011606 0.002775 -0.030483
6.27448 8.11851 9.63065 -0.021304 0.121099 -0.059723
8.62408 9.22829 6.60010 0.003716 -0.070438 -0.058863
8.58932 9.53385 13.92968 -0.026849 0.090988 0.031688
9.55504 8.15649 4.28762 0.093806 -0.006143 -0.073679
9.08290 8.09782 11.38952 -0.939461 0.285750 1.985512
7.03777 8.88650 4.49301 -0.086381 0.050252 -0.076052
6.70892 8.84203 12.16583 0.045468 0.030570 0.041678
7.51958 6.08489 8.43223 -0.003717 -0.013998 -0.027376
6.45600 5.71687 15.55761 -0.134540 -0.070165 0.069485
5.02470 6.66391 7.83341 -0.032584 0.016401 -0.081189
3.95155 5.93435 15.76450 -0.015938 0.324936 0.824664
5.33338 3.42305 16.33330 0.139401 0.053379 0.113402
5.27496 2.69316 13.69791 0.018741 -0.072583 0.143889
8.11925 7.63467 16.39755 0.095546 -0.062371 -0.059120
1.16891 3.57950 15.76038 -0.012888 0.063568 -0.011938
1.57380 6.32269 14.64961 -0.023386 0.087869 -0.171891
7.00017 4.53371 17.93830 0.112414 -0.015737 -0.048896
4.75871 5.71282 17.91236 0.365352 -0.122042 0.698543
0.96103 1.11568 2.52083 -0.000781 -0.003591 0.005273
1.90207 2.92574 1.70741 0.006528 -0.012039 0.018746
0.89076 5.98822 2.57460 -0.000943 -0.008482 0.010711
2.00258 7.70348 1.66802 0.000730 -0.009858 0.034531
5.72800 0.84158 2.53904 0.001344 -0.013261 -0.012459
6.67070 2.59686 1.68494 0.001181 -0.005993 0.023212
5.73064 5.71084 2.54542 0.005638 -0.006811 0.007969
6.72419 7.44694 1.66909 0.007753 -0.013293 0.030601
5.96729 2.23167 13.16788 -0.066128 0.066788 0.064933
0.79423 0.15521 14.49734 -0.019646 -0.000340 0.017690
7.49608 8.37368 16.29782 0.020615 0.089324 0.067759
1.43489 2.63721 15.78820 0.029350 -0.010550 0.007219
1.08706 5.99986 15.42668 -0.056846 -0.053421 0.091396
7.75614 5.14195 17.97339 0.106899 -0.027216 -0.034765
5.11852 5.70290 18.82916 -0.142827 -0.082227 -0.562989
3.64197 6.38229 16.58644 0.095738 -0.225456 -0.558780
-----------------------------------------------------------------------------------
total drift: 0.033989 -0.003783 0.036927
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3395850203 eV
energy without entropy= -846.4846236425 energy(sigma->0) = -846.38793123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.984 0.501 2.116
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 1.001 0.516 2.149
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.998 0.527 2.152
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.230
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.932 0.457 2.007
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.087
27 0.617 0.981 0.519 2.116
28 0.598 0.882 0.424 1.904
29 0.623 0.959 0.477 2.059
30 0.621 0.960 0.482 2.064
31 0.609 0.917 0.448 1.974
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.236 2.978 0.006 4.220
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.005 0.006 4.248
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 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.965 0.006 4.208
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.993 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.197
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.237
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
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 2.949 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.219
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.956 0.004 4.189
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 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.976 0.006 4.222
93 1.230 3.008 0.005 4.243
94 1.239 2.990 0.009 4.239
95 1.227 2.998 0.004 4.230
96 1.246 2.974 0.010 4.231
97 1.245 2.951 0.011 4.206
98 1.246 2.957 0.011 4.214
99 1.242 2.967 0.010 4.220
100 1.246 2.945 0.011 4.202
101 1.248 2.937 0.011 4.196
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.153
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.158
115 0.153 0.006 0.000 0.160
116 0.151 0.005 0.000 0.156
117 0.145 0.006 0.000 0.151
--------------------------------------------------
tot 108.12 239.27 16.09 363.47
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. 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): 1082.717
User time (sec): 862.297
System time (sec): 220.420
Elapsed time (sec): 1083.357
Maximum memory used (kb): 953568.
Average memory used (kb): N/A
Minor page faults: 326275
Major page faults: 0
Voluntary context switches: 25600