iterations/neb0_image07_iter20_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 02:05:36
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 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
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 0.343 0.350 0.538- 43 1.64 39 1.65 35 1.66 41 1.68
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 0.320 0.598 0.616- 39 1.62 99 1.62 51 1.62 94 1.66
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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.840 0.539- 51 1.61 57 1.62 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 0.813 0.122 0.617- 66 1.64 47 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 0.353 0.536- 72 1.58 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 0.812 0.655 0.652- 97 1.65 92 1.66 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 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.67
30 0.543 0.220 0.652- 95 1.63 78 1.64 96 1.66 76 1.70
31 0.587 0.511 0.720- 101 1.66 100 1.67 95 1.70 92 1.72
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 0.304 0.188 0.553- 3 1.64 7 1.66
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 0.357 0.443 0.597- 10 1.62 7 1.65
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.68
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.195 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 1.63
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 0.376 0.688 0.563- 14 1.61 10 1.62
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 0.944 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 1.62 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.183 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 0.928 0.541 0.678- 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 0.783 0.200 0.556- 21 1.64 17 1.64
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 1.58 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.514- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.667 0.097 0.651- 17 1.65 30 1.70
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.64 3 1.64
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 0.830 0.718 0.586- 28 1.65 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 0.886 0.979 0.594- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.578 0.659- 24 1.66 31 1.72
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.400 0.619 0.678- 117 0.96 10 1.66
95 0.558 0.348 0.697- 30 1.63 31 1.70
96 0.542 0.272 0.585- 110 0.98 30 1.66
97 0.831 0.781 0.699- 112 0.97 24 1.65
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.625- 114 0.97 10 1.62
100 0.713 0.466 0.764- 115 0.96 31 1.67
101 0.493 0.593 0.768- 116 0.97 31 1.66
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 0.614 0.230 0.561- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.114 0.615 0.658- 99 0.97
115 0.795 0.520 0.768- 100 0.96
116 0.520 0.587 0.807- 101 0.97
117 0.372 0.667 0.712- 94 0.96
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
0.303337360 0.088737200 0.608969640
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342707370 0.350320960 0.538003060
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320422750 0.597822060 0.616176360
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341924930 0.839526410 0.539107920
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813244260 0.122001370 0.616803150
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833771870 0.353415560 0.536188670
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812408840 0.654983640 0.652259370
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837044300 0.856237180 0.545057500
0.964306390 0.387838410 0.650768040
0.543403980 0.220237860 0.652318700
0.586738250 0.510581920 0.719713830
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304126060 0.188103070 0.552574740
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356509890 0.442936820 0.596622820
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194544440 0.406714470 0.514068520
0.262802610 0.072679470 0.356440280
0.150968880 0.072882860 0.637228720
0.009476160 0.147120430 0.336272340
0.896368030 0.230995150 0.658043940
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.376389170 0.688080780 0.562720050
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373844400 0.943596660 0.591710390
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183064080 0.865881330 0.519626000
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.928004390 0.541472790 0.678370450
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782947320 0.200134560 0.555899780
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918349950 0.429190740 0.586008670
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701931450 0.436571690 0.514407750
0.754273190 0.099930330 0.359976310
0.667451720 0.097416650 0.651250860
0.503729170 0.188385610 0.338070050
0.393801290 0.147876060 0.662707110
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.830378650 0.718226560 0.586020020
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885953420 0.978581150 0.593500610
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689343940 0.907766200 0.519154410
0.771688900 0.624455430 0.359925960
0.662051400 0.577558190 0.659243480
0.515654500 0.683876040 0.334365410
0.400133100 0.618721720 0.678073060
0.557638250 0.347825260 0.696838110
0.542433190 0.272135090 0.584650540
0.830678660 0.780757180 0.699096060
0.121204920 0.365643410 0.672667420
0.162657340 0.647605000 0.624553420
0.712655980 0.465960950 0.764081310
0.492819330 0.592994800 0.767714320
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
0.614487750 0.229596910 0.561099390
0.081386020 0.015898150 0.618811980
0.768666790 0.858500690 0.695107200
0.147652220 0.268604060 0.674001120
0.113674310 0.615034870 0.658115250
0.794612300 0.519704650 0.768488790
0.519933180 0.587114740 0.807343000
0.372101570 0.666844610 0.711931710
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
0.30333736 0.08873720 0.60896964
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34270737 0.35032096 0.53800306
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32042275 0.59782206 0.61617636
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34192493 0.83952641 0.53910792
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81324426 0.12200137 0.61680315
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83377187 0.35341556 0.53618867
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81240884 0.65498364 0.65225937
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83704430 0.85623718 0.54505750
0.96430639 0.38783841 0.65076804
0.54340398 0.22023786 0.65231870
0.58673825 0.51058192 0.71971383
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30412606 0.18810307 0.55257474
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35650989 0.44293682 0.59662282
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19454444 0.40671447 0.51406852
0.26280261 0.07267947 0.35644028
0.15096888 0.07288286 0.63722872
0.00947616 0.14712043 0.33627234
0.89636803 0.23099515 0.65804394
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37638917 0.68808078 0.56272005
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37384440 0.94359666 0.59171039
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18306408 0.86588133 0.51962600
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92800439 0.54147279 0.67837045
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78294732 0.20013456 0.55589978
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91834995 0.42919074 0.58600867
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70193145 0.43657169 0.51440775
0.75427319 0.09993033 0.35997631
0.66745172 0.09741665 0.65125086
0.50372917 0.18838561 0.33807005
0.39380129 0.14787606 0.66270711
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.83037865 0.71822656 0.58602002
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88595342 0.97858115 0.59350061
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68934394 0.90776620 0.51915441
0.77168890 0.62445543 0.35992596
0.66205140 0.57755819 0.65924348
0.51565450 0.68387604 0.33436541
0.40013310 0.61872172 0.67807306
0.55763825 0.34782526 0.69683811
0.54243319 0.27213509 0.58465054
0.83067866 0.78075718 0.69909606
0.12120492 0.36564341 0.67266742
0.16265734 0.64760500 0.62455342
0.71265598 0.46596095 0.76408131
0.49281933 0.59299480 0.76771432
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
0.61448775 0.22959691 0.56109939
0.08138602 0.01589815 0.61881198
0.76866679 0.85850069 0.69510720
0.14765222 0.26860406 0.67400112
0.11367431 0.61503487 0.65811525
0.79461230 0.51970465 0.76848879
0.51993318 0.58711474 0.80734300
0.37210157 0.66684461 0.71193171
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95581630 0.86468367 14.26674586
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33945028 3.41363954 12.60416353
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12230181 5.82536946 14.43558259
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.33182593 8.18061399 12.63004784
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92451231 1.18882039 14.45026682
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12453991 3.44379431 12.56165658
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91637171 6.38237018 15.28092380
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15642751 8.34344908 12.76943269
9.39651004 3.77922158 15.24598540
5.29510227 2.14606818 15.28231376
5.71736526 4.97527361 16.86122530
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96350165 1.83293651 12.94554418
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47394645 4.31611811 13.97748851
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89570328 3.96315594 12.04343278
2.56083273 0.70821201 8.35056882
1.47108908 0.71019391 14.92879054
0.09233874 1.43358855 7.87808077
8.73449692 2.25089066 15.41644285
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66765652 6.70487931 13.18322526
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64285946 9.19470781 13.86240167
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78383498 8.43742476 12.17363165
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.04277174 5.27628414 15.89264582
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62928923 1.95017520 13.02344216
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94869578 4.18217191 13.72882360
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83984467 4.25409425 12.05138016
7.34987933 0.97375311 8.43340980
6.50386314 0.94925901 15.25729675
4.90849823 1.83568967 7.92019695
3.83732579 1.44095165 15.52569011
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.09147529 6.99862943 13.72908950
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63301363 9.53560787 13.90434237
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71718794 8.84556434 12.16258339
7.51958358 6.08489354 8.43223021
6.45124070 5.62791182 15.44454529
5.02470246 6.66390697 7.83340583
3.89902497 6.02902243 15.88567867
5.43380555 3.38932064 16.32530025
5.28564258 2.65177140 13.69700576
8.09439868 7.60794780 16.37819878
1.18105953 3.56294639 15.75903706
1.58498517 6.31047035 14.63183767
6.94434792 4.54047260 17.90065242
4.80218925 5.77833109 17.98576542
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
5.98776527 2.23726576 13.14525696
0.79305142 0.15491666 14.49732905
7.49013518 8.36550544 16.28474905
1.43877048 2.61736391 15.79028256
1.10767885 5.99309658 15.41811348
7.74295653 5.06416842 18.00390946
5.06639528 5.72103390 18.91417345
3.62587677 6.49794727 16.67890828
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (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) : 0.4232702E+04 (-0.2385667E+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 = 46015.59480091
-Hartree energ DENC = -76131.26053192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62807574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00112304
eigenvalues EBANDS = -1924.31900313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4232.70213496 eV
energy without entropy = 4232.70325800 energy(sigma->0) = 4232.70250931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4657948E+04 (-0.4560581E+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 = 46015.59480091
-Hartree energ DENC = -76131.26053192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62807574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01750858
eigenvalues EBANDS = -6582.28610835
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.24633864 eV
energy without entropy = -425.26384722 energy(sigma->0) = -425.25217483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5168693E+03 (-0.5145841E+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 = 46015.59480091
-Hartree energ DENC = -76131.26053192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62807574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04532976
eigenvalues EBANDS = -7099.18320839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.11561750 eV
energy without entropy = -942.16094726 energy(sigma->0) = -942.13072742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1241894E+02 (-0.1237211E+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 = 46015.59480091
-Hartree energ DENC = -76131.26053192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62807574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04735661
eigenvalues EBANDS = -7111.60417832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.53456057 eV
energy without entropy = -954.58191718 energy(sigma->0) = -954.55034611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4035522E+00 (-0.4029907E+00)
number of electron 560.0000416 magnetization
augmentation part 51.8908934 magnetization
Broyden mixing:
rms(total) = 0.80966E+01 rms(broyden)= 0.80909E+01
rms(prec ) = 0.84095E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -76131.26053192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.62807574
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.04685618
eigenvalues EBANDS = -7112.00723006
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.93811274 eV
energy without entropy = -954.98496892 energy(sigma->0) = -954.95373147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080254E+03 (-0.4707595E+02)
number of electron 560.0000357 magnetization
augmentation part 42.2403988 magnetization
Broyden mixing:
rms(total) = 0.37445E+01 rms(broyden)= 0.37422E+01
rms(prec ) = 0.37779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
1.1313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77452.80381188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.40551454
PAW double counting = 45739.67375320 -45342.99042058
entropy T*S EENTRO = 0.05660157
eigenvalues EBANDS = -5742.56628790
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.91267915 eV
energy without entropy = -846.96928072 energy(sigma->0) = -846.93154634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.5075508E+00 (-0.1444806E+01)
number of electron 560.0000357 magnetization
augmentation part 41.5617794 magnetization
Broyden mixing:
rms(total) = 0.14561E+01 rms(broyden)= 0.14559E+01
rms(prec ) = 0.14859E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2737
1.2737 1.2737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77672.62174670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.39434728
PAW double counting = 65117.17191746 -64720.14178600
entropy T*S EENTRO = 0.10310817
eigenvalues EBANDS = -5533.62294047
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.40512837 eV
energy without entropy = -846.50823653 energy(sigma->0) = -846.43949776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2969432E+00 (-0.9526975E-01)
number of electron 560.0000355 magnetization
augmentation part 41.7754596 magnetization
Broyden mixing:
rms(total) = 0.62037E+00 rms(broyden)= 0.62019E+00
rms(prec ) = 0.64078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4796
1.0635 1.0635 2.3117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77787.04225373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.31325907
PAW double counting = 74913.94473669 -74516.95981769
entropy T*S EENTRO = 0.08289370
eigenvalues EBANDS = -5422.75897507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.10818513 eV
energy without entropy = -846.19107882 energy(sigma->0) = -846.13581636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3858
total energy-change (2. order) : 0.1207727E+00 (-0.7869119E-01)
number of electron 560.0000357 magnetization
augmentation part 41.7104986 magnetization
Broyden mixing:
rms(total) = 0.12941E+00 rms(broyden)= 0.12930E+00
rms(prec ) = 0.14338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
2.5153 1.1079 1.1079 0.8174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77902.72837293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.43426658
PAW double counting = 81762.19250953 -81365.71889137
entropy T*S EENTRO = 0.01875351
eigenvalues EBANDS = -5311.49764960
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.98741238 eV
energy without entropy = -846.00616588 energy(sigma->0) = -845.99366355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.9051675E-02 (-0.1762782E-01)
number of electron 560.0000357 magnetization
augmentation part 41.6783315 magnetization
Broyden mixing:
rms(total) = 0.96995E-01 rms(broyden)= 0.96965E-01
rms(prec ) = 0.10760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.5460 1.2629 1.0956 0.9244 0.9244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77938.28199377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.60553546
PAW double counting = 82585.23256753 -82188.79604172
entropy T*S EENTRO = 0.01555275
eigenvalues EBANDS = -5277.06595285
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.97836070 eV
energy without entropy = -845.99391345 energy(sigma->0) = -845.98354495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1537461E-01 (-0.4814742E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6697281 magnetization
Broyden mixing:
rms(total) = 0.48550E-01 rms(broyden)= 0.48516E-01
rms(prec ) = 0.59940E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
2.5601 1.5763 0.8789 1.0208 1.0696 1.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77956.44092434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.86622419
PAW double counting = 82285.14756456 -81888.63570884
entropy T*S EENTRO = 0.02234595
eigenvalues EBANDS = -5259.23445950
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96298609 eV
energy without entropy = -845.98533204 energy(sigma->0) = -845.97043474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.8142150E-02 (-0.1141724E-02)
number of electron 560.0000357 magnetization
augmentation part 41.6734612 magnetization
Broyden mixing:
rms(total) = 0.38050E-01 rms(broyden)= 0.37942E-01
rms(prec ) = 0.50458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3438
2.5623 1.4349 1.4349 1.1618 1.1618 0.8255 0.8255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77973.28872040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.99473997
PAW double counting = 82036.90902307 -81640.32837756
entropy T*S EENTRO = 0.03310543
eigenvalues EBANDS = -5242.58658635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95484394 eV
energy without entropy = -845.98794937 energy(sigma->0) = -845.96587908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4335
total energy-change (2. order) : 0.7867178E-02 (-0.1475710E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6709064 magnetization
Broyden mixing:
rms(total) = 0.72827E-01 rms(broyden)= 0.72410E-01
rms(prec ) = 0.84357E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
2.5555 1.5385 1.2863 1.2863 1.1063 0.8953 0.8953 0.2083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77986.85599104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.06270081
PAW double counting = 81946.59166174 -81549.98820677
entropy T*S EENTRO = 0.06358906
eigenvalues EBANDS = -5229.13270246
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94697676 eV
energy without entropy = -846.01056582 energy(sigma->0) = -845.96817312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.7024001E-02 (-0.6707293E-03)
number of electron 560.0000356 magnetization
augmentation part 41.6699969 magnetization
Broyden mixing:
rms(total) = 0.56596E-01 rms(broyden)= 0.56510E-01
rms(prec ) = 0.70229E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.5310 2.0587 1.1299 1.1299 1.0284 0.9424 0.9424 0.4009 0.3265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77991.15533386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.10195604
PAW double counting = 81884.83017185 -81488.21284659
entropy T*S EENTRO = 0.07538755
eigenvalues EBANDS = -5224.89125965
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.93995276 eV
energy without entropy = -846.01534031 energy(sigma->0) = -845.96508194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4083
total energy-change (2. order) :-0.4766609E-02 (-0.5306869E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6704156 magnetization
Broyden mixing:
rms(total) = 0.26769E-01 rms(broyden)= 0.26278E-01
rms(prec ) = 0.35979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.5243 2.5243 0.6097 1.1473 1.1473 1.0437 1.0437 0.8482 0.6436 0.3095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -77992.43519702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.12330140
PAW double counting = 81818.63145803 -81422.00515558
entropy T*S EENTRO = 0.04454301
eigenvalues EBANDS = -5223.61564111
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94471937 eV
energy without entropy = -845.98926238 energy(sigma->0) = -845.95956704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1123374E-02 (-0.2707608E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6690480 magnetization
Broyden mixing:
rms(total) = 0.21841E-01 rms(broyden)= 0.21709E-01
rms(prec ) = 0.27977E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
2.7100 2.5355 1.1810 1.1810 1.1017 1.1017 0.9621 0.8490 0.8490 0.6163
0.3074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78002.42976748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.17965789
PAW double counting = 81755.12095645 -81358.47410856
entropy T*S EENTRO = 0.03277810
eigenvalues EBANDS = -5213.68733105
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94584274 eV
energy without entropy = -845.97862085 energy(sigma->0) = -845.95676878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.1439675E-02 (-0.3250067E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6708129 magnetization
Broyden mixing:
rms(total) = 0.12180E-01 rms(broyden)= 0.12142E-01
rms(prec ) = 0.17342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
3.4118 2.5462 0.6129 1.9002 1.1635 1.1635 1.0091 1.0091 0.8831 0.8831
0.9255 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78014.87548400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.20907830
PAW double counting = 81753.46869123 -81356.80281124
entropy T*S EENTRO = 0.02881026
eigenvalues EBANDS = -5201.28753887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.94728242 eV
energy without entropy = -845.97609268 energy(sigma->0) = -845.95688584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) :-0.5610685E-02 (-0.2904723E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6713280 magnetization
Broyden mixing:
rms(total) = 0.20749E-01 rms(broyden)= 0.20683E-01
rms(prec ) = 0.24343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3538
3.5771 2.5645 0.6127 1.7330 1.7330 1.1408 1.1408 1.1044 1.1044 0.9112
0.8352 0.8352 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78032.52478531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.25832010
PAW double counting = 81773.93643081 -81377.26093118
entropy T*S EENTRO = 0.02722928
eigenvalues EBANDS = -5183.70112871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95289311 eV
energy without entropy = -845.98012238 energy(sigma->0) = -845.96196953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2427191E-02 (-0.4745807E-03)
number of electron 560.0000357 magnetization
augmentation part 41.6714042 magnetization
Broyden mixing:
rms(total) = 0.12556E-01 rms(broyden)= 0.12395E-01
rms(prec ) = 0.14060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
3.8352 2.5800 0.6129 1.7251 1.7251 1.1338 1.1338 1.1230 1.1230 0.8442
0.8442 0.8758 0.3073 0.2588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78035.81720454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27329905
PAW double counting = 81794.76079907 -81398.09283932
entropy T*S EENTRO = 0.02718496
eigenvalues EBANDS = -5180.41853142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95532030 eV
energy without entropy = -845.98250526 energy(sigma->0) = -845.96438195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1475593E-02 (-0.4123897E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6714343 magnetization
Broyden mixing:
rms(total) = 0.12270E-01 rms(broyden)= 0.12264E-01
rms(prec ) = 0.13881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
4.1499 2.6451 2.2333 0.6133 1.2229 1.2229 1.2209 1.1442 1.1442 0.9049
0.9049 0.8055 0.8339 0.8339 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78038.15166303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27738769
PAW double counting = 81801.59548613 -81404.92792137
entropy T*S EENTRO = 0.02680530
eigenvalues EBANDS = -5178.08886252
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95679589 eV
energy without entropy = -845.98360119 energy(sigma->0) = -845.96573099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4461
total energy-change (2. order) :-0.2079057E-02 (-0.5414893E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6710249 magnetization
Broyden mixing:
rms(total) = 0.10972E-01 rms(broyden)= 0.10970E-01
rms(prec ) = 0.12739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4494
5.6624 2.6789 2.4551 0.6133 1.2312 1.2312 1.1585 1.1585 1.2983 1.0764
1.0764 0.9689 0.8446 0.8446 0.3072 0.5855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78040.47495604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27891658
PAW double counting = 81814.83516355 -81418.17132243
entropy T*S EENTRO = 0.02614765
eigenvalues EBANDS = -5175.76479615
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.95887495 eV
energy without entropy = -845.98502259 energy(sigma->0) = -845.96759083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.1578110E-02 (-0.5431114E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6707412 magnetization
Broyden mixing:
rms(total) = 0.12590E-01 rms(broyden)= 0.12589E-01
rms(prec ) = 0.14733E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
5.9152 2.6374 2.4364 0.6134 1.3899 1.3899 1.1576 1.1576 1.3179 1.0737
1.0737 1.0500 0.8276 0.8276 0.3072 0.5791 0.5791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78042.68285627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28372678
PAW double counting = 81819.20829090 -81422.54625352
entropy T*S EENTRO = 0.02587016
eigenvalues EBANDS = -5173.56120301
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96045306 eV
energy without entropy = -845.98632322 energy(sigma->0) = -845.96907644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) :-0.6931134E-03 (-0.6842839E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6707165 magnetization
Broyden mixing:
rms(total) = 0.14775E-01 rms(broyden)= 0.14774E-01
rms(prec ) = 0.17184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3542
5.9140 2.6360 2.4373 0.6134 1.3964 1.3964 1.1587 1.1587 1.3120 1.0749
1.0749 1.0490 0.8281 0.8281 0.3072 0.5592 0.5592 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78043.16247191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28431515
PAW double counting = 81816.32524835 -81419.66355266
entropy T*S EENTRO = 0.02576679
eigenvalues EBANDS = -5173.08242380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96114617 eV
energy without entropy = -845.98691296 energy(sigma->0) = -845.96973510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.4821190E-04 (-0.3236918E-04)
number of electron 560.0000357 magnetization
augmentation part 41.6708974 magnetization
Broyden mixing:
rms(total) = 0.15979E-01 rms(broyden)= 0.15979E-01
rms(prec ) = 0.18314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
5.9168 2.6309 2.4344 0.6134 1.3850 1.3850 1.1595 1.1595 1.3126 1.0786
1.0786 1.0458 0.8289 0.8289 0.3072 0.5428 0.5428 0.0161 0.1228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78043.17161132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28431811
PAW double counting = 81816.32169041 -81419.65999811
entropy T*S EENTRO = 0.02576140
eigenvalues EBANDS = -5173.07332678
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96119438 eV
energy without entropy = -845.98695578 energy(sigma->0) = -845.96978151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.6735645E-05 (-0.3143774E-06)
number of electron 560.0000357 magnetization
augmentation part 41.6708974 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46015.59480091
-Hartree energ DENC = -78043.16869446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.28434001
PAW double counting = 81816.23681134 -81419.57508262
entropy T*S EENTRO = 0.02576093
eigenvalues EBANDS = -5173.07629475
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.96118765 eV
energy without entropy = -845.98694858 energy(sigma->0) = -845.96977462
--------------------------------------------------------------------------------------------------------
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 -90.0832 2 -90.1861 3 -89.8278 4 -90.0501 5 -89.7548
6 -90.2148 7 -90.1045 8 -89.9825 9 -90.1367 10 -89.8392
11 -90.0304 12 -90.1425 13 -90.2050 14 -89.9689 15 -90.2307
16 -90.1692 17 -90.7952 18 -90.0581 19 -90.0587 20 -90.1878
21 -90.0941 22 -90.0337 23 -90.0708 24 -90.3955 25 -90.0426
26 -90.2743 27 -90.1878 28 -90.8924 29 -90.4796 30 -90.2950
31 -90.4425 32 -75.6046 33 -76.0376 34 -76.0929 35 -75.5438
36 -76.5994 37 -75.8301 38 -76.0902 39 -75.5984 40 -76.1142
41 -75.8556 42 -76.1180 43 -75.2960 44 -76.0229 45 -75.9664
46 -76.0389 47 -76.3703 48 -75.6282 49 -75.7084 50 -76.0508
51 -75.9006 52 -76.5805 53 -75.9737 54 -76.1035 55 -75.8530
56 -76.1060 57 -76.0078 58 -76.1029 59 -76.0342 60 -75.9601
61 -75.9341 62 -76.1982 63 -75.6220 64 -76.2203 65 -76.0865
66 -76.5410 67 -76.6380 68 -76.1516 69 -76.0580 70 -76.2333
71 -76.1311 72 -75.9851 73 -76.1034 74 -76.2013 75 -76.0992
76 -76.3102 77 -76.1270 78 -75.8964 79 -75.6470 80 -75.8450
81 -76.0517 82 -76.1707 83 -76.6356 84 -75.9878 85 -76.1006
86 -76.5803 87 -76.1160 88 -76.2189 89 -76.0913 90 -76.1330
91 -76.0187 92 -75.6353 93 -76.0429 94 -76.4558 95 -75.7645
96 -75.9517 97 -75.9573 98 -76.0269 99 -75.7189 100 -75.3632
101 -76.2722 102 -39.0765 103 -40.8215 104 -39.1141 105 -40.7949
106 -39.0776 107 -40.8524 108 -39.1119 109 -40.8529 110 -39.9536
111 -39.9932 112 -40.2161 113 -39.8792 114 -39.8538 115 -39.8843
116 -40.5055 117 -40.5502
E-fermi : -1.9030 XC(G=0): -6.1557 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7299 2.00000
3 -21.5474 2.00000
4 -21.4676 2.00000
5 -21.4616 2.00000
6 -21.4376 2.00000
7 -21.3557 2.00000
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10 -21.3020 2.00000
11 -21.2656 2.00000
12 -21.2312 2.00000
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93 -9.0151 2.00000
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100 -8.5950 2.00000
101 -8.5794 2.00000
102 -8.5011 2.00000
103 -8.4055 2.00000
104 -8.2536 2.00000
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106 -8.1491 2.00000
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110 -8.0645 2.00000
111 -7.9979 2.00000
112 -7.9863 2.00000
113 -7.9365 2.00000
114 -7.9142 2.00000
115 -7.8853 2.00000
116 -7.8501 2.00000
117 -7.8099 2.00000
118 -7.7629 2.00000
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124 -7.5836 2.00000
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148 -5.4935 2.00000
149 -5.4500 2.00000
150 -5.4381 2.00000
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159 -5.2099 2.00000
160 -5.1844 2.00000
161 -5.1617 2.00000
162 -5.1119 2.00000
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196 -4.3307 2.00000
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203 -4.1546 2.00000
204 -4.1390 2.00000
205 -4.1141 2.00000
206 -4.1029 2.00000
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208 -4.0456 2.00000
209 -4.0220 2.00000
210 -3.9869 2.00000
211 -3.9759 2.00000
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213 -3.9084 2.00000
214 -3.8999 2.00000
215 -3.8770 2.00000
216 -3.8717 2.00000
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218 -3.8330 2.00000
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220 -3.7715 2.00000
221 -3.7629 2.00000
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226 -3.6131 2.00000
227 -3.5918 2.00000
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231 -3.4828 2.00000
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235 -3.4365 2.00000
236 -3.4043 2.00000
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238 -3.3790 2.00000
239 -3.3484 2.00000
240 -3.3315 2.00000
241 -3.2993 2.00000
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243 -3.2374 2.00000
244 -3.2196 2.00000
245 -3.2127 2.00000
246 -3.1983 2.00000
247 -3.1907 2.00000
248 -3.1732 2.00000
249 -3.1181 2.00000
250 -3.0894 2.00000
251 -3.0820 2.00000
252 -3.0740 2.00000
253 -3.0665 2.00000
254 -3.0501 2.00000
255 -3.0084 2.00000
256 -2.9963 2.00000
257 -2.9606 2.00000
258 -2.9515 2.00000
259 -2.9329 2.00000
260 -2.9187 2.00000
261 -2.9102 2.00000
262 -2.8641 2.00000
263 -2.8375 2.00000
264 -2.8237 2.00000
265 -2.7934 2.00000
266 -2.7300 2.00000
267 -2.7002 2.00000
268 -2.6899 2.00000
269 -2.6812 2.00000
270 -2.6671 2.00000
271 -2.6415 2.00000
272 -2.6027 2.00001
273 -2.5758 2.00002
274 -2.5587 2.00004
275 -2.5160 2.00013
276 -2.4955 2.00023
277 -2.4300 2.00124
278 -2.3614 2.00557
279 -2.0829 2.02265
280 -2.0560 1.96113
281 2.7546 -0.00000
282 3.0168 -0.00000
283 3.6164 0.00000
284 4.0268 0.00000
285 4.2604 0.00000
286 4.2806 0.00000
287 4.5378 0.00000
288 4.6476 0.00000
289 4.7179 0.00000
290 4.8300 0.00000
291 4.9365 0.00000
292 4.9922 0.00000
293 5.0720 0.00000
294 5.1759 0.00000
295 5.2049 0.00000
296 5.3401 0.00000
297 5.4072 0.00000
298 5.4444 0.00000
299 5.5121 0.00000
300 5.5449 0.00000
301 5.6157 0.00000
302 5.6916 0.00000
303 5.7701 0.00000
304 5.8756 0.00000
305 5.9099 0.00000
306 5.9739 0.00000
307 6.0748 0.00000
308 6.1133 0.00000
309 6.1371 0.00000
310 6.1670 0.00000
311 6.1880 0.00000
312 6.2094 0.00000
313 6.3347 0.00000
314 6.3715 0.00000
315 6.4113 0.00000
316 6.4522 0.00000
317 6.4739 0.00000
318 6.5093 0.00000
319 6.5228 0.00000
320 6.5586 0.00000
321 6.5710 0.00000
322 6.6269 0.00000
323 6.6393 0.00000
324 6.6533 0.00000
325 6.7126 0.00000
326 6.7428 0.00000
327 6.7628 0.00000
328 6.7941 0.00000
329 6.8425 0.00000
330 6.8510 0.00000
331 6.8998 0.00000
332 6.9161 0.00000
333 6.9872 0.00000
334 7.0162 0.00000
335 7.0283 0.00000
336 7.0906 0.00000
337 7.0968 0.00000
338 7.1223 0.00000
339 7.1694 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.9948 2.00000
2 -21.6431 2.00000
3 -21.6072 2.00000
4 -21.5403 2.00000
5 -21.4771 2.00000
6 -21.3978 2.00000
7 -21.3764 2.00000
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11 -21.2393 2.00000
12 -21.2129 2.00000
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14 -21.1539 2.00000
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17 -20.8990 2.00000
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22 -20.6324 2.00000
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25 -20.5054 2.00000
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27 -20.4301 2.00000
28 -20.3770 2.00000
29 -20.3024 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.183 26.769 -0.002 -0.002 -0.001 -0.004 -0.003 -0.002
26.769 37.360 -0.003 -0.002 -0.002 -0.006 -0.005 -0.003
-0.002 -0.003 4.279 -0.000 0.000 7.980 -0.000 0.000
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-0.001 -0.002 0.000 -0.000 4.279 0.000 -0.000 7.980
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-0.003 -0.005 -0.000 7.980 -0.000 -0.001 14.893 -0.001
-0.002 -0.003 0.000 -0.000 7.980 0.000 -0.001 14.893
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.195 -0.001 0.072 -0.080 -0.002 -0.031
-7.077 3.881 -0.114 0.004 -0.040 0.046 0.000 0.018
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-0.031 0.018 0.046 -0.009 -1.965 -0.018 0.003 0.666
------------------------ 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 57474.80163 57494.27680-68953.67225 -38.82814 333.78073 -152.92205
Hartree 67601.64528 67284.90825-56846.23034 12.00919 316.34079 -51.31969
E(xc) -2610.29448 -2608.50842 -2609.86812 0.81023 -0.09317 -0.29842
Local ************************117914.82341 47.69707 -651.81299 162.81976
n-local -805.41720 -797.36194 -781.39233 -10.64984 -0.73659 -4.13782
augment 337.33204 331.56983 328.76578 -0.13095 0.19576 3.02476
Kinetic 10556.97628 10464.80790 10418.07414 -3.99579 1.48582 44.44201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1685769 -29.7565366 -45.9025072 6.9117710 -0.8396461 1.6085526
in kB -13.8060072 -21.4318966 -33.0608969 4.9781452 -0.6047481 1.1585466
external PRESSURE = -22.7662669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.546E+02 -.135E+03 -.825E+03 -.325E+02 0.122E+03 0.819E+03 -.215E+02 0.119E+02 0.506E+01 0.383E-01 -.545E-01 -.119E-01
0.525E+02 0.994E+02 -.909E+03 -.533E+02 -.102E+03 0.921E+03 0.156E+00 0.227E+01 -.122E+02 0.799E-01 0.625E-01 0.480E-02
0.805E+01 -.867E+01 -.500E+03 -.291E+02 0.322E+02 0.493E+03 0.211E+02 -.234E+02 0.679E+01 -.727E-01 0.271E-03 0.350E-01
-.828E+02 -.166E+03 -.942E+03 0.111E+03 0.160E+03 0.968E+03 -.282E+02 0.658E+01 -.257E+02 -.245E-01 -.607E-01 -.284E-01
-.103E+03 0.959E+01 -.923E+03 0.125E+03 0.212E+02 0.933E+03 -.220E+02 -.308E+02 -.101E+02 0.115E-01 -.900E-02 -.761E-01
0.890E+02 -.147E+03 -.687E+03 -.103E+03 0.170E+03 0.659E+03 0.133E+02 -.222E+02 0.274E+02 0.203E-01 -.420E-01 -.321E-01
-.108E+03 0.897E+02 -.910E+03 0.969E+02 -.121E+03 0.925E+03 0.108E+02 0.314E+02 -.140E+02 -.154E-01 -.310E-02 -.132E+00
0.138E+03 -.131E+03 -.852E+03 -.166E+03 0.148E+03 0.837E+03 0.266E+02 -.167E+02 0.153E+02 0.105E+00 -.907E-01 -.101E+00
-.122E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.537E+00 0.901E-02 0.270E-01 -.707E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.903E-02 0.125E-02 -.262E-01
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.126E+00 0.128E-01 0.246E-01 -.883E-02
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.827E-02 -.706E-03 -.254E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.620E-02 0.205E-01 -.656E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.328E-02 0.229E-03 -.221E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 0.618E-02 0.181E-01 -.643E-02
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.352E-02 0.514E-04 -.224E-01
-.299E+02 0.389E+02 -.281E+02 0.353E+02 -.421E+02 0.236E+02 -.545E+01 0.318E+01 0.454E+01 -.186E-01 0.967E-02 0.175E-01
0.455E+02 0.541E+02 -.950E+02 -.513E+02 -.587E+02 0.915E+02 0.577E+01 0.464E+01 0.341E+01 0.149E-01 0.136E-01 -.325E-03
0.479E+02 -.753E+02 -.145E+03 -.529E+02 0.817E+02 0.144E+03 0.501E+01 -.651E+01 0.561E+00 -.234E-02 -.441E-02 -.511E-02
-.250E+02 0.748E+02 -.161E+03 0.273E+02 -.826E+02 0.161E+03 -.231E+01 0.777E+01 -.368E+00 0.371E-02 0.210E-02 -.154E-01
0.276E+02 -.398E+01 -.197E+03 -.320E+02 0.141E+01 0.204E+03 0.424E+01 0.257E+01 -.660E+01 0.189E-02 -.597E-02 -.823E-02
-.850E+02 -.430E+02 -.156E+03 0.927E+02 0.479E+02 0.157E+03 -.726E+01 -.450E+01 -.106E+01 -.619E-01 -.403E-01 -.226E-01
-.637E+01 -.977E+01 -.195E+03 0.888E+01 0.918E+01 0.203E+03 -.212E+01 0.370E+00 -.820E+01 0.153E-01 -.127E-01 -.376E-01
0.462E+02 -.697E+02 -.203E+03 -.488E+02 0.742E+02 0.210E+03 0.221E+01 -.415E+01 -.735E+01 0.984E-02 -.108E-01 -.602E-02
-----------------------------------------------------------------------------------------------
-.920E+02 -.833E+02 0.407E+02 0.519E-12 0.341E-12 -.219E-11 0.919E+02 0.835E+02 -.467E+02 0.146E+00 -.198E+00 0.612E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.007539 0.137265 0.282600
3.59852 1.21201 7.19910 -0.068763 -0.051368 0.128405
2.95582 0.86468 14.26675 0.097569 0.116175 -0.064557
0.93550 3.87752 3.50982 -0.000712 -0.042233 0.131574
0.86725 3.72603 10.84013 0.075668 0.421188 -0.228178
3.38170 3.61775 5.35951 -0.000162 0.011994 0.098898
3.33945 3.41364 12.60416 -0.050370 -0.179697 -0.145990
1.21249 6.15458 8.95201 -0.117374 -0.232231 0.400171
3.65594 6.08705 7.18763 -0.021104 0.007235 0.229824
3.12230 5.82537 14.43558 -0.048542 -0.171080 0.087044
1.06302 8.73520 3.43736 0.003821 -0.004957 0.124063
0.81718 8.54004 10.86348 0.307151 -0.137882 0.057929
3.46113 8.49872 5.35635 -0.008407 -0.037396 0.097124
3.33183 8.18061 12.63005 -0.059207 0.372903 -0.106234
6.04509 1.69179 9.06343 0.015306 -0.014841 -0.020850
8.42924 0.96791 7.22369 0.083178 -0.009813 0.089768
7.92451 1.18882 14.45027 -0.183917 0.007818 0.037956
5.77098 3.59982 3.48316 0.045120 -0.016891 0.149566
5.80366 4.14238 10.80307 -0.353498 0.765984 -0.111713
8.20936 3.39079 5.37960 0.027494 0.026584 0.099550
8.12454 3.44379 12.56166 0.091874 -0.008178 -0.055545
6.11699 6.61877 9.02632 -0.068011 -0.055793 0.281799
8.49158 5.89577 7.15046 0.068470 0.042363 0.204706
7.91637 6.38237 15.28092 -0.365435 0.095310 0.144588
5.84218 8.47711 3.46119 0.038514 0.000810 0.155635
5.70641 9.01642 10.85556 0.355356 -0.648294 0.678590
8.30775 8.28976 5.30811 -0.002741 0.002393 0.079352
8.15643 8.34345 12.76943 -0.030661 -0.051777 0.065414
9.39651 3.77922 15.24599 0.064218 -0.008215 -0.037186
5.29510 2.14607 15.28231 -0.146058 0.380712 0.036935
5.71737 4.97527 16.86123 1.361118 -1.271103 -1.637381
0.65333 0.17188 2.42458 -0.002722 0.003369 -0.020613
0.74994 0.30361 10.27605 -0.120926 0.019013 -0.137815
2.89341 2.36961 6.29161 0.000131 0.055203 -0.058338
2.96350 1.83294 12.94554 -0.003670 0.157569 0.094572
1.46045 2.64167 2.52413 0.010056 0.028791 -0.046064
1.47769 2.71859 9.72552 -0.034591 -0.215255 -0.197708
4.03057 4.79419 6.27937 0.016838 -0.119112 -0.096907
3.47395 4.31612 13.97749 0.008261 -0.188160 -0.070941
4.48867 3.03385 4.31613 0.063002 -0.013144 -0.075126
4.32554 3.67707 11.26406 -0.469987 -0.604145 1.450051
2.12600 4.26732 4.55778 -0.082412 0.023046 -0.071534
1.89570 3.96316 12.04343 0.045429 0.068502 0.052373
2.56083 0.70821 8.35057 0.070129 -0.011003 -0.112355
1.47109 0.71019 14.92879 0.001520 -0.016079 0.024638
0.09234 1.43359 7.87808 -0.083051 0.009803 -0.127574
8.73450 2.25089 15.41644 -0.009214 0.012096 0.053561
0.45069 5.09392 2.57366 0.003397 0.011915 -0.019307
0.64666 5.15975 10.10701 -0.244282 0.201869 -0.505330
2.96019 7.25541 6.28748 -0.016317 0.095015 -0.100509
3.66766 6.70488 13.18323 0.129921 0.157364 -0.200268
1.57142 7.45479 2.50207 0.006185 -0.016208 -0.040621
1.35941 7.60751 9.65855 -0.023645 0.090200 -0.045116
4.06550 9.69238 6.28906 0.019486 -0.077750 -0.071892
3.64286 9.19471 13.86240 -0.038088 -0.090512 -0.026702
4.59993 7.91068 4.35144 0.054713 0.009178 -0.060187
4.24174 8.50351 11.33393 0.322271 0.066159 -0.316889
2.23129 9.13437 4.50555 -0.067662 0.023522 -0.066340
1.78383 8.43742 12.17363 0.028610 -0.073119 0.004910
2.65578 5.64968 8.40041 0.099370 0.031803 -0.161134
0.23574 6.28246 7.66394 -0.058315 0.061492 -0.167897
9.04277 5.27628 15.89265 -0.376976 0.045401 -0.021764
5.39286 9.64919 2.45196 0.015168 -0.003371 -0.035066
5.56414 0.80571 10.34677 0.096079 -0.038488 0.159466
7.92117 1.92295 6.01240 -0.029171 0.067974 -0.050271
7.62929 1.95018 13.02344 0.003210 0.031996 0.012838
6.29447 2.33133 2.54012 -0.010868 0.009960 -0.041172
6.37552 3.18754 9.61375 0.084290 -0.107494 0.075797
8.52188 4.35878 6.64657 -0.014137 -0.133249 -0.129988
8.94870 4.18217 13.72882 -0.044723 0.023018 0.058888
9.45771 3.23266 4.35854 0.098788 -0.013742 -0.086723
9.17844 3.20512 11.41567 1.134396 -0.304053 -1.817009
6.93539 3.97313 4.56129 -0.086541 0.017583 -0.072859
6.83984 4.25409 12.05138 0.019669 0.040251 0.043688
7.34988 0.97375 8.43341 -0.043703 0.010255 -0.018295
6.50386 0.94926 15.25730 -0.218684 0.506339 0.157114
4.90850 1.83569 7.92020 0.020408 -0.000639 -0.015637
3.83733 1.44095 15.52569 0.308515 0.192539 0.093353
5.35614 4.78866 2.48025 -0.001261 0.022460 -0.060560
5.68422 5.66589 10.26642 -0.163214 0.120344 -0.415907
8.00619 6.80270 5.89388 -0.033655 0.080918 -0.088469
8.09148 6.99863 13.72909 -0.163170 -0.158860 0.278391
6.33458 7.19421 2.52223 0.008845 0.001441 -0.043566
6.27448 8.11851 9.63065 -0.002039 0.072058 -0.155084
8.62408 9.22829 6.60010 0.006195 -0.074227 -0.079597
8.63301 9.53561 13.90434 -0.035870 -0.010919 0.007531
9.55504 8.15649 4.28762 0.104063 -0.011382 -0.072621
9.08290 8.09782 11.38952 -0.722501 0.290762 1.706649
7.03777 8.88650 4.49301 -0.100864 0.046003 -0.090275
6.71719 8.84556 12.16258 0.012690 0.003757 0.032810
7.51958 6.08489 8.43223 0.015751 -0.018421 -0.102523
6.45124 5.62791 15.44455 0.027263 0.434863 0.963079
5.02470 6.66391 7.83341 -0.044456 0.014062 -0.138036
3.89902 6.02902 15.88568 0.646276 -0.874420 -1.143821
5.43381 3.38932 16.32530 -0.534436 0.242741 0.071126
5.28564 2.65177 13.69701 -0.013434 0.059340 0.269841
8.09440 7.60795 16.37820 -0.056448 -0.151842 -0.102775
1.18106 3.56295 15.75904 -0.060812 0.040958 0.004802
1.58499 6.31047 14.63184 -0.131272 0.135144 -0.005627
6.94435 4.54047 17.90065 0.197295 -0.285096 0.295220
4.80219 5.77833 17.98577 -0.756373 0.284278 -0.047966
0.96103 1.11568 2.52083 -0.001109 -0.026687 -0.002525
1.90207 2.92574 1.70741 0.005272 -0.019294 0.017567
0.89076 5.98822 2.57460 0.002701 -0.006286 0.005600
2.00258 7.70348 1.66802 -0.002458 -0.012185 0.033763
5.72800 0.84158 2.53904 0.002576 -0.019807 -0.016735
6.67070 2.59686 1.68494 0.003622 -0.013494 0.018489
5.73064 5.71084 2.54542 0.011641 0.006424 0.005259
6.72419 7.44694 1.66909 0.009068 -0.017205 0.028111
5.98777 2.23727 13.14526 -0.091749 -0.015692 0.085567
0.79305 0.15492 14.49733 -0.040507 -0.015781 -0.018312
7.49014 8.36551 16.28475 0.043979 -0.030090 -0.008588
1.43877 2.61736 15.79028 0.003069 0.004624 -0.031708
1.10768 5.99310 15.41811 -0.190216 -0.010623 0.090176
7.74296 5.06417 18.00391 0.363655 0.354537 -0.069373
5.06640 5.72103 18.91417 0.406234 -0.236130 0.008445
3.62588 6.49795 16.67891 -0.421941 0.301035 0.322489
-----------------------------------------------------------------------------------
total drift: -0.015733 -0.008458 0.035087
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.9611876460 eV
energy without entropy= -845.9869485792 energy(sigma->0) = -845.96977462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.986 0.502 2.119
4 0.627 0.982 0.503 2.113
5 0.622 0.993 0.527 2.143
6 0.619 0.975 0.509 2.103
7 0.602 0.910 0.457 1.969
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.628 0.986 0.504 2.118
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.516 2.118
13 0.619 0.974 0.508 2.102
14 0.626 0.994 0.523 2.142
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.950 0.473 2.043
18 0.629 0.982 0.501 2.112
19 0.623 0.989 0.521 2.133
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.989 0.526 2.134
23 0.621 0.988 0.524 2.133
24 0.614 0.912 0.437 1.963
25 0.629 0.982 0.500 2.112
26 0.615 0.966 0.503 2.084
27 0.617 0.980 0.518 2.116
28 0.599 0.893 0.434 1.926
29 0.623 0.952 0.470 2.045
30 0.617 0.939 0.463 2.019
31 0.597 0.874 0.416 1.887
32 1.239 2.976 0.009 4.223
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.974 0.006 4.215
36 1.238 2.973 0.010 4.221
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.234
39 1.235 2.993 0.006 4.235
40 1.235 2.991 0.006 4.231
41 1.235 2.971 0.005 4.211
42 1.234 2.992 0.005 4.231
43 1.235 3.003 0.006 4.244
44 1.235 2.991 0.006 4.232
45 1.239 2.970 0.010 4.219
46 1.230 3.005 0.005 4.240
47 1.236 2.961 0.006 4.203
48 1.239 2.974 0.009 4.223
49 1.232 2.999 0.005 4.236
50 1.235 2.988 0.006 4.228
51 1.238 2.995 0.006 4.240
52 1.238 2.972 0.010 4.220
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.234
56 1.235 2.992 0.006 4.232
57 1.232 3.003 0.005 4.240
58 1.234 2.993 0.005 4.232
59 1.233 2.993 0.005 4.231
60 1.236 2.989 0.006 4.231
61 1.233 3.002 0.005 4.240
62 1.242 2.944 0.006 4.192
63 1.240 2.973 0.009 4.222
64 1.235 2.992 0.006 4.232
65 1.234 2.998 0.006 4.237
66 1.243 2.989 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.245
71 1.230 3.007 0.005 4.241
72 1.233 3.022 0.006 4.260
73 1.233 2.996 0.005 4.234
74 1.237 3.000 0.006 4.243
75 1.232 3.005 0.005 4.242
76 1.242 2.938 0.006 4.187
77 1.231 3.005 0.005 4.241
78 1.242 2.968 0.007 4.217
79 1.239 2.975 0.009 4.223
80 1.234 3.001 0.006 4.240
81 1.235 2.995 0.006 4.236
82 1.228 2.961 0.004 4.194
83 1.238 2.973 0.010 4.221
84 1.233 2.999 0.006 4.238
85 1.232 2.999 0.005 4.237
86 1.234 2.949 0.005 4.187
87 1.229 3.010 0.004 4.244
88 1.238 2.959 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.243 2.932 0.006 4.180
93 1.231 3.007 0.005 4.243
94 1.234 2.991 0.009 4.233
95 1.225 2.971 0.004 4.200
96 1.244 2.975 0.010 4.230
97 1.244 2.947 0.011 4.202
98 1.245 2.955 0.011 4.212
99 1.244 2.967 0.011 4.222
100 1.242 2.957 0.010 4.210
101 1.243 2.961 0.011 4.215
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 0.144
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.156 0.006 0.000 0.163
116 0.155 0.006 0.000 0.161
117 0.151 0.006 0.000 0.158
--------------------------------------------------
tot 108.08 239.09 15.98 363.15
total amount of memory used by VASP MPI-rank0 426137. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12071. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1059.800
User time (sec): 861.029
System time (sec): 198.771
Elapsed time (sec): 1060.413
Maximum memory used (kb): 947448.
Average memory used (kb): N/A
Minor page faults: 338648
Major page faults: 0
Voluntary context switches: 23137