./iterations/neb0_image07_iter28_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 04:50:25
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 0.304 0.089 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 1.61 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- 39 1.64 43 1.64 35 1.65 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 0.597 0.616- 39 1.62 99 1.63 51 1.64 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 0.841 0.539- 57 1.61 51 1.62 55 1.62 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 0.812 0.122 0.617- 66 1.65 76 1.65 47 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 68 1.63 74 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 1.57 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 0.810 0.655 0.653- 92 1.63 97 1.64 82 1.67 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 1.66 88 1.68 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.543 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.69
31 0.592 0.506 0.718- 95 1.64 92 1.64 100 1.68 101 1.73
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 0.189 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 0.357 0.442 0.596- 10 1.62 7 1.64
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 1.61 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 1.68
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 0.377 0.689 0.562- 14 1.62 10 1.64
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- 14 1.62 3 1.62
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 0.183 0.865 0.520- 14 1.63 12 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 0.925 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 1.65
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 0.101 0.652- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 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 0.830 0.717 0.587- 28 1.66 24 1.67
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 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
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 0.661 0.581 0.662- 24 1.63 31 1.64
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.403 0.616 0.677- 117 0.95 10 1.66
95 0.553 0.351 0.697- 30 1.61 31 1.64
96 0.542 0.272 0.585- 110 0.99 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.162 0.648 0.625- 114 0.98 10 1.63
100 0.713 0.466 0.765- 115 0.97 31 1.68
101 0.492 0.591 0.767- 116 0.94 31 1.73
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 0.229 0.561- 96 0.99
111 0.081 0.016 0.619- 45 0.98
112 0.769 0.858 0.695- 97 0.97
113 0.148 0.269 0.674- 98 0.98
114 0.113 0.615 0.658- 99 0.98
115 0.794 0.523 0.768- 100 0.97
116 0.520 0.588 0.806- 101 0.94
117 0.373 0.663 0.710- 94 0.95
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
0.303995420 0.089012580 0.609142000
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343354360 0.350319410 0.537834680
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319753420 0.596930000 0.615935350
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341737400 0.840994330 0.538764030
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.812088040 0.122110890 0.616979460
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834122620 0.353497490 0.536101010
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809575980 0.655284320 0.652672510
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836800940 0.855729700 0.545184280
0.964437800 0.387948430 0.650764910
0.542542580 0.223486830 0.652671380
0.591653260 0.506340260 0.717502700
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303848980 0.189177570 0.552741570
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356577260 0.441718820 0.596409750
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194813930 0.407006030 0.514265130
0.262802610 0.072679470 0.356440280
0.151076700 0.072740400 0.637200070
0.009476160 0.147120430 0.336272340
0.896299300 0.231056000 0.658185760
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377114320 0.689237210 0.562483230
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373641270 0.943618710 0.591670220
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.183209930 0.865411430 0.519669480
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.925114560 0.541326300 0.678391000
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782974080 0.200392540 0.555949480
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918271750 0.429245740 0.586082820
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702117750 0.436747500 0.514549350
0.754273190 0.099930330 0.359976310
0.665939700 0.101088390 0.651684480
0.503729170 0.188385610 0.338070050
0.395263330 0.148878240 0.662787590
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829522150 0.717242420 0.586699640
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885698500 0.978657890 0.593582990
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689462900 0.907779750 0.519292350
0.771688900 0.624455430 0.359925960
0.661156380 0.581342080 0.661724910
0.515654500 0.683876040 0.334365410
0.403251500 0.615822580 0.677214990
0.552559500 0.350642680 0.696678790
0.542064730 0.272242080 0.585012470
0.830315480 0.780005370 0.698870160
0.120963640 0.365815270 0.672674770
0.161840900 0.648222870 0.624786010
0.713040250 0.466218590 0.765384380
0.491716010 0.591314920 0.767265800
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
0.613870620 0.229368950 0.561269860
0.081071960 0.015682630 0.618785090
0.768972820 0.858143380 0.695106770
0.147723170 0.268843670 0.673997500
0.112650460 0.615043430 0.658444630
0.794376810 0.522842220 0.768191610
0.520028770 0.587500520 0.805506040
0.372900820 0.662540450 0.710481760
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
0.30399542 0.08901258 0.60914200
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34335436 0.35031941 0.53783468
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31975342 0.59693000 0.61593535
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34173740 0.84099433 0.53876403
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81208804 0.12211089 0.61697946
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83412262 0.35349749 0.53610101
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80957598 0.65528432 0.65267251
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83680094 0.85572970 0.54518428
0.96443780 0.38794843 0.65076491
0.54254258 0.22348683 0.65267138
0.59165326 0.50634026 0.71750270
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30384898 0.18917757 0.55274157
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35657726 0.44171882 0.59640975
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19481393 0.40700603 0.51426513
0.26280261 0.07267947 0.35644028
0.15107670 0.07274040 0.63720007
0.00947616 0.14712043 0.33627234
0.89629930 0.23105600 0.65818576
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37711432 0.68923721 0.56248323
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37364127 0.94361871 0.59167022
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18320993 0.86541143 0.51966948
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92511456 0.54132630 0.67839100
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78297408 0.20039254 0.55594948
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91827175 0.42924574 0.58608282
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70211775 0.43674750 0.51454935
0.75427319 0.09993033 0.35997631
0.66593970 0.10108839 0.65168448
0.50372917 0.18838561 0.33807005
0.39526333 0.14887824 0.66278759
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82952215 0.71724242 0.58669964
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88569850 0.97865789 0.59358299
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68946290 0.90777975 0.51929235
0.77168890 0.62445543 0.35992596
0.66115638 0.58134208 0.66172491
0.51565450 0.68387604 0.33436541
0.40325150 0.61582258 0.67721499
0.55255950 0.35064268 0.69667879
0.54206473 0.27224208 0.58501247
0.83031548 0.78000537 0.69887016
0.12096364 0.36581527 0.67267477
0.16184090 0.64822287 0.62478601
0.71304025 0.46621859 0.76538438
0.49171601 0.59131492 0.76726580
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
0.61387062 0.22936895 0.56126986
0.08107196 0.01568263 0.61878509
0.76897282 0.85814338 0.69510677
0.14772317 0.26884367 0.67399750
0.11265046 0.61504343 0.65844463
0.79437681 0.52284222 0.76819161
0.52002877 0.58750052 0.80550604
0.37290082 0.66254045 0.71048176
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96222865 0.86736706 14.27078385
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34575476 3.41362443 12.60021878
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11577965 5.81667694 14.42993628
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32999858 8.19491787 12.62199129
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.91324573 1.18988759 14.45439736
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12795773 3.44459266 12.55960291
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.88876741 6.38530011 15.29060271
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15405614 8.33850403 12.77240285
9.39779054 3.78029365 15.24591207
5.28670851 2.17772719 15.29057624
5.76525869 4.93394152 16.80942365
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96080169 1.84340678 12.94945262
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47460293 4.30424953 13.97249677
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89832927 3.96599700 12.04803890
2.56083273 0.70821201 8.35056882
1.47213971 0.70880573 14.92811934
0.09233874 1.43358855 7.87808077
8.73382719 2.25148360 15.41976537
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67472261 6.71614793 13.17767712
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64088010 9.19492267 13.86146058
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78525619 8.43284591 12.17465028
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.01461231 5.27485669 15.89312726
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62954999 1.95268904 13.02460651
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94793378 4.18270785 13.73056076
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84166003 4.25580740 12.05469752
7.34987933 0.97375311 8.43340980
6.48912954 0.98503762 15.26745546
4.90849823 1.83568967 7.92019695
3.85157237 1.45071721 15.52757557
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08312928 6.98903966 13.74501142
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63052961 9.53635565 13.90627234
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71834713 8.84569637 12.16581500
7.51958358 6.08489354 8.43223021
6.44251934 5.66478326 15.50267944
5.02470246 6.66390697 7.83340583
3.92941166 6.00077228 15.86557608
5.38431659 3.41677448 16.32156775
5.28205219 2.65281394 13.70548494
8.09085974 7.60062193 16.37290647
1.17870842 3.56462105 15.75920926
1.57702952 6.31649108 14.63728671
6.94809237 4.54298313 17.93118033
4.79143815 5.76196180 17.97525764
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
5.98175176 2.23504445 13.14925067
0.78999112 0.15281657 14.49669908
7.49311723 8.36202370 16.28473897
1.43946184 2.61969875 15.79019775
1.09770213 5.99318000 15.42583009
7.74066184 5.09474190 17.99694722
5.06732674 5.72479307 18.87113774
3.63366492 6.45600616 16.64493932
--------------------------------------------------------------------------------------------------------
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 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) : 0.4235650E+04 (-0.2386077E+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 = 46014.39168522
-Hartree energ DENC = -76124.30388869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89126450
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01082536
eigenvalues EBANDS = -1927.37806241
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4235.65008966 eV
energy without entropy = 4235.66091502 energy(sigma->0) = 4235.65369811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661118E+04 (-0.4564037E+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 = 46014.39168522
-Hartree energ DENC = -76124.30388869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89126450
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01677629
eigenvalues EBANDS = -6588.52380029
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.46804657 eV
energy without entropy = -425.48482286 energy(sigma->0) = -425.47363867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5169018E+03 (-0.5146292E+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 = 46014.39168522
-Hartree energ DENC = -76124.30388869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89126450
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01720246
eigenvalues EBANDS = -7105.42601694
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.36983704 eV
energy without entropy = -942.38703951 energy(sigma->0) = -942.37557120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1241123E+02 (-0.1236444E+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 = 46014.39168522
-Hartree energ DENC = -76124.30388869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89126450
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01759596
eigenvalues EBANDS = -7117.83763972
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.78106632 eV
energy without entropy = -954.79866229 energy(sigma->0) = -954.78693165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.4023030E+00 (-0.4017670E+00)
number of electron 560.0000414 magnetization
augmentation part 51.9090378 magnetization
Broyden mixing:
rms(total) = 0.81088E+01 rms(broyden)= 0.81031E+01
rms(prec ) = 0.84215E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -76124.30388869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.89126450
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01740359
eigenvalues EBANDS = -7118.23975032
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.18336930 eV
energy without entropy = -955.20077288 energy(sigma->0) = -955.18917049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1081691E+03 (-0.4711705E+02)
number of electron 560.0000351 magnetization
augmentation part 42.2599250 magnetization
Broyden mixing:
rms(total) = 0.37523E+01 rms(broyden)= 0.37500E+01
rms(prec ) = 0.37853E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77439.49574097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.75435183
PAW double counting = 45798.87015700 -45402.22746070
entropy T*S EENTRO = 0.01160749
eigenvalues EBANDS = -5755.03607258
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.01430172 eV
energy without entropy = -847.02590921 energy(sigma->0) = -847.01817089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.4589975E+00 (-0.1458756E+01)
number of electron 560.0000349 magnetization
augmentation part 41.5747341 magnetization
Broyden mixing:
rms(total) = 0.14580E+01 rms(broyden)= 0.14577E+01
rms(prec ) = 0.14864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.2751 1.2751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77654.08836774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.82637880
PAW double counting = 65285.11851723 -64888.14736569
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -5551.38491929
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55530422 eV
energy without entropy = -846.56690048 energy(sigma->0) = -846.55916964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3559985E+00 (-0.9519547E-01)
number of electron 560.0000350 magnetization
augmentation part 41.7888248 magnetization
Broyden mixing:
rms(total) = 0.59818E+00 rms(broyden)= 0.59817E+00
rms(prec ) = 0.61620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
1.0846 1.0846 2.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77758.02433141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.74150382
PAW double counting = 75144.99912361 -74748.07546507
entropy T*S EENTRO = 0.01159801
eigenvalues EBANDS = -5450.96059091
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19930574 eV
energy without entropy = -846.21090374 energy(sigma->0) = -846.20317174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.7129637E-01 (-0.4261844E-01)
number of electron 560.0000349 magnetization
augmentation part 41.7144308 magnetization
Broyden mixing:
rms(total) = 0.86876E-01 rms(broyden)= 0.86833E-01
rms(prec ) = 0.99762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5023
2.5173 1.0374 1.0374 1.4172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77893.11806006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.68541043
PAW double counting = 83004.33174237 -82607.97625405
entropy T*S EENTRO = 0.01159824
eigenvalues EBANDS = -5321.17130251
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12800937 eV
energy without entropy = -846.13960761 energy(sigma->0) = -846.13187545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4996412E-02 (-0.6880437E-02)
number of electron 560.0000349 magnetization
augmentation part 41.6713054 magnetization
Broyden mixing:
rms(total) = 0.57532E-01 rms(broyden)= 0.57501E-01
rms(prec ) = 0.68439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
2.5566 1.6806 1.0248 1.0248 0.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77921.21405927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24848489
PAW double counting = 82533.88061965 -82137.48680131
entropy T*S EENTRO = 0.01159814
eigenvalues EBANDS = -5293.67171128
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12301296 eV
energy without entropy = -846.13461110 energy(sigma->0) = -846.12687901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.6228999E-02 (-0.6677877E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6846639 magnetization
Broyden mixing:
rms(total) = 0.32085E-01 rms(broyden)= 0.32081E-01
rms(prec ) = 0.43981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4868
2.4777 2.3249 1.0299 1.0299 1.0294 1.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77935.95546127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37628732
PAW double counting = 82326.61842744 -81930.13672994
entropy T*S EENTRO = 0.01160047
eigenvalues EBANDS = -5279.13976418
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11678396 eV
energy without entropy = -846.12838443 energy(sigma->0) = -846.12065078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.5913329E-02 (-0.7683878E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6851990 magnetization
Broyden mixing:
rms(total) = 0.12659E-01 rms(broyden)= 0.12645E-01
rms(prec ) = 0.23928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5069
2.9412 2.5120 1.1516 1.1516 0.9102 0.9407 0.9407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77959.14403121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53455627
PAW double counting = 81991.18009356 -81594.62540634
entropy T*S EENTRO = 0.01160990
eigenvalues EBANDS = -5256.17654902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11087063 eV
energy without entropy = -846.12248053 energy(sigma->0) = -846.11474060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1849195E-03 (-0.5179034E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6909001 magnetization
Broyden mixing:
rms(total) = 0.14882E-01 rms(broyden)= 0.14875E-01
rms(prec ) = 0.20092E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
3.1705 2.5373 1.1729 1.1729 1.1512 1.1512 0.8792 0.8792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77976.44107666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61943833
PAW double counting = 81912.58244359 -81515.97891660
entropy T*S EENTRO = 0.01162371
eigenvalues EBANDS = -5239.01305429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11068571 eV
energy without entropy = -846.12230942 energy(sigma->0) = -846.11456028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3141378E-02 (-0.3436123E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6885180 magnetization
Broyden mixing:
rms(total) = 0.10316E-01 rms(broyden)= 0.10306E-01
rms(prec ) = 0.13710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6475
3.6643 2.4696 2.4696 1.1347 1.1347 0.9721 0.9721 1.0052 1.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -77987.74828206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66224009
PAW double counting = 81961.44484246 -81564.84183692
entropy T*S EENTRO = 0.01163015
eigenvalues EBANDS = -5227.75127703
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11382709 eV
energy without entropy = -846.12545724 energy(sigma->0) = -846.11770381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.5420866E-02 (-0.1506170E-03)
number of electron 560.0000349 magnetization
augmentation part 41.6877363 magnetization
Broyden mixing:
rms(total) = 0.43589E-02 rms(broyden)= 0.43526E-02
rms(prec ) = 0.59427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7609
5.2020 2.7913 2.4813 1.0942 1.0942 1.1068 1.1068 0.9185 0.9067 0.9067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78000.12113864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69441878
PAW double counting = 82080.18435694 -81683.58802477
entropy T*S EENTRO = 0.01164837
eigenvalues EBANDS = -5215.40936485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.11924795 eV
energy without entropy = -846.13089632 energy(sigma->0) = -846.12313074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2301213E-02 (-0.6473434E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6849816 magnetization
Broyden mixing:
rms(total) = 0.40337E-02 rms(broyden)= 0.40317E-02
rms(prec ) = 0.46661E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6867
5.4615 2.7629 2.4836 1.0657 1.0657 1.0832 1.0832 0.9144 0.9144 0.8598
0.8598
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78004.87828273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70710121
PAW double counting = 82077.26684878 -81680.67630311
entropy T*S EENTRO = 0.01165468
eigenvalues EBANDS = -5210.66142422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12154917 eV
energy without entropy = -846.13320385 energy(sigma->0) = -846.12543406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.8571751E-03 (-0.1326621E-04)
number of electron 560.0000349 magnetization
augmentation part 41.6857748 magnetization
Broyden mixing:
rms(total) = 0.25994E-02 rms(broyden)= 0.25987E-02
rms(prec ) = 0.31549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7493
5.7966 2.7423 2.4651 1.4756 1.4756 1.1042 1.1042 0.9671 0.9671 0.9018
0.9959 0.9959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78005.46249796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70128986
PAW double counting = 82066.12349892 -81669.53103869
entropy T*S EENTRO = 0.01165409
eigenvalues EBANDS = -5210.07416877
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12240634 eV
energy without entropy = -846.13406044 energy(sigma->0) = -846.12629104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2805
total energy-change (2. order) :-0.1128484E-02 (-0.5739595E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6858506 magnetization
Broyden mixing:
rms(total) = 0.11943E-02 rms(broyden)= 0.11936E-02
rms(prec ) = 0.16490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8591
7.0702 3.1625 2.4980 2.3207 0.9492 0.9492 1.1859 1.1859 0.9831 0.9831
1.0183 1.0183 0.8437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.14292784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69759518
PAW double counting = 82053.99269367 -81657.40175828
entropy T*S EENTRO = 0.01165409
eigenvalues EBANDS = -5209.38964786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12353483 eV
energy without entropy = -846.13518892 energy(sigma->0) = -846.12741952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.7132776E-03 (-0.3483275E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6859511 magnetization
Broyden mixing:
rms(total) = 0.11223E-02 rms(broyden)= 0.11219E-02
rms(prec ) = 0.12737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
7.2808 3.1738 2.4555 2.4048 1.2732 1.2732 0.9904 0.9904 1.0574 1.0574
1.0488 0.9744 0.9106 0.9106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.76086981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69361440
PAW double counting = 82049.92118126 -81653.33156850
entropy T*S EENTRO = 0.01165510
eigenvalues EBANDS = -5208.76711676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12424810 eV
energy without entropy = -846.13590320 energy(sigma->0) = -846.12813314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2670
total energy-change (2. order) :-0.1248750E-03 (-0.2954603E-05)
number of electron 560.0000349 magnetization
augmentation part 41.6859260 magnetization
Broyden mixing:
rms(total) = 0.79990E-03 rms(broyden)= 0.79896E-03
rms(prec ) = 0.90827E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7938
7.3831 3.2434 2.5183 2.4407 1.0570 1.0570 1.2205 1.2205 1.0656 1.0656
0.9379 0.9379 0.9240 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.79744261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69436393
PAW double counting = 82049.25838750 -81652.66819410
entropy T*S EENTRO = 0.01165598
eigenvalues EBANDS = -5208.73199989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12437298 eV
energy without entropy = -846.13602896 energy(sigma->0) = -846.12825831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.7066705E-04 (-0.5286068E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6860118 magnetization
Broyden mixing:
rms(total) = 0.44506E-03 rms(broyden)= 0.44489E-03
rms(prec ) = 0.53914E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8785
7.8012 3.7792 2.7230 2.4607 1.5957 1.5957 1.0807 1.0807 0.9870 0.9870
1.1191 1.1191 0.8652 0.9442 0.9588 0.9588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.78834074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69382968
PAW double counting = 82048.42181877 -81651.83118556
entropy T*S EENTRO = 0.01165595
eigenvalues EBANDS = -5208.74107795
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12444365 eV
energy without entropy = -846.13609960 energy(sigma->0) = -846.12832896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8220626E-04 (-0.7179909E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6859995 magnetization
Broyden mixing:
rms(total) = 0.32144E-03 rms(broyden)= 0.32111E-03
rms(prec ) = 0.35755E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8705
8.0982 4.2496 2.8361 2.4767 1.5182 1.5182 1.0056 1.0056 0.9662 0.9662
1.2190 1.2190 1.0281 1.0281 0.8943 0.8851 0.8851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.82463107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69460146
PAW double counting = 82048.34204458 -81651.75081703
entropy T*S EENTRO = 0.01165643
eigenvalues EBANDS = -5208.70623643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12452585 eV
energy without entropy = -846.13618228 energy(sigma->0) = -846.12841133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1112223E-04 (-0.4372285E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6859602 magnetization
Broyden mixing:
rms(total) = 0.37022E-03 rms(broyden)= 0.37008E-03
rms(prec ) = 0.39548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8407
8.1716 4.4025 2.8403 2.4962 1.5783 1.4368 1.4368 1.1107 1.1107 0.9759
0.9759 1.0593 1.0593 1.0285 1.0285 0.8793 0.8793 0.6634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.82999230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69512109
PAW double counting = 82048.64595394 -81652.05465154
entropy T*S EENTRO = 0.01165646
eigenvalues EBANDS = -5208.70148082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12453697 eV
energy without entropy = -846.13619343 energy(sigma->0) = -846.12842246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3553519E-05 (-0.1336549E-06)
number of electron 560.0000349 magnetization
augmentation part 41.6859602 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46014.39168522
-Hartree energ DENC = -78006.82660413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69523592
PAW double counting = 82049.03277838 -81652.44145825
entropy T*S EENTRO = 0.01165631
eigenvalues EBANDS = -5208.70500497
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.12454053 eV
energy without entropy = -846.13619684 energy(sigma->0) = -846.12842596
--------------------------------------------------------------------------------------------------------
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 -90.1928 2 -90.2387 3 -90.0297 4 -89.9977 5 -89.9425
6 -90.2139 7 -90.2449 8 -90.0941 9 -90.1880 10 -89.9045
11 -89.9762 12 -90.2872 13 -90.2036 14 -90.0454 15 -90.3355
16 -90.2184 17 -90.9441 18 -90.0114 19 -90.2247 20 -90.1839
21 -90.2328 22 -90.1335 23 -90.1195 24 -90.4615 25 -89.9951
26 -90.4246 27 -90.1817 28 -91.0767 29 -90.5633 30 -90.4224
31 -90.2301 32 -75.5118 33 -76.1714 34 -76.1168 35 -75.8077
36 -76.5252 37 -75.9786 38 -76.1129 39 -75.7405 40 -76.0803
41 -76.0720 42 -76.0872 43 -75.5178 44 -76.1048 45 -76.0971
46 -76.1112 47 -76.4395 48 -75.5379 49 -75.8819 50 -76.0735
51 -75.8946 52 -76.5078 53 -76.0972 54 -76.1266 55 -76.0200
56 -76.0714 57 -76.1743 58 -76.0703 59 -76.1907 60 -76.0422
61 -76.0070 62 -76.2332 63 -75.5417 64 -76.3554 65 -76.1013
66 -76.6742 67 -76.5720 68 -76.2843 69 -76.0810 70 -76.3508
71 -76.0898 72 -76.1809 73 -76.0720 74 -76.3569 75 -76.1768
76 -76.4315 77 -76.2020 78 -76.0332 79 -75.5672 80 -75.9748
81 -76.0642 82 -76.3045 83 -76.5683 84 -76.1079 85 -76.1225
86 -76.7182 87 -76.0711 88 -76.3723 89 -76.0578 90 -76.2861
91 -76.0943 92 -76.0514 93 -76.1117 94 -76.2822 95 -76.1642
96 -76.1761 97 -76.0193 98 -76.1353 99 -75.8043 100 -75.1639
101 -75.5998 102 -38.9995 103 -40.7495 104 -39.0387 105 -40.7239
106 -39.0110 107 -40.7854 108 -39.0443 109 -40.7848 110 -40.1286
111 -40.0747 112 -40.3082 113 -39.9864 114 -39.8705 115 -39.6172
116 -40.2853 117 -40.4593
E-fermi : -1.6810 XC(G=0): -6.1322 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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2 -21.7672 2.00000
3 -21.6023 2.00000
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259 -3.0126 2.00000
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262 -2.9449 2.00000
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264 -2.8814 2.00000
265 -2.8297 2.00000
266 -2.8025 2.00000
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268 -2.7684 2.00000
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270 -2.7167 2.00000
271 -2.6869 2.00000
272 -2.6347 2.00000
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275 -2.5803 2.00000
276 -2.5402 2.00000
277 -2.5204 2.00000
278 -2.4700 2.00000
279 -2.2818 2.00018
280 -1.8502 2.00182
281 2.7065 -0.00000
282 3.0711 -0.00000
283 3.6687 0.00000
284 4.1072 0.00000
285 4.3425 0.00000
286 4.3674 0.00000
287 4.5063 0.00000
288 4.6585 0.00000
289 4.6744 0.00000
290 4.8743 0.00000
291 4.9610 0.00000
292 5.0641 0.00000
293 5.0871 0.00000
294 5.2283 0.00000
295 5.2563 0.00000
296 5.3460 0.00000
297 5.3902 0.00000
298 5.4020 0.00000
299 5.5345 0.00000
300 5.5561 0.00000
301 5.6142 0.00000
302 5.7251 0.00000
303 5.7829 0.00000
304 5.8511 0.00000
305 5.8687 0.00000
306 5.9401 0.00000
307 6.0260 0.00000
308 6.1139 0.00000
309 6.1497 0.00000
310 6.2027 0.00000
311 6.2117 0.00000
312 6.2570 0.00000
313 6.3188 0.00000
314 6.3585 0.00000
315 6.3643 0.00000
316 6.4329 0.00000
317 6.4457 0.00000
318 6.4851 0.00000
319 6.5200 0.00000
320 6.5309 0.00000
321 6.5848 0.00000
322 6.6078 0.00000
323 6.6147 0.00000
324 6.6633 0.00000
325 6.7107 0.00000
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327 6.7638 0.00000
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331 6.8825 0.00000
332 6.8939 0.00000
333 6.9396 0.00000
334 6.9547 0.00000
335 6.9931 0.00000
336 7.0216 0.00000
337 7.0807 0.00000
338 7.0941 0.00000
339 7.1330 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7011 2.00000
3 -21.6555 2.00000
4 -21.5879 2.00000
5 -21.5205 2.00000
6 -21.4442 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
19.196 26.787 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.787 37.385 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.004 -0.005 7.984 -0.000 0.000 14.900 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.198 0.009 0.072 -0.081 -0.006 -0.032
-7.076 3.881 -0.117 -0.004 -0.041 0.047 0.003 0.018
0.198 -0.117 5.978 0.058 -0.117 -1.967 -0.015 0.045
0.009 -0.004 0.058 6.439 0.020 -0.015 -2.146 -0.009
0.072 -0.041 -0.117 0.020 5.973 0.045 -0.009 -1.964
-0.081 0.047 -1.967 -0.015 0.045 0.667 0.005 -0.017
-0.006 0.003 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 0.018 0.045 -0.009 -1.964 -0.017 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 57457.62907 57453.57920-68897.00523 -10.33048 321.47059 -154.12974
Hartree 67551.15994 67208.17993-56752.51490 17.83052 313.38772 -46.36962
E(xc) -2610.76642 -2609.03381 -2610.38718 0.75987 -0.11587 -0.32070
Local ************************117764.21476 16.56702 -637.91764 157.65869
n-local -805.32773 -796.58487 -781.57091 -8.95135 -1.09659 -4.30242
augment 337.35780 331.54286 328.81740 -0.33308 0.30102 3.04954
Kinetic 10558.82146 10466.20697 10421.80032 -7.01694 3.43578 45.68004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.0920572 -27.2154490 -43.0485395 8.5255641 -0.5349755 1.2657857
in kB -13.0306529 -19.6016995 -31.0053505 6.1404662 -0.3853116 0.9116716
external PRESSURE = -21.2125676 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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-.107E+03 0.920E+02 -.912E+03 0.958E+02 -.122E+03 0.929E+03 0.115E+02 0.303E+02 -.178E+02 0.345E-03 -.423E-03 0.418E-03
0.141E+03 -.128E+03 -.850E+03 -.168E+03 0.142E+03 0.830E+03 0.267E+02 -.146E+02 0.177E+02 0.938E-04 -.758E-03 0.207E-03
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.106E-03 0.229E-03 0.666E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.164E-03 -.220E-03 0.229E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.125E-03 0.258E-03 0.139E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.155E-03 0.313E-04 0.226E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.976E-04 0.204E-03 0.113E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.253E-04 -.203E-03 0.217E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 0.943E-04 0.240E-03 0.210E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.189E-04 0.273E-04 0.245E-03
-.299E+02 0.393E+02 -.276E+02 0.352E+02 -.425E+02 0.232E+02 -.537E+01 0.317E+01 0.454E+01 0.321E-04 0.243E-05 0.686E-04
0.453E+02 0.538E+02 -.951E+02 -.509E+02 -.583E+02 0.918E+02 0.572E+01 0.457E+01 0.335E+01 -.319E-04 0.107E-03 0.406E-04
0.474E+02 -.768E+02 -.145E+03 -.524E+02 0.834E+02 0.145E+03 0.499E+01 -.659E+01 0.518E+00 -.211E-04 0.353E-04 0.150E-04
-.250E+02 0.749E+02 -.161E+03 0.273E+02 -.827E+02 0.161E+03 -.233E+01 0.776E+01 -.370E+00 -.738E-04 -.199E-04 0.150E-03
0.271E+02 -.391E+01 -.197E+03 -.313E+02 0.143E+01 0.203E+03 0.417E+01 0.255E+01 -.648E+01 -.925E-04 -.822E-04 0.166E-03
-.836E+02 -.449E+02 -.154E+03 0.907E+02 0.496E+02 0.155E+03 -.695E+01 -.460E+01 -.728E+00 0.154E-03 -.277E-04 0.170E-04
-.834E+01 -.119E+02 -.199E+03 0.118E+02 0.113E+02 0.210E+03 -.255E+01 0.237E+00 -.904E+01 0.402E-04 -.127E-03 -.345E-04
0.491E+02 -.698E+02 -.203E+03 -.522E+02 0.746E+02 0.212E+03 0.255E+01 -.425E+01 -.763E+01 0.371E-04 -.106E-03 -.857E-05
-----------------------------------------------------------------------------------------------
-.937E+02 -.823E+02 0.423E+02 0.938E-12 0.597E-12 0.159E-11 0.937E+02 0.823E+02 -.423E+02 0.217E-02 -.546E-02 0.414E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 0.002731 0.103663 0.176147
3.59852 1.21201 7.19910 -0.071535 -0.055958 0.028760
2.96223 0.86737 14.27078 0.036967 0.148063 0.101075
0.93550 3.87752 3.50982 -0.002106 -0.036921 0.063419
0.86725 3.72603 10.84013 0.167050 0.446327 -0.194212
3.38170 3.61775 5.35951 -0.005462 0.015446 0.007616
3.34575 3.41362 12.60022 -0.163997 -0.101684 -0.150301
1.21249 6.15458 8.95201 -0.095844 -0.206987 0.288423
3.65594 6.08705 7.18763 -0.022282 0.006605 0.132695
3.11578 5.81668 14.42994 0.187021 0.153436 0.074666
1.06302 8.73520 3.43736 0.002567 -0.001016 0.057941
0.81718 8.54004 10.86348 0.327695 -0.144101 0.053914
3.46113 8.49872 5.35635 -0.012902 -0.034996 0.006230
3.33000 8.19492 12.62199 0.032251 -0.152787 0.217469
6.04509 1.69179 9.06343 0.025172 -0.037493 -0.118115
8.42924 0.96791 7.22369 0.072308 -0.022577 -0.009379
7.91325 1.18989 14.45440 -0.048508 0.118781 0.100613
5.77098 3.59982 3.48316 0.047788 -0.012620 0.084565
5.80366 4.14238 10.80307 -0.233706 0.811761 -0.125203
8.20936 3.39079 5.37960 0.029631 0.033930 0.007546
8.12796 3.44459 12.55960 0.006096 -0.005599 0.135005
6.11699 6.61877 9.02632 -0.062812 -0.063904 0.191468
8.49158 5.89577 7.15046 0.049462 0.031069 0.104729
7.88877 6.38530 15.29060 0.567844 0.177414 0.064875
5.84218 8.47711 3.46119 0.041278 0.002056 0.092448
5.70641 9.01642 10.85556 0.408727 -0.657149 0.656499
8.30775 8.28976 5.30811 -0.000019 0.011111 -0.011645
8.15406 8.33850 12.77240 0.011631 -0.157977 0.201090
9.39779 3.78029 15.24591 -0.117729 0.072367 0.093558
5.28671 2.17773 15.29058 -0.065081 -0.177775 -0.175167
5.76526 4.93394 16.80942 -0.227938 0.328010 1.931066
0.65333 0.17188 2.42458 -0.010788 -0.008524 -0.015087
0.74994 0.30361 10.27605 -0.116288 0.004426 -0.094148
2.89341 2.36961 6.29161 0.000759 0.031194 -0.009284
2.96080 1.84341 12.94945 0.011854 -0.117524 0.146229
1.46045 2.64167 2.52413 0.008956 0.028804 -0.023731
1.47769 2.71859 9.72552 -0.032861 -0.168953 -0.127374
4.03057 4.79419 6.27937 0.019984 -0.095527 -0.049029
3.47460 4.30425 13.97250 -0.032310 0.065641 -0.011097
4.48867 3.03385 4.31613 0.043356 -0.019750 -0.034979
4.32554 3.67707 11.26406 -0.414564 -0.613194 1.386065
2.12600 4.26732 4.55778 -0.056726 0.022177 -0.025402
1.89833 3.96600 12.04804 -0.100530 0.025629 -0.136296
2.56083 0.70821 8.35057 0.047144 -0.007907 -0.060431
1.47214 0.70881 14.92812 0.051291 -0.028504 -0.070045
0.09234 1.43359 7.87808 -0.051509 0.018223 -0.073392
8.73383 2.25148 15.41977 -0.051461 -0.030734 -0.036745
0.45069 5.09392 2.57366 -0.007327 0.001221 -0.008386
0.64666 5.15975 10.10701 -0.240770 0.156574 -0.439082
2.96019 7.25541 6.28748 -0.016532 0.070683 -0.052314
3.67472 6.71615 13.17768 -0.113374 -0.082659 0.047272
1.57142 7.45479 2.50207 0.005811 -0.015868 -0.019777
1.35941 7.60751 9.65855 -0.030425 0.100762 -0.009038
4.06550 9.69238 6.28906 0.021765 -0.052587 -0.023212
3.64088 9.19492 13.86146 -0.006901 0.150787 0.033938
4.59993 7.91068 4.35144 0.034991 0.002172 -0.019654
4.24174 8.50351 11.33393 0.461784 0.191113 -0.520468
2.23129 9.13437 4.50555 -0.042180 0.023168 -0.019470
1.78526 8.43285 12.17465 -0.220988 0.036936 -0.131427
2.65578 5.64968 8.40041 0.070447 0.025842 -0.107301
0.23574 6.28246 7.66394 -0.030122 0.059016 -0.110226
9.01461 5.27486 15.89313 -0.257774 -0.162713 -0.093977
5.39286 9.64919 2.45196 0.007802 -0.013064 -0.024612
5.56414 0.80571 10.34677 0.089885 -0.051232 0.206850
7.92117 1.92295 6.01240 -0.028052 0.044505 -0.003235
7.62955 1.95269 13.02461 -0.052027 0.003398 0.017974
6.29447 2.33133 2.54012 -0.012648 0.011739 -0.020398
6.37552 3.18754 9.61375 0.076351 -0.080601 0.132577
8.52188 4.35878 6.64657 -0.008761 -0.110420 -0.079047
8.94793 4.18271 13.73056 -0.052941 -0.005757 -0.069471
9.45771 3.23266 4.35854 0.077128 -0.024865 -0.044520
9.17844 3.20512 11.41567 1.251562 -0.311961 -1.906158
6.93539 3.97313 4.56129 -0.068343 0.017199 -0.030903
6.84166 4.25581 12.05470 -0.077797 0.037761 -0.041397
7.34988 0.97375 8.43341 -0.068077 0.019016 0.032138
6.48913 0.98504 15.26746 0.044604 0.343524 0.131499
4.90850 1.83569 7.92020 0.043980 0.006388 0.035454
3.85157 1.45072 15.52758 -0.196291 0.004109 -0.008209
5.35614 4.78866 2.48025 -0.008119 0.011592 -0.046463
5.68422 5.66589 10.26642 -0.171252 0.081577 -0.369042
8.00619 6.80270 5.89388 -0.031692 0.056945 -0.040951
8.08313 6.98904 13.74501 -0.239235 0.120712 -0.112607
6.33458 7.19421 2.52223 0.007121 0.004018 -0.022076
6.27448 8.11851 9.63065 -0.009341 0.095209 -0.103079
8.62408 9.22829 6.60010 0.009594 -0.050789 -0.027721
8.63053 9.53636 13.90627 -0.155857 -0.002295 0.046301
9.55504 8.15649 4.28762 0.082158 -0.022337 -0.030681
9.08290 8.09782 11.38952 -0.775940 0.256238 1.810778
7.03777 8.88650 4.49301 -0.083313 0.046468 -0.049526
6.71835 8.84570 12.16582 -0.071440 -0.003236 -0.029116
7.51958 6.08489 8.43223 -0.003559 -0.013139 -0.052336
6.44252 5.66478 15.50268 0.196148 0.363594 -0.373256
5.02470 6.66391 7.83341 -0.022566 0.018202 -0.090708
3.92941 6.00077 15.86558 0.346139 -1.023978 -2.027702
5.38432 3.41677 16.32157 -0.312661 -0.468415 -0.197953
5.28205 2.65281 13.70548 0.064904 0.209319 -0.103201
8.09086 7.60062 16.37291 -0.016405 0.149429 0.096642
1.17871 3.56462 15.75921 0.013221 0.070849 -0.003766
1.57703 6.31649 14.63729 -0.013610 -0.036702 0.096909
6.94809 4.54298 17.93118 0.426140 -0.140340 -0.198449
4.79144 5.76196 17.97526 -0.556969 -0.221979 -2.552506
0.96103 1.11568 2.52083 0.002088 -0.016645 -0.005211
1.90207 2.92574 1.70741 0.006616 -0.015948 0.008971
0.89076 5.98822 2.57460 0.007357 0.002624 0.000937
2.00258 7.70348 1.66802 -0.001194 -0.010531 0.025699
5.72800 0.84158 2.53904 0.005302 -0.012024 -0.020221
6.67070 2.59686 1.68494 0.003803 -0.011157 0.010893
5.73064 5.71084 2.54542 0.014570 0.013486 0.000237
6.72419 7.44694 1.66909 0.009128 -0.016710 0.019782
5.98175 2.23504 13.14925 -0.112030 0.026572 0.174879
0.78999 0.15282 14.49670 0.081671 0.064179 0.042863
7.49312 8.36202 16.28474 0.013909 0.027097 0.051876
1.43946 2.61970 15.79020 -0.013966 0.019822 -0.012821
1.09770 5.99318 15.42583 -0.065588 0.068230 -0.072785
7.74066 5.09474 17.99695 0.075776 0.064194 -0.063314
5.06733 5.72479 18.87114 0.936011 -0.347827 1.515278
3.63366 6.45601 16.64494 -0.494301 0.553541 0.994979
-----------------------------------------------------------------------------------
total drift: 0.002091 0.001760 0.058749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1245405285 eV
energy without entropy= -846.1361968367 energy(sigma->0) = -846.12842596
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.979 0.496 2.104
4 0.627 0.982 0.503 2.113
5 0.622 0.990 0.524 2.137
6 0.619 0.975 0.509 2.103
7 0.604 0.919 0.465 1.989
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.626 0.974 0.490 2.091
11 0.627 0.983 0.505 2.115
12 0.620 0.981 0.515 2.116
13 0.619 0.975 0.508 2.102
14 0.628 1.001 0.530 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.468 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.118
21 0.637 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.933 0.458 2.009
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.981 0.518 2.116
28 0.598 0.886 0.427 1.912
29 0.622 0.952 0.470 2.045
30 0.620 0.957 0.481 2.058
31 0.602 0.901 0.441 1.944
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.236 2.976 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.237 2.994 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.235 2.974 0.005 4.214
42 1.234 2.991 0.005 4.230
43 1.236 3.001 0.006 4.243
44 1.235 2.991 0.006 4.232
45 1.239 2.968 0.010 4.216
46 1.230 3.005 0.005 4.240
47 1.236 2.959 0.006 4.201
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.988 0.006 4.231
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.988 0.007 4.236
56 1.235 2.991 0.006 4.231
57 1.232 3.007 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.995 0.005 4.234
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.242 2.944 0.006 4.192
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
65 1.234 2.997 0.006 4.237
66 1.242 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.239
70 1.242 2.997 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.942 0.006 4.190
77 1.231 3.005 0.005 4.241
78 1.242 2.972 0.007 4.221
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.960 0.004 4.193
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.945 0.005 4.184
87 1.229 3.009 0.004 4.242
88 1.238 2.958 0.006 4.201
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.007 0.005 4.244
92 1.240 2.978 0.006 4.224
93 1.231 3.007 0.005 4.242
94 1.236 2.995 0.009 4.240
95 1.227 2.999 0.004 4.230
96 1.244 2.980 0.010 4.234
97 1.244 2.955 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.245 2.960 0.011 4.215
100 1.243 2.955 0.010 4.209
101 1.243 2.956 0.011 4.210
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 0.146 0.006 0.000 0.153
111 0.147 0.006 0.000 0.153
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.165 0.007 0.001 0.172
117 0.155 0.007 0.001 0.162
--------------------------------------------------
tot 108.10 239.19 16.02 363.32
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): 1079.395
User time (sec): 895.701
System time (sec): 183.695
Elapsed time (sec): 1079.594
Maximum memory used (kb): 946720.
Average memory used (kb): N/A
Minor page faults: 299957
Major page faults: 0
Voluntary context switches: 22356