iterations/neb0_image07_iter31_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 05:53:03
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 0.090 0.609- 55 1.62 45 1.64 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 1.61 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 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.320 0.597 0.616- 39 1.62 94 1.63 99 1.64 51 1.65
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 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 0.811 0.122 0.617- 66 1.65 47 1.65 76 1.65 86 1.67
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 70 1.60 74 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 0.656 0.653- 92 1.62 97 1.63 82 1.67 62 1.68
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 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.542 0.224 0.653- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.593 0.506 0.718- 95 1.65 92 1.66 100 1.67 101 1.69
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 0.441 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 1.67
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 0.690 0.562- 14 1.62 10 1.65
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- 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 0.923 0.541 0.678- 29 1.67 24 1.68
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 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.60 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 1.61 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.104 0.652- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 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 0.829 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 0.885 0.979 0.594- 17 1.67 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 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 0.584 0.662- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.405 0.613 0.675- 117 0.98 10 1.63
95 0.549 0.351 0.696- 30 1.60 31 1.65
96 0.542 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.780 0.699- 112 0.97 24 1.63
98 0.121 0.366 0.673- 113 0.98 29 1.62
99 0.161 0.648 0.625- 114 0.98 10 1.64
100 0.714 0.466 0.766- 115 0.97 31 1.67
101 0.490 0.590 0.765- 116 1.00 31 1.69
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 0.613 0.229 0.562- 96 0.98
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 0.112 0.615 0.659- 99 0.98
115 0.794 0.525 0.768- 100 0.97
116 0.522 0.587 0.806- 101 1.00
117 0.373 0.661 0.710- 94 0.98
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.304442110 0.089551570 0.609354690
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343241010 0.349899650 0.537520070
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320077810 0.596857150 0.616049530
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341720360 0.841472530 0.538806940
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811363530 0.122479030 0.617194150
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834375580 0.353497250 0.536209200
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.809797560 0.655945820 0.652947460
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836742960 0.855083760 0.545457640
0.964226280 0.388162920 0.650855990
0.541950940 0.224357270 0.652582570
0.592642270 0.505525390 0.718443320
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303733310 0.189419810 0.552969570
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356540030 0.441249830 0.596284870
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194713370 0.407218520 0.514217880
0.262802610 0.072679470 0.356440280
0.151271130 0.072591140 0.637112420
0.009476160 0.147120430 0.336272340
0.896121510 0.230996260 0.658214850
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377221920 0.689524900 0.562381860
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373533260 0.943977120 0.591675480
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182742600 0.865259400 0.519551360
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922983400 0.540854000 0.678305280
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782866200 0.200558320 0.555980290
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918083460 0.429243780 0.586026810
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702025510 0.436932630 0.514578310
0.754273190 0.099930330 0.359976310
0.665317890 0.103777760 0.652026890
0.503729170 0.188385610 0.338070050
0.395474720 0.149408070 0.662805110
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828506820 0.717063110 0.586909280
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885203500 0.978637960 0.593658760
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689362830 0.907768840 0.519331920
0.771688900 0.624455430 0.359925960
0.661550780 0.584207170 0.662327740
0.515654500 0.683876040 0.334365410
0.404761300 0.613022640 0.675491570
0.549380910 0.350522480 0.696338450
0.542081500 0.272799900 0.585074060
0.830025860 0.779973480 0.698834850
0.120907860 0.366061670 0.672681420
0.161395420 0.648457340 0.624995300
0.714241470 0.466048350 0.765911390
0.490001610 0.590082620 0.765006070
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
0.613265210 0.229325850 0.561541110
0.081124670 0.015726450 0.618819210
0.769171490 0.857999320 0.695162310
0.147727340 0.269024570 0.673988280
0.112032430 0.615186590 0.658556660
0.794356230 0.524592070 0.767979240
0.521684040 0.587180940 0.805699890
0.372992450 0.660592880 0.710152700
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
0.30444211 0.08955157 0.60935469
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34324101 0.34989965 0.53752007
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32007781 0.59685715 0.61604953
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34172036 0.84147253 0.53880694
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81136353 0.12247903 0.61719415
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83437558 0.35349725 0.53620920
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.80979756 0.65594582 0.65294746
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83674296 0.85508376 0.54545764
0.96422628 0.38816292 0.65085599
0.54195094 0.22435727 0.65258257
0.59264227 0.50552539 0.71844332
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30373331 0.18941981 0.55296957
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35654003 0.44124983 0.59628487
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19471337 0.40721852 0.51421788
0.26280261 0.07267947 0.35644028
0.15127113 0.07259114 0.63711242
0.00947616 0.14712043 0.33627234
0.89612151 0.23099626 0.65821485
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37722192 0.68952490 0.56238186
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37353326 0.94397712 0.59167548
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18274260 0.86525940 0.51955136
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92298340 0.54085400 0.67830528
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78286620 0.20055832 0.55598029
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91808346 0.42924378 0.58602681
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70202551 0.43693263 0.51457831
0.75427319 0.09993033 0.35997631
0.66531789 0.10377776 0.65202689
0.50372917 0.18838561 0.33807005
0.39547472 0.14940807 0.66280511
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82850682 0.71706311 0.58690928
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88520350 0.97863796 0.59365876
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68936283 0.90776884 0.51933192
0.77168890 0.62445543 0.35992596
0.66155078 0.58420717 0.66232774
0.51565450 0.68387604 0.33436541
0.40476130 0.61302264 0.67549157
0.54938091 0.35052248 0.69633845
0.54208150 0.27279990 0.58507406
0.83002586 0.77997348 0.69883485
0.12090786 0.36606167 0.67268142
0.16139542 0.64845734 0.62499530
0.71424147 0.46604835 0.76591139
0.49000161 0.59008262 0.76500607
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
0.61326521 0.22932585 0.56154111
0.08112467 0.01572645 0.61881921
0.76917149 0.85799932 0.69516231
0.14772734 0.26902457 0.67398828
0.11203243 0.61518659 0.65855666
0.79435623 0.52459207 0.76797924
0.52168404 0.58718094 0.80569989
0.37299245 0.66059288 0.71015270
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96658134 0.87261915 14.27576668
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34465024 3.40953416 12.59284819
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11894061 5.81596706 14.43261125
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32983254 8.19957760 12.62299657
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90618587 1.19347486 14.45942704
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.13042265 3.44459032 12.56213755
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89092656 6.39174597 15.29704415
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15349116 8.33220978 12.77880704
9.39572942 3.78238370 15.24804586
5.28094338 2.18620903 15.28849562
5.77489592 4.92600117 16.83146020
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95967457 1.84576724 12.95479414
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47424015 4.29967954 13.96957112
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89734939 3.96806757 12.04693194
2.56083273 0.70821201 8.35056882
1.47403430 0.70735130 14.92606590
0.09233874 1.43358855 7.87808077
8.73209475 2.25090148 15.42044688
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67577110 6.71895127 13.17530225
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63982762 9.19841513 13.86158381
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78070237 8.43136448 12.17188301
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.99384560 5.27025445 15.89111904
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62849877 1.95430445 13.02532832
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94609902 4.18268875 13.72924858
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84076122 4.25761137 12.05537598
7.34987933 0.97375311 8.43340980
6.48307042 1.01124370 15.27547733
4.90849823 1.83568967 7.92019695
3.85363222 1.45588004 15.52798602
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07323558 6.98729240 13.74992280
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.62570617 9.53616145 13.90804746
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71737201 8.84559006 12.16674204
7.51958358 6.08489354 8.43223021
6.44636250 5.69270161 15.51680235
5.02470246 6.66390697 7.83340583
3.94412363 5.97348877 15.82520034
5.35334339 3.41560321 16.31359438
5.28221560 2.65824952 13.70692785
8.08803759 7.60031118 16.37207924
1.17816488 3.56702205 15.75936505
1.57268862 6.31877583 14.64218989
6.95979744 4.54132426 17.94352695
4.77473249 5.74995388 17.92231741
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
5.97585245 2.23462447 13.15560543
0.79050474 0.15324356 14.49749843
7.49505313 8.36061993 16.28604015
1.43950247 2.62146150 15.78998175
1.09167985 5.99457499 15.42845469
7.74046130 5.11179300 17.99197188
5.08345622 5.72167898 18.87567920
3.63455779 6.43702841 16.63723021
--------------------------------------------------------------------------------------------------------
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 1346
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) : 0.4236251E+04 (-0.2386019E+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 = 46057.74285080
-Hartree energ DENC = -76167.92090172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92363648
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01563895
eigenvalues EBANDS = -1926.53908150
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.25078151 eV
energy without entropy = 4236.26642046 energy(sigma->0) = 4236.25599449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4661500E+04 (-0.4563790E+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 = 46057.74285080
-Hartree energ DENC = -76167.92090172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92363648
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01384959
eigenvalues EBANDS = -6588.06850783
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.24915628 eV
energy without entropy = -425.26300587 energy(sigma->0) = -425.25377281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5171532E+03 (-0.5148849E+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 = 46057.74285080
-Hartree energ DENC = -76167.92090172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92363648
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02456074
eigenvalues EBANDS = -7105.23240654
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.40234384 eV
energy without entropy = -942.42690458 energy(sigma->0) = -942.41053075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1243124E+02 (-0.1238505E+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 = 46057.74285080
-Hartree energ DENC = -76167.92090172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92363648
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02551301
eigenvalues EBANDS = -7117.66459495
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.83357998 eV
energy without entropy = -954.85909299 energy(sigma->0) = -954.84208432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.3982956E+00 (-0.3977692E+00)
number of electron 560.0000393 magnetization
augmentation part 51.8897130 magnetization
Broyden mixing:
rms(total) = 0.81141E+01 rms(broyden)= 0.81085E+01
rms(prec ) = 0.84263E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -76167.92090172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92363648
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02506756
eigenvalues EBANDS = -7118.06244513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.23187561 eV
energy without entropy = -955.25694317 energy(sigma->0) = -955.24023146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080504E+03 (-0.4706668E+02)
number of electron 560.0000335 magnetization
augmentation part 42.2491441 magnetization
Broyden mixing:
rms(total) = 0.37543E+01 rms(broyden)= 0.37520E+01
rms(prec ) = 0.37874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1337
1.1337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -77487.03973600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.72446888
PAW double counting = 45844.80754780 -45448.16453393
entropy T*S EENTRO = 0.01359520
eigenvalues EBANDS = -5750.98283198
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.18146824 eV
energy without entropy = -847.19506344 energy(sigma->0) = -847.18599997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4788955E+00 (-0.1454696E+01)
number of electron 560.0000333 magnetization
augmentation part 41.5636064 magnetization
Broyden mixing:
rms(total) = 0.14586E+01 rms(broyden)= 0.14584E+01
rms(prec ) = 0.14872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
1.2769 1.2769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -77704.88253743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.81742282
PAW double counting = 65397.15882935 -65000.19678445
entropy T*S EENTRO = 0.01205165
eigenvalues EBANDS = -5544.07157642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.70257270 eV
energy without entropy = -846.71462435 energy(sigma->0) = -846.70658991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3623599E+00 (-0.9526054E-01)
number of electron 560.0000334 magnetization
augmentation part 41.7777019 magnetization
Broyden mixing:
rms(total) = 0.59644E+00 rms(broyden)= 0.59643E+00
rms(prec ) = 0.61465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5615
1.0862 1.0862 2.5122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -77811.38956241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.74840062
PAW double counting = 75333.22508759 -74936.30655635
entropy T*S EENTRO = 0.01304565
eigenvalues EBANDS = -5441.09064968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34021281 eV
energy without entropy = -846.35325845 energy(sigma->0) = -846.34456136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.7777937E-01 (-0.4289012E-01)
number of electron 560.0000334 magnetization
augmentation part 41.7032790 magnetization
Broyden mixing:
rms(total) = 0.87175E-01 rms(broyden)= 0.87130E-01
rms(prec ) = 0.10073E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4981
2.5170 1.0364 1.0364 1.4028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -77949.70496027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.70621289
PAW double counting = 83229.95350237 -82833.60120806
entropy T*S EENTRO = 0.01584222
eigenvalues EBANDS = -5308.09184438
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.26243344 eV
energy without entropy = -846.27827566 energy(sigma->0) = -846.26771418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.7534523E-02 (-0.6774157E-02)
number of electron 560.0000334 magnetization
augmentation part 41.6615225 magnetization
Broyden mixing:
rms(total) = 0.58837E-01 rms(broyden)= 0.58793E-01
rms(prec ) = 0.71322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
2.5517 1.6749 1.0271 1.0271 0.6663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -77978.39536696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23165994
PAW double counting = 82728.25725125 -82331.86516822
entropy T*S EENTRO = 0.02087020
eigenvalues EBANDS = -5279.96416692
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.25489892 eV
energy without entropy = -846.27576912 energy(sigma->0) = -846.26185565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) : 0.1157208E-01 (-0.8505111E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6749752 magnetization
Broyden mixing:
rms(total) = 0.47528E-01 rms(broyden)= 0.47428E-01
rms(prec ) = 0.62598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
2.5445 1.6849 1.0223 1.0223 0.6648 0.6648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -77994.94140568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.36254170
PAW double counting = 82520.56451094 -82124.08777503
entropy T*S EENTRO = 0.03221011
eigenvalues EBANDS = -5263.63343068
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24332684 eV
energy without entropy = -846.27553696 energy(sigma->0) = -846.25406355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.5718538E-02 (-0.7607796E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6745019 magnetization
Broyden mixing:
rms(total) = 0.34926E-01 rms(broyden)= 0.34792E-01
rms(prec ) = 0.46925E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.5022 2.2257 1.0461 1.0461 0.9042 0.9042 0.2801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78000.83981099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.38812485
PAW double counting = 82466.25822726 -82069.77120310
entropy T*S EENTRO = 0.03962838
eigenvalues EBANDS = -5257.77259650
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23760830 eV
energy without entropy = -846.27723669 energy(sigma->0) = -846.25081776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.5485856E-02 (-0.4737304E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6735054 magnetization
Broyden mixing:
rms(total) = 0.75339E-01 rms(broyden)= 0.74981E-01
rms(prec ) = 0.87277E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.5037 2.2593 1.0294 1.0294 0.9771 0.9771 0.4302 0.4302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78019.96541636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.51301981
PAW double counting = 82234.25848766 -81837.71550374
entropy T*S EENTRO = 0.06272198
eigenvalues EBANDS = -5238.84545359
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23212245 eV
energy without entropy = -846.29484443 energy(sigma->0) = -846.25302977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3714
total energy-change (2. order) : 0.9491084E-02 (-0.6097660E-03)
number of electron 560.0000332 magnetization
augmentation part 41.6753322 magnetization
Broyden mixing:
rms(total) = 0.45314E-01 rms(broyden)= 0.44987E-01
rms(prec ) = 0.60882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.4746 2.3457 1.0510 1.0510 0.9982 0.9982 0.4214 0.4214 0.4461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78022.77978646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52940439
PAW double counting = 82220.81421976 -81824.26368192
entropy T*S EENTRO = 0.07741019
eigenvalues EBANDS = -5236.06021912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22263136 eV
energy without entropy = -846.30004156 energy(sigma->0) = -846.24843476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.5916753E-02 (-0.7841874E-05)
number of electron 560.0000333 magnetization
augmentation part 41.6759268 magnetization
Broyden mixing:
rms(total) = 0.35974E-01 rms(broyden)= 0.35827E-01
rms(prec ) = 0.44533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1294
2.5759 2.5759 0.5656 1.0708 1.0708 0.9836 0.9836 0.4684 0.4684 0.5304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78024.20758799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.53750935
PAW double counting = 82184.54337736 -81787.98934189
entropy T*S EENTRO = 0.05130276
eigenvalues EBANDS = -5234.62382949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22854812 eV
energy without entropy = -846.27985087 energy(sigma->0) = -846.24564904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.2076643E-03 (-0.3730921E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6765268 magnetization
Broyden mixing:
rms(total) = 0.20627E-01 rms(broyden)= 0.20518E-01
rms(prec ) = 0.27834E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1685
2.9322 2.5201 0.6147 1.1379 1.1379 0.9597 0.9597 0.8786 0.7768 0.4679
0.4679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78033.71305704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59397887
PAW double counting = 82132.02293237 -81735.44410709
entropy T*S EENTRO = 0.04337326
eigenvalues EBANDS = -5225.19189793
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.22875578 eV
energy without entropy = -846.27212904 energy(sigma->0) = -846.24321353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.2526396E-02 (-0.2506604E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6782811 magnetization
Broyden mixing:
rms(total) = 0.22722E-01 rms(broyden)= 0.22588E-01
rms(prec ) = 0.28167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2617
2.8074 2.5047 2.5047 0.6205 1.0829 1.0829 0.9825 0.9825 0.9187 0.7161
0.4690 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78045.73045286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63701700
PAW double counting = 82145.54281309 -81748.94055367
entropy T*S EENTRO = 0.03600390
eigenvalues EBANDS = -5213.23613142
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23128218 eV
energy without entropy = -846.26728607 energy(sigma->0) = -846.24328348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.6037985E-02 (-0.2489433E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6764081 magnetization
Broyden mixing:
rms(total) = 0.26724E-01 rms(broyden)= 0.26705E-01
rms(prec ) = 0.30587E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3635
4.1675 2.6718 2.4225 0.6226 1.0741 1.0741 1.1077 1.1077 1.0244 0.8129
0.7050 0.4678 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78059.94542299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67423942
PAW double counting = 82258.77643326 -81862.18007871
entropy T*S EENTRO = 0.03212976
eigenvalues EBANDS = -5199.05464269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23732016 eV
energy without entropy = -846.26944992 energy(sigma->0) = -846.24803008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) :-0.3573258E-02 (-0.2902460E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6746164 magnetization
Broyden mixing:
rms(total) = 0.13626E-01 rms(broyden)= 0.13424E-01
rms(prec ) = 0.15540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
4.2770 2.7171 2.3870 0.6232 1.1167 1.1167 1.1222 1.1222 1.0360 0.4680
0.4680 0.7142 0.7142 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78068.45996478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70287316
PAW double counting = 82246.82671889 -81850.23279859
entropy T*S EENTRO = 0.03126519
eigenvalues EBANDS = -5190.56900908
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24089342 eV
energy without entropy = -846.27215861 energy(sigma->0) = -846.25131515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) :-0.2284419E-02 (-0.1965008E-03)
number of electron 560.0000333 magnetization
augmentation part 41.6747845 magnetization
Broyden mixing:
rms(total) = 0.15290E-01 rms(broyden)= 0.15287E-01
rms(prec ) = 0.17354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
4.3627 2.8943 2.4123 0.6236 1.3034 1.1024 1.1024 1.0811 1.0811 0.8771
0.8771 0.7308 0.7308 0.4678 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78069.42995095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69835218
PAW double counting = 82237.17818164 -81840.58794416
entropy T*S EENTRO = 0.02972270
eigenvalues EBANDS = -5189.59156104
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24317784 eV
energy without entropy = -846.27290054 energy(sigma->0) = -846.25308541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1608500E-02 (-0.5066534E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6746483 magnetization
Broyden mixing:
rms(total) = 0.16973E-01 rms(broyden)= 0.16964E-01
rms(prec ) = 0.19325E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
4.7529 2.8061 2.3613 0.6237 1.1643 1.1643 1.4519 1.1257 1.1257 1.0685
1.0685 0.4678 0.4678 0.7806 0.6948 0.6948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78070.51100040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70009480
PAW double counting = 82241.25051398 -81844.66355670
entropy T*S EENTRO = 0.02873774
eigenvalues EBANDS = -5188.50959755
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24478634 eV
energy without entropy = -846.27352408 energy(sigma->0) = -846.25436559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4317
total energy-change (2. order) :-0.2278731E-02 (-0.6050407E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6746507 magnetization
Broyden mixing:
rms(total) = 0.20594E-01 rms(broyden)= 0.20588E-01
rms(prec ) = 0.23543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
4.7266 2.8166 2.3441 0.6237 1.2044 1.2044 1.4673 1.1407 1.1407 1.0692
1.0692 0.4678 0.4678 0.7782 0.6863 0.6863 0.2182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.54927527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69950932
PAW double counting = 82236.62903333 -81840.04204575
entropy T*S EENTRO = 0.02762902
eigenvalues EBANDS = -5187.47193750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24706507 eV
energy without entropy = -846.27469409 energy(sigma->0) = -846.25627474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2727424E-03 (-0.1203713E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6750457 magnetization
Broyden mixing:
rms(total) = 0.23146E-01 rms(broyden)= 0.23145E-01
rms(prec ) = 0.26185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
4.8615 2.8158 2.2843 1.8493 0.6237 1.1889 1.1889 1.1028 1.1028 1.0433
1.0433 0.4678 0.4678 0.6913 0.6913 0.7391 0.6046 0.0850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.57709001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69926546
PAW double counting = 82236.30649734 -81839.71952382
entropy T*S EENTRO = 0.02755992
eigenvalues EBANDS = -5187.44406849
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24733781 eV
energy without entropy = -846.27489773 energy(sigma->0) = -846.25652445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.6512270E-03 (-0.3855613E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6750684 magnetization
Broyden mixing:
rms(total) = 0.24406E-01 rms(broyden)= 0.24406E-01
rms(prec ) = 0.27555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2964
4.9098 2.8450 2.3684 1.8508 0.6237 1.2112 1.2112 1.0045 1.0045 1.0717
1.0717 1.0335 1.0335 0.4678 0.4678 0.8270 0.6932 0.6932 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.79305370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.69679888
PAW double counting = 82233.79156569 -81837.20418586
entropy T*S EENTRO = 0.02735579
eigenvalues EBANDS = -5187.22649163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24798904 eV
energy without entropy = -846.27534483 energy(sigma->0) = -846.25710764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1371348E-02 (-0.1476183E-03)
number of electron 560.0000334 magnetization
augmentation part 41.6774421 magnetization
Broyden mixing:
rms(total) = 0.32151E-01 rms(broyden)= 0.32150E-01
rms(prec ) = 0.35342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2379
4.9358 2.8316 2.3604 1.8735 0.6237 1.2088 1.2088 1.0145 1.0145 1.0588
1.0588 1.0335 1.0335 0.4678 0.4678 0.8308 0.6970 0.6970 0.2267 0.1152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.89506886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68340985
PAW double counting = 82222.56916888 -81825.97791116
entropy T*S EENTRO = 0.02705862
eigenvalues EBANDS = -5187.11603949
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24936039 eV
energy without entropy = -846.27641900 energy(sigma->0) = -846.25837993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1135185E-03 (-0.2342782E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6770412 magnetization
Broyden mixing:
rms(total) = 0.33086E-01 rms(broyden)= 0.33086E-01
rms(prec ) = 0.36272E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
4.9922 2.7799 2.3928 1.7337 1.1851 1.1851 0.6237 1.0011 1.0011 1.0613
1.0613 1.0195 1.0195 0.8661 0.6945 0.6945 0.4678 0.4678 0.2586 0.2380
0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.92017199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68363561
PAW double counting = 82222.55682371 -81825.96569972
entropy T*S EENTRO = 0.02702602
eigenvalues EBANDS = -5187.09110932
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24947391 eV
energy without entropy = -846.27649992 energy(sigma->0) = -846.25848258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) : 0.1643918E-03 (-0.2226737E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6770945 magnetization
Broyden mixing:
rms(total) = 0.33000E-01 rms(broyden)= 0.33000E-01
rms(prec ) = 0.36163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2025
5.0103 2.7590 2.3899 1.7957 1.3500 1.3500 0.6235 0.6465 1.0274 1.0274
1.0700 1.0700 1.0213 1.0213 0.8687 0.6798 0.6798 0.4678 0.4678 0.4227
0.4227 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.88696432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68317404
PAW double counting = 82223.18641338 -81826.59462833
entropy T*S EENTRO = 0.02707101
eigenvalues EBANDS = -5187.12439707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24930951 eV
energy without entropy = -846.27638052 energy(sigma->0) = -846.25833318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.2269201E-03 (-0.4495185E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6771762 magnetization
Broyden mixing:
rms(total) = 0.32737E-01 rms(broyden)= 0.32737E-01
rms(prec ) = 0.35857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2786
5.5574 2.6323 2.5313 2.3246 1.4500 1.4500 0.6237 1.0694 1.0694 1.0797
1.0797 1.0421 1.0421 0.9895 0.9895 0.8907 0.4678 0.4678 0.6728 0.6728
0.5125 0.5125 0.2798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78071.84067140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.68257818
PAW double counting = 82223.35053879 -81826.75820287
entropy T*S EENTRO = 0.02714449
eigenvalues EBANDS = -5187.17049157
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24908259 eV
energy without entropy = -846.27622709 energy(sigma->0) = -846.25813076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) : 0.1023112E-02 (-0.3890002E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6779178 magnetization
Broyden mixing:
rms(total) = 0.33049E-01 rms(broyden)= 0.33046E-01
rms(prec ) = 0.35592E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3436
6.3338 3.0062 1.9665 1.9665 2.5599 2.2068 0.6237 0.9867 0.9867 1.0525
1.0525 1.1356 1.1094 1.1094 0.4678 0.4678 0.7602 0.7602 0.7335 0.7335
0.7534 0.7534 0.4391 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.08484466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66830662
PAW double counting = 82217.21858340 -81820.61593407
entropy T*S EENTRO = 0.02785126
eigenvalues EBANDS = -5186.92204381
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24805948 eV
energy without entropy = -846.27591074 energy(sigma->0) = -846.25734324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) : 0.9348144E-03 (-0.8590840E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6794011 magnetization
Broyden mixing:
rms(total) = 0.33548E-01 rms(broyden)= 0.33546E-01
rms(prec ) = 0.35651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3399
6.5667 3.0302 1.9480 1.9480 2.5759 2.1116 0.6237 1.3090 0.9509 0.9509
1.0444 1.0444 1.0854 1.0854 0.9938 0.9938 0.4678 0.4678 0.7913 0.7913
0.7116 0.7116 0.5068 0.5068 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.12780127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65612532
PAW double counting = 82216.95013608 -81820.33925117
entropy T*S EENTRO = 0.02893577
eigenvalues EBANDS = -5186.87529119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24712467 eV
energy without entropy = -846.27606044 energy(sigma->0) = -846.25676993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.2655275E-03 (-0.7591681E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6798628 magnetization
Broyden mixing:
rms(total) = 0.32414E-01 rms(broyden)= 0.32413E-01
rms(prec ) = 0.34427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
6.5909 3.0708 1.9700 1.9700 2.5429 2.0755 0.6237 0.9534 0.9534 1.3469
1.0304 1.0304 0.9978 0.9978 1.0784 1.0784 0.4678 0.4678 0.7878 0.7878
0.7080 0.7080 0.4874 0.4874 0.2799 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.32523216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66225394
PAW double counting = 82217.74398102 -81821.13659348
entropy T*S EENTRO = 0.02895836
eigenvalues EBANDS = -5186.68077967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24739020 eV
energy without entropy = -846.27634856 energy(sigma->0) = -846.25704298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2598
total energy-change (2. order) :-0.5051520E-04 (-0.3056348E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6794523 magnetization
Broyden mixing:
rms(total) = 0.33058E-01 rms(broyden)= 0.33058E-01
rms(prec ) = 0.35059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3340
6.8445 2.0087 2.0087 2.7507 2.7507 2.1634 0.6237 1.4207 1.1080 1.1080
1.0696 1.0696 1.0332 1.0332 1.0841 1.0841 0.8646 0.8646 0.4678 0.4678
0.7380 0.7380 0.6977 0.6977 0.5201 0.5201 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.35284178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66500221
PAW double counting = 82217.16959614 -81820.56356748
entropy T*S EENTRO = 0.02899531
eigenvalues EBANDS = -5186.65464690
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24744071 eV
energy without entropy = -846.27643602 energy(sigma->0) = -846.25710581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.5335353E-03 (-0.2268910E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6786152 magnetization
Broyden mixing:
rms(total) = 0.37012E-01 rms(broyden)= 0.37011E-01
rms(prec ) = 0.39087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
6.9843 2.0387 2.0387 2.7665 2.7665 2.3790 0.6237 1.1481 1.1481 1.4066
1.4066 1.1422 1.1422 1.0842 1.0842 0.8423 0.8423 0.9763 0.4678 0.4678
0.7874 0.7874 0.6650 0.6650 0.5845 0.5845 0.4683 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.44629256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67065425
PAW double counting = 82210.99394292 -81814.39079681
entropy T*S EENTRO = 0.02893495
eigenvalues EBANDS = -5186.56443878
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24797425 eV
energy without entropy = -846.27690919 energy(sigma->0) = -846.25761923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) : 0.2027195E-03 (-0.4331923E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6783644 magnetization
Broyden mixing:
rms(total) = 0.37853E-01 rms(broyden)= 0.37853E-01
rms(prec ) = 0.39839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3688
7.1338 2.0787 2.0787 2.7696 2.7696 2.3347 2.3347 0.6237 1.3231 1.3231
1.1472 1.1472 0.8934 0.8934 0.4678 0.4678 0.9977 0.9977 1.0727 1.0727
0.7932 0.7932 0.7574 0.7610 0.7610 0.5707 0.5707 0.4794 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.30471391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67426981
PAW double counting = 82209.84473705 -81813.24529149
entropy T*S EENTRO = 0.02920733
eigenvalues EBANDS = -5186.70600210
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24777153 eV
energy without entropy = -846.27697886 energy(sigma->0) = -846.25750730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) : 0.7602146E-03 (-0.2160307E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6780355 magnetization
Broyden mixing:
rms(total) = 0.36745E-01 rms(broyden)= 0.36744E-01
rms(prec ) = 0.38550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
7.1732 2.0590 2.0590 2.8739 2.8739 2.3372 2.3372 0.6237 1.2255 1.2255
1.1257 1.1257 0.8885 0.8885 1.1643 0.9966 0.9966 0.4678 0.4678 0.9912
0.8034 0.8034 0.7697 0.7501 0.7501 0.5896 0.5896 0.4806 0.4708 0.2799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.21515437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67900810
PAW double counting = 82213.05638732 -81816.46141096
entropy T*S EENTRO = 0.03014610
eigenvalues EBANDS = -5186.79600928
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24701131 eV
energy without entropy = -846.27715741 energy(sigma->0) = -846.25706001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.7791192E-04 (-0.2530679E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6777343 magnetization
Broyden mixing:
rms(total) = 0.35128E-01 rms(broyden)= 0.35128E-01
rms(prec ) = 0.36870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
7.1922 2.8873 2.8873 2.0614 2.0614 2.2856 2.2856 0.6237 1.2164 1.2164
1.1316 1.1316 1.1937 0.8874 0.8874 1.0031 1.0031 0.9759 0.4678 0.4678
0.8235 0.8235 0.7796 0.7354 0.7354 0.5914 0.5914 0.4808 0.3889 0.2799
0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.21870624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67875334
PAW double counting = 82212.81642782 -81816.22124174
entropy T*S EENTRO = 0.03008634
eigenvalues EBANDS = -5186.79243054
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24708922 eV
energy without entropy = -846.27717556 energy(sigma->0) = -846.25711800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1996731E-04 (-0.5566188E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6776528 magnetization
Broyden mixing:
rms(total) = 0.35284E-01 rms(broyden)= 0.35284E-01
rms(prec ) = 0.37022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
7.2952 3.2652 2.0604 2.0604 2.6636 2.1877 2.1877 0.6237 1.2813 1.2813
0.6419 1.1463 1.1463 0.8752 0.8752 1.2012 0.2799 1.0070 1.0070 0.4678
0.4678 0.9442 0.7895 0.7895 0.7941 0.7479 0.7479 0.5925 0.5925 0.4842
0.2698 0.2698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.23087686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67941592
PAW double counting = 82212.58194296 -81815.98739398
entropy T*S EENTRO = 0.03007887
eigenvalues EBANDS = -5186.78029789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24710919 eV
energy without entropy = -846.27718806 energy(sigma->0) = -846.25713548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) : 0.2176667E-03 (-0.1248006E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6779255 magnetization
Broyden mixing:
rms(total) = 0.34789E-01 rms(broyden)= 0.34789E-01
rms(prec ) = 0.36498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
7.4098 3.2111 2.0473 2.0473 2.6860 2.0813 2.0085 0.9387 0.6237 1.3001
1.3001 1.1939 1.1939 1.2491 0.8822 0.8822 0.2799 1.0276 1.0276 0.4678
0.4678 0.6949 0.6949 0.9352 0.8230 0.8230 0.7483 0.7483 0.7487 0.5942
0.5942 0.4774 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.19725355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67673674
PAW double counting = 82213.43753113 -81816.84056544
entropy T*S EENTRO = 0.03035607
eigenvalues EBANDS = -5186.81371826
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24689152 eV
energy without entropy = -846.27724760 energy(sigma->0) = -846.25701022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.6222360E-04 (-0.1154578E-04)
number of electron 560.0000334 magnetization
augmentation part 41.6786416 magnetization
Broyden mixing:
rms(total) = 0.34568E-01 rms(broyden)= 0.34568E-01
rms(prec ) = 0.36271E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
7.5384 3.5778 2.0465 2.0465 2.6239 2.4495 0.9457 1.6473 1.6473 0.6237
1.1521 1.1521 1.2295 1.2295 0.8948 0.8948 0.2799 1.1088 1.1088 0.8965
0.8965 0.4678 0.4678 0.9426 0.7095 0.7095 0.7431 0.7431 0.7792 0.5354
0.5354 0.5303 0.4771 0.2383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.20513421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67254806
PAW double counting = 82213.09350063 -81816.49265452
entropy T*S EENTRO = 0.03038753
eigenvalues EBANDS = -5186.80562302
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24695375 eV
energy without entropy = -846.27734128 energy(sigma->0) = -846.25708292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.1741102E-03 (-0.6298600E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6781905 magnetization
Broyden mixing:
rms(total) = 0.36595E-01 rms(broyden)= 0.36595E-01
rms(prec ) = 0.38313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
7.5582 3.4891 2.0425 2.0425 2.6657 2.4155 1.8647 1.8647 0.9828 0.6237
1.1575 1.1575 1.1693 1.1693 1.1128 1.1128 0.8668 0.8668 0.2799 0.9514
0.9514 0.9696 0.4678 0.4678 0.7881 0.7359 0.7359 0.6856 0.6856 0.5705
0.5705 0.4759 0.5028 0.5028 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.17751258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67531716
PAW double counting = 82210.14218302 -81813.54426512
entropy T*S EENTRO = 0.03044054
eigenvalues EBANDS = -5186.83331268
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24712786 eV
energy without entropy = -846.27756840 energy(sigma->0) = -846.25727471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.3104103E-04 (-0.5806273E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6782473 magnetization
Broyden mixing:
rms(total) = 0.37410E-01 rms(broyden)= 0.37410E-01
rms(prec ) = 0.39133E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
7.4802 2.0362 2.0362 3.1239 2.5107 2.5107 2.3935 2.3935 1.0233 0.6237
1.1281 1.1281 0.2799 1.1884 1.1884 0.8363 0.8363 1.0849 1.0849 0.9786
0.9786 0.9960 0.8420 0.8420 0.4678 0.4678 0.7621 0.7621 0.7630 0.6369
0.6369 0.5544 0.5544 0.5706 0.4780 0.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.15857792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67502778
PAW double counting = 82209.15816887 -81812.56013221
entropy T*S EENTRO = 0.03060089
eigenvalues EBANDS = -5186.85226811
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24715890 eV
energy without entropy = -846.27775979 energy(sigma->0) = -846.25735920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2949
total energy-change (2. order) :-0.2610946E-03 (-0.9081611E-05)
number of electron 560.0000334 magnetization
augmentation part 41.6782945 magnetization
Broyden mixing:
rms(total) = 0.40249E-01 rms(broyden)= 0.40249E-01
rms(prec ) = 0.42028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2709
7.5751 3.1549 2.0381 2.0381 2.4375 2.4375 2.4136 2.4136 0.9799 0.6237
1.1684 1.1684 0.6120 1.1593 1.1593 0.2799 0.8452 0.8452 1.0230 1.0230
1.0590 1.0590 0.9867 0.7820 0.7820 0.4678 0.4678 0.7724 0.7724 0.7398
0.6506 0.6506 0.5968 0.5654 0.5654 0.4771 0.2341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.09867301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67492699
PAW double counting = 82205.12270898 -81808.52536486
entropy T*S EENTRO = 0.03077932
eigenvalues EBANDS = -5186.91181920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24741999 eV
energy without entropy = -846.27819931 energy(sigma->0) = -846.25767977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4514979E-05 (-0.7001642E-06)
number of electron 560.0000334 magnetization
augmentation part 41.6782945 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46057.74285080
-Hartree energ DENC = -78072.10484086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.67494680
PAW double counting = 82205.17656299 -81808.57921578
entropy T*S EENTRO = 0.03076287
eigenvalues EBANDS = -5186.90566231
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.24742451 eV
energy without entropy = -846.27818738 energy(sigma->0) = -846.25767880
--------------------------------------------------------------------------------------------------------
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 -90.1218 2 -90.1995 3 -89.9326 4 -90.0109 5 -89.8273
6 -90.2004 7 -90.0949 8 -90.0156 9 -90.1473 10 -89.7244
11 -89.9946 12 -90.1783 13 -90.1931 14 -89.9389 15 -90.2709
16 -90.1790 17 -90.9023 18 -90.0228 19 -90.1315 20 -90.1720
21 -90.1318 22 -90.0668 23 -90.0796 24 -90.3621 25 -90.0105
26 -90.3352 27 -90.1732 28 -91.0065 29 -90.5528 30 -90.2944
31 -90.2954 32 -75.5770 33 -76.0849 34 -76.1048 35 -75.6505
36 -76.5675 37 -75.8863 38 -76.1005 39 -75.5101 40 -76.1023
41 -75.9593 42 -76.1075 43 -75.3435 44 -76.0572 45 -75.9857
46 -76.0679 47 -76.3951 48 -75.5912 49 -75.7699 50 -76.0616
51 -75.7207 52 -76.5520 53 -76.0072 54 -76.1149 55 -75.9084
56 -76.0978 57 -76.0685 58 -76.0948 59 -76.0782 60 -75.9914
61 -75.9610 62 -76.2477 63 -75.5922 64 -76.2787 65 -76.0940
66 -76.5737 67 -76.6088 68 -76.2030 69 -76.0723 70 -76.2803
71 -76.1179 72 -76.0630 73 -76.0935 74 -76.2280 75 -76.1332
76 -76.3959 77 -76.1591 78 -75.9652 79 -75.6107 80 -75.8931
81 -76.0587 82 -76.2620 83 -76.6077 84 -76.0321 85 -76.1143
86 -76.6397 87 -76.1084 88 -76.2546 89 -76.0838 90 -76.1734
91 -76.0508 92 -75.9291 93 -76.0694 94 -76.1998 95 -76.1435
96 -76.0562 97 -76.0284 98 -76.1003 99 -75.6989 100 -75.4486
101 -75.8807 102 -39.0197 103 -40.7662 104 -39.0576 105 -40.7438
106 -39.0305 107 -40.8021 108 -39.0633 109 -40.8045 110 -40.0911
111 -40.0137 112 -40.3915 113 -39.9548 114 -39.8157 115 -39.8929
116 -39.7878 117 -40.0234
E-fermi : -2.0107 XC(G=0): -6.1348 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7322 2.00000
3 -21.5575 2.00000
4 -21.4886 2.00000
5 -21.4360 2.00000
6 -21.4255 2.00000
7 -21.4027 2.00000
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10 -21.3254 2.00000
11 -21.2928 2.00000
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14 -21.1129 2.00000
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93 -8.9895 2.00000
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99 -8.6621 2.00000
100 -8.6061 2.00000
101 -8.5941 2.00000
102 -8.5548 2.00000
103 -8.4312 2.00000
104 -8.2320 2.00000
105 -8.2036 2.00000
106 -8.1579 2.00000
107 -8.1160 2.00000
108 -8.1033 2.00000
109 -8.0783 2.00000
110 -8.0476 2.00000
111 -8.0150 2.00000
112 -7.9690 2.00000
113 -7.9522 2.00000
114 -7.9056 2.00000
115 -7.9023 2.00000
116 -7.8751 2.00000
117 -7.8370 2.00000
118 -7.7926 2.00000
119 -7.7701 2.00000
120 -7.7556 2.00000
121 -7.6738 2.00000
122 -7.6294 2.00000
123 -7.6215 2.00000
124 -7.5995 2.00000
125 -7.5802 2.00000
126 -7.5688 2.00000
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128 -7.4810 2.00000
129 -7.4664 2.00000
130 -7.4362 2.00000
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132 -7.3903 2.00000
133 -7.3578 2.00000
134 -7.3020 2.00000
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137 -7.1344 2.00000
138 -7.0501 2.00000
139 -6.8897 2.00000
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144 -5.8288 2.00000
145 -5.7507 2.00000
146 -5.7116 2.00000
147 -5.5813 2.00000
148 -5.5264 2.00000
149 -5.4639 2.00000
150 -5.4581 2.00000
151 -5.4417 2.00000
152 -5.4089 2.00000
153 -5.3704 2.00000
154 -5.3676 2.00000
155 -5.3411 2.00000
156 -5.3090 2.00000
157 -5.2985 2.00000
158 -5.2256 2.00000
159 -5.2163 2.00000
160 -5.2111 2.00000
161 -5.1967 2.00000
162 -5.1536 2.00000
163 -5.1267 2.00000
164 -5.1127 2.00000
165 -5.0809 2.00000
166 -5.0646 2.00000
167 -5.0180 2.00000
168 -4.9960 2.00000
169 -4.9630 2.00000
170 -4.9451 2.00000
171 -4.9184 2.00000
172 -4.9014 2.00000
173 -4.8733 2.00000
174 -4.8651 2.00000
175 -4.8193 2.00000
176 -4.7954 2.00000
177 -4.7868 2.00000
178 -4.7550 2.00000
179 -4.7307 2.00000
180 -4.7122 2.00000
181 -4.6719 2.00000
182 -4.6559 2.00000
183 -4.6167 2.00000
184 -4.6069 2.00000
185 -4.5912 2.00000
186 -4.5773 2.00000
187 -4.5499 2.00000
188 -4.5348 2.00000
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192 -4.4536 2.00000
193 -4.4399 2.00000
194 -4.4152 2.00000
195 -4.3997 2.00000
196 -4.3587 2.00000
197 -4.3250 2.00000
198 -4.3192 2.00000
199 -4.2650 2.00000
200 -4.2458 2.00000
201 -4.2052 2.00000
202 -4.1917 2.00000
203 -4.1875 2.00000
204 -4.1854 2.00000
205 -4.1616 2.00000
206 -4.1444 2.00000
207 -4.1109 2.00000
208 -4.0893 2.00000
209 -4.0347 2.00000
210 -4.0133 2.00000
211 -4.0100 2.00000
212 -3.9765 2.00000
213 -3.9288 2.00000
214 -3.9122 2.00000
215 -3.8937 2.00000
216 -3.8744 2.00000
217 -3.8638 2.00000
218 -3.8499 2.00000
219 -3.8273 2.00000
220 -3.7871 2.00000
221 -3.7570 2.00000
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223 -3.6910 2.00000
224 -3.6645 2.00000
225 -3.6493 2.00000
226 -3.6360 2.00000
227 -3.6230 2.00000
228 -3.6130 2.00000
229 -3.5708 2.00000
230 -3.5405 2.00000
231 -3.5118 2.00000
232 -3.4925 2.00000
233 -3.4875 2.00000
234 -3.4652 2.00000
235 -3.4613 2.00000
236 -3.4377 2.00000
237 -3.4134 2.00000
238 -3.4034 2.00000
239 -3.3958 2.00000
240 -3.3742 2.00000
241 -3.3247 2.00000
242 -3.3021 2.00000
243 -3.2939 2.00000
244 -3.2357 2.00000
245 -3.2338 2.00000
246 -3.2201 2.00000
247 -3.1983 2.00000
248 -3.1697 2.00000
249 -3.1340 2.00000
250 -3.1077 2.00000
251 -3.0870 2.00000
252 -3.0719 2.00000
253 -3.0552 2.00000
254 -3.0490 2.00000
255 -3.0435 2.00000
256 -3.0220 2.00000
257 -2.9999 2.00000
258 -2.9836 2.00000
259 -2.9636 2.00000
260 -2.9584 2.00000
261 -2.9147 2.00000
262 -2.8781 2.00000
263 -2.8624 2.00000
264 -2.8550 2.00000
265 -2.8100 2.00000
266 -2.7872 2.00000
267 -2.7419 2.00000
268 -2.7230 2.00001
269 -2.6983 2.00001
270 -2.6718 2.00003
271 -2.6534 2.00005
272 -2.6413 2.00008
273 -2.6078 2.00020
274 -2.5702 2.00055
275 -2.5491 2.00094
276 -2.4855 2.00399
277 -2.4819 2.00430
278 -2.3886 2.02248
279 -2.1770 1.99526
280 -2.1616 1.95484
281 2.7365 -0.00000
282 3.0551 -0.00000
283 3.6480 0.00000
284 4.0340 0.00000
285 4.3116 0.00000
286 4.3338 0.00000
287 4.5263 0.00000
288 4.6648 0.00000
289 4.6929 0.00000
290 4.8877 0.00000
291 4.9969 0.00000
292 5.0405 0.00000
293 5.0520 0.00000
294 5.2386 0.00000
295 5.2512 0.00000
296 5.3716 0.00000
297 5.3950 0.00000
298 5.4289 0.00000
299 5.5229 0.00000
300 5.5915 0.00000
301 5.6000 0.00000
302 5.6940 0.00000
303 5.8055 0.00000
304 5.8657 0.00000
305 5.9102 0.00000
306 5.9543 0.00000
307 6.0654 0.00000
308 6.1238 0.00000
309 6.1660 0.00000
310 6.1921 0.00000
311 6.2156 0.00000
312 6.2614 0.00000
313 6.3755 0.00000
314 6.3795 0.00000
315 6.3992 0.00000
316 6.4434 0.00000
317 6.4763 0.00000
318 6.5109 0.00000
319 6.5424 0.00000
320 6.5679 0.00000
321 6.5910 0.00000
322 6.6190 0.00000
323 6.6510 0.00000
324 6.6702 0.00000
325 6.7084 0.00000
326 6.7594 0.00000
327 6.7700 0.00000
328 6.8117 0.00000
329 6.8476 0.00000
330 6.8625 0.00000
331 6.9120 0.00000
332 6.9267 0.00000
333 6.9887 0.00000
334 7.0065 0.00000
335 7.0111 0.00000
336 7.0627 0.00000
337 7.0981 0.00000
338 7.1192 0.00000
339 7.1410 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.0598 2.00000
2 -21.6488 2.00000
3 -21.6110 2.00000
4 -21.5608 2.00000
5 -21.5006 2.00000
6 -21.4083 2.00000
7 -21.3613 2.00000
8 -21.3488 2.00000
9 -21.3183 2.00000
10 -21.2835 2.00000
11 -21.2515 2.00000
12 -21.2280 2.00000
13 -21.2038 2.00000
14 -21.1766 2.00000
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16 -21.0862 2.00000
17 -20.9465 2.00000
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20 -20.8298 2.00000
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22 -20.6367 2.00000
23 -20.5985 2.00000
24 -20.5432 2.00000
25 -20.5315 2.00000
26 -20.4642 2.00000
27 -20.4372 2.00000
28 -20.4197 2.00000
29 -20.3451 2.00000
30 -20.2993 2.00000
31 -20.2793 2.00000
32 -20.2479 2.00000
33 -20.2076 2.00000
34 -20.1810 2.00000
35 -20.1121 2.00000
36 -20.0842 2.00000
37 -20.0473 2.00000
38 -20.0010 2.00000
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40 -19.9404 2.00000
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60 -19.6912 2.00000
61 -19.6742 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
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57504.74831 57478.20346-68925.39752 -8.44046 314.81489 -141.52333
Hartree 67611.98005 67256.79538-56798.68399 21.63970 306.86013 -36.95188
E(xc) -2610.78950 -2609.05183 -2610.44764 0.75488 -0.15613 -0.33567
Local ************************117835.66462 10.59738 -624.78593 135.17078
n-local -804.19619 -795.96223 -779.29596 -9.00231 -0.54834 -3.81728
augment 337.26196 331.46567 328.82831 -0.31454 0.31887 3.09462
Kinetic 10558.82855 10466.47851 10422.37497 -6.62491 3.87963 46.27397
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4415451 -26.2409208 -43.3600189 8.6097414 0.3831237 1.9112017
in kB -11.8418853 -18.8998037 -31.2296909 6.2010942 0.2759416 1.3765271
external PRESSURE = -20.6571267 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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-.741E+01 0.255E+01 -.488E+03 0.935E+01 -.173E+02 0.478E+03 -.208E+01 0.149E+02 0.103E+02 -.719E-02 0.201E-01 0.264E-01
-.549E+02 0.820E+02 0.857E+03 0.505E+02 -.111E+03 -.840E+03 0.437E+01 0.289E+02 -.167E+02 0.213E-01 -.123E-01 -.983E-01
-.605E+02 -.363E+02 0.810E+02 0.756E+02 0.484E+02 -.940E+02 -.151E+02 -.119E+02 0.127E+02 -.536E-02 -.568E-01 0.157E+00
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.136E+02 -.184E-01 -.564E-01 0.172E+00
-.106E+03 0.574E+02 -.646E+03 0.125E+03 -.643E+02 0.653E+03 -.192E+02 0.697E+01 -.714E+01 0.195E-01 0.655E-02 0.247E-01
0.442E+01 0.491E+02 0.702E+03 -.451E+01 -.641E+02 -.705E+03 0.143E+00 0.151E+02 0.364E+01 0.387E-01 -.357E-01 0.813E-01
0.466E+02 0.630E+02 -.180E+03 -.607E+02 -.762E+02 0.165E+03 0.132E+02 0.134E+02 0.174E+02 0.431E-01 -.159E-01 0.134E+00
0.124E+01 -.921E+02 0.655E+03 -.337E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.455E-01 -.578E-02 0.960E-01
0.249E+02 0.160E+02 -.388E+03 -.346E+02 -.942E+01 0.400E+03 0.978E+01 -.670E+01 -.121E+02 -.667E-01 0.262E-01 0.115E+00
-.361E+02 0.229E+02 0.127E+03 0.458E+02 -.303E+02 -.113E+03 -.976E+01 0.742E+01 -.147E+02 0.872E-01 -.175E-01 0.179E+00
0.533E+02 -.106E+03 -.640E+03 -.715E+02 0.106E+03 0.620E+03 0.179E+02 -.771E-02 0.199E+02 0.307E-01 -.221E-01 -.108E-01
-.232E+02 -.526E+02 0.302E+03 0.289E+02 0.657E+02 -.313E+03 -.566E+01 -.131E+02 0.111E+02 -.794E-01 -.374E-02 0.182E+00
0.565E+02 -.140E+03 -.820E+03 -.313E+02 0.128E+03 0.817E+03 -.253E+02 0.122E+02 0.334E+01 0.319E-01 0.131E-01 0.216E-01
0.553E+02 0.974E+02 -.914E+03 -.623E+02 -.997E+02 0.926E+03 0.709E+01 0.258E+01 -.120E+02 0.475E-01 -.164E-01 -.697E-01
0.336E+01 -.773E+01 -.493E+03 -.244E+02 0.314E+02 0.486E+03 0.210E+02 -.233E+02 0.720E+01 -.523E-01 -.105E+00 0.113E-01
-.886E+02 -.175E+03 -.945E+03 0.117E+03 0.169E+03 0.971E+03 -.283E+02 0.669E+01 -.257E+02 -.871E-02 -.150E-01 -.559E-01
-.100E+03 0.825E+01 -.923E+03 0.122E+03 0.224E+02 0.933E+03 -.222E+02 -.306E+02 -.101E+02 0.356E-02 -.268E-01 -.742E-01
0.858E+02 -.149E+03 -.690E+03 -.983E+02 0.171E+03 0.663E+03 0.127E+02 -.228E+02 0.271E+02 -.322E-01 0.290E-01 -.197E-01
-.106E+03 0.936E+02 -.912E+03 0.962E+02 -.125E+03 0.930E+03 0.102E+02 0.309E+02 -.183E+02 -.129E-01 -.772E-02 -.143E+00
0.144E+03 -.130E+03 -.868E+03 -.172E+03 0.145E+03 0.854E+03 0.279E+02 -.147E+02 0.157E+02 -.112E-01 0.115E-01 -.107E+00
-.122E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.110E-01 0.360E-01 -.541E-02
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.120E-01 0.629E-02 -.270E-01
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.130E-01 0.235E-01 -.849E-02
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.126E-01 0.118E-02 -.287E-01
-.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.682E-02 0.245E-01 -.632E-02
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.647E-02 0.488E-02 -.239E-01
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.625E-02 0.168E-01 -.647E-02
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.750E-02 0.162E-02 -.258E-01
-.305E+02 0.402E+02 -.273E+02 0.360E+02 -.436E+02 0.228E+02 -.546E+01 0.329E+01 0.460E+01 -.224E-01 0.620E-02 0.170E-01
0.457E+02 0.538E+02 -.952E+02 -.515E+02 -.584E+02 0.918E+02 0.577E+01 0.458E+01 0.335E+01 0.249E-01 0.220E-01 0.425E-02
0.475E+02 -.779E+02 -.146E+03 -.526E+02 0.848E+02 0.145E+03 0.504E+01 -.670E+01 0.517E+00 0.828E-02 -.126E-01 -.854E-02
-.247E+02 0.749E+02 -.161E+03 0.270E+02 -.826E+02 0.161E+03 -.233E+01 0.773E+01 -.361E+00 -.250E-02 0.104E-01 -.174E-01
0.273E+02 -.383E+01 -.197E+03 -.316E+02 0.132E+01 0.204E+03 0.419E+01 0.256E+01 -.648E+01 -.137E-02 0.467E-03 -.723E-02
-.825E+02 -.466E+02 -.153E+03 0.896E+02 0.514E+02 0.154E+03 -.686E+01 -.478E+01 -.573E+00 -.446E-01 -.325E-01 -.195E-01
-.717E+01 -.132E+02 -.192E+03 0.916E+01 0.130E+02 0.198E+03 -.212E+01 0.101E+00 -.713E+01 -.806E-02 -.470E-03 -.538E-01
0.491E+02 -.679E+02 -.200E+03 -.513E+02 0.713E+02 0.206E+03 0.226E+01 -.365E+01 -.673E+01 0.121E-01 -.923E-02 -.894E-02
-----------------------------------------------------------------------------------------------
-.952E+02 -.792E+02 0.465E+02 0.124E-11 0.298E-12 0.148E-11 0.951E+02 0.792E+02 -.522E+02 0.145E+00 -.157E-02 0.568E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.002694 0.113008 0.231632
3.59852 1.21201 7.19910 -0.072693 -0.053873 0.081078
2.96658 0.87262 14.27577 -0.099258 0.040470 -0.025304
0.93550 3.87752 3.50982 -0.005475 -0.037614 0.098137
0.86725 3.72603 10.84013 0.157588 0.453110 -0.191731
3.38170 3.61775 5.35951 -0.004070 0.015219 0.056289
3.34465 3.40953 12.59285 -0.201191 0.147115 0.113112
1.21249 6.15458 8.95201 -0.101837 -0.205762 0.350814
3.65594 6.08705 7.18763 -0.023343 0.005035 0.189702
3.11894 5.81597 14.43261 -0.252637 -0.084193 -0.854012
1.06302 8.73520 3.43736 -0.002841 -0.000341 0.089967
0.81718 8.54004 10.86348 0.262251 -0.146440 0.010542
3.46113 8.49872 5.35635 -0.011909 -0.037915 0.055401
3.32983 8.19958 12.62300 -0.068632 -0.273683 0.173043
6.04509 1.69179 9.06343 0.026945 -0.029704 -0.072269
8.42924 0.96791 7.22369 0.080697 -0.017892 0.044002
7.90619 1.19347 14.45943 0.042512 0.059642 -0.122998
5.77098 3.59982 3.48316 0.045104 -0.013881 0.120942
5.80366 4.14238 10.80307 -0.211184 0.813762 -0.069811
8.20936 3.39079 5.37960 0.030093 0.031329 0.057976
8.13042 3.44459 12.56214 -0.191505 -0.003053 -0.052357
6.11699 6.61877 9.02632 -0.066248 -0.066245 0.240431
8.49158 5.89577 7.15046 0.061188 0.034061 0.160801
7.89093 6.39175 15.29704 0.456583 0.103581 -0.228406
5.84218 8.47711 3.46119 0.038104 0.002154 0.127319
5.70641 9.01642 10.85556 0.415141 -0.669001 0.704045
8.30775 8.28976 5.30811 0.001030 0.006285 0.037768
8.15349 8.33221 12.77881 -0.052162 0.006975 -0.026004
9.39573 3.78238 15.24805 -0.131609 -0.035427 -0.093965
5.28094 2.18621 15.28850 -0.111712 -0.264838 -0.393262
5.77490 4.92600 16.83146 -0.038034 0.033429 0.376789
0.65333 0.17188 2.42458 0.006155 -0.002176 0.001091
0.74994 0.30361 10.27605 -0.116082 0.016989 -0.131908
2.89341 2.36961 6.29161 0.006230 0.038742 -0.038777
2.95967 1.84577 12.95479 0.004052 -0.195647 0.060498
1.46045 2.64167 2.52413 0.009147 0.036937 -0.035433
1.47769 2.71859 9.72552 -0.032028 -0.192843 -0.165937
4.03057 4.79419 6.27937 0.013434 -0.103690 -0.079267
3.47424 4.29968 13.96957 -0.108049 0.115575 -0.144113
4.48867 3.03385 4.31613 0.052595 -0.009121 -0.056093
4.32554 3.67707 11.26406 -0.370020 -0.626514 1.273761
2.12600 4.26732 4.55778 -0.068614 0.015904 -0.053721
1.89735 3.96807 12.04693 -0.103737 0.007839 -0.144687
2.56083 0.70821 8.35057 0.055667 -0.006534 -0.094383
1.47403 0.70735 14.92607 0.077504 0.040448 0.041489
0.09234 1.43359 7.87808 -0.065929 0.010735 -0.105590
8.73209 2.25090 15.42045 0.025011 0.072541 0.042646
0.45069 5.09392 2.57366 0.010395 0.007404 -0.002525
0.64666 5.15975 10.10701 -0.256048 0.172363 -0.478877
2.96019 7.25541 6.28748 -0.010659 0.081187 -0.083574
3.67577 6.71895 13.17530 -0.200266 -0.089736 0.099458
1.57142 7.45479 2.50207 0.005831 -0.002886 -0.031509
1.35941 7.60751 9.65855 -0.030757 0.095797 -0.049915
4.06550 9.69238 6.28906 0.015341 -0.062282 -0.053788
3.63983 9.19842 13.86158 0.027943 0.176789 0.084649
4.59993 7.91068 4.35144 0.044017 0.016618 -0.041917
4.24174 8.50351 11.33393 0.453244 0.219434 -0.545338
2.23129 9.13437 4.50555 -0.054466 0.016372 -0.049921
1.78070 8.43136 12.17188 -0.012925 0.040062 0.010425
2.65578 5.64968 8.40041 0.083185 0.030675 -0.147750
0.23574 6.28246 7.66394 -0.045037 0.056697 -0.146481
8.99385 5.27025 15.89112 0.019044 -0.240498 0.080462
5.39286 9.64919 2.45196 0.020818 -0.007501 -0.017287
5.56414 0.80571 10.34677 0.093062 -0.045339 0.179722
7.92117 1.92295 6.01240 -0.024736 0.054709 -0.028594
7.62850 1.95430 13.02533 -0.042199 -0.066138 0.098659
6.29447 2.33133 2.54012 -0.012636 0.017037 -0.031013
6.37552 3.18754 9.61375 0.078841 -0.089573 0.104074
8.52188 4.35878 6.64657 -0.014758 -0.115581 -0.117434
8.94610 4.18269 13.72925 0.076742 0.044967 0.147853
9.45771 3.23266 4.35854 0.085557 -0.012235 -0.066846
9.17844 3.20512 11.41567 1.225611 -0.320518 -1.910358
6.93539 3.97313 4.56129 -0.075403 0.011706 -0.057208
6.84076 4.25761 12.05538 0.022237 -0.021207 -0.021836
7.34988 0.97375 8.43341 -0.064351 0.016990 0.000855
6.48307 1.01124 15.27548 0.210497 0.051976 0.155676
4.90850 1.83569 7.92020 0.036339 -0.000351 0.007442
3.85363 1.45588 15.52799 -0.341556 -0.101644 0.094351
5.35614 4.78866 2.48025 0.002999 0.018827 -0.044387
5.68422 5.66589 10.26642 -0.170860 0.089526 -0.401436
8.00619 6.80270 5.89388 -0.028974 0.069542 -0.066683
8.07324 6.98729 13.74992 -0.158314 0.115958 -0.135172
6.33458 7.19421 2.52223 0.007984 0.013173 -0.033537
6.27448 8.11851 9.63065 -0.007742 0.091259 -0.127684
8.62408 9.22829 6.60010 0.004982 -0.057023 -0.066101
8.62571 9.53616 13.90805 -0.220359 0.071568 0.152567
9.55504 8.15649 4.28762 0.090943 -0.007314 -0.053305
9.08290 8.09782 11.38952 -0.855693 0.234125 1.891078
7.03777 8.88650 4.49301 -0.090814 0.038941 -0.077015
6.71737 8.84559 12.16674 0.002953 -0.043390 0.001880
7.51958 6.08489 8.43223 -0.001972 -0.014056 -0.086406
6.44636 5.69270 15.51680 -0.253277 -0.169636 0.125530
5.02470 6.66391 7.83341 -0.030334 0.014279 -0.120044
3.94412 5.97349 15.82520 -0.078186 0.140764 0.209988
5.35334 3.41560 16.31359 0.078806 0.308477 0.369589
5.28222 2.65825 13.70693 -0.039149 0.287144 -0.105993
8.08804 7.60031 16.37208 0.226440 0.280640 0.358878
1.17816 3.56702 15.75937 -0.037460 0.090381 0.034552
1.57269 6.31878 14.64219 0.155483 -0.055469 0.074753
6.95980 4.54132 17.94353 0.303992 -0.192990 -0.076956
4.77473 5.74995 17.92232 0.351000 -0.160006 1.249266
0.96103 1.11568 2.52083 -0.004867 -0.035315 -0.004850
1.90207 2.92574 1.70741 0.000881 -0.021413 0.024646
0.89076 5.98822 2.57460 -0.001394 -0.013690 0.004409
2.00258 7.70348 1.66802 -0.007033 -0.015121 0.042033
5.72800 0.84158 2.53904 -0.000029 -0.025095 -0.018407
6.67070 2.59686 1.68494 0.000370 -0.015207 0.024852
5.73064 5.71084 2.54542 0.009021 0.000910 0.003414
6.72419 7.44694 1.66909 0.005374 -0.020198 0.034676
5.97585 2.23462 13.15561 0.016908 -0.039373 0.049034
0.79050 0.15324 14.49750 0.053215 0.027405 -0.004287
7.49505 8.36062 16.28604 -0.090242 0.175951 0.033259
1.43950 2.62146 15.78998 -0.024660 0.032461 -0.028054
1.09168 5.99457 15.42845 -0.023861 0.055330 -0.065686
7.74046 5.11179 17.99197 0.171269 0.075331 -0.051247
5.08346 5.72168 18.87568 -0.133992 -0.162586 -1.404608
3.63456 6.43703 16.63723 0.100148 -0.263902 -0.453246
-----------------------------------------------------------------------------------
total drift: 0.023372 0.019789 -0.065238
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.2474245086 eV
energy without entropy= -846.2781873835 energy(sigma->0) = -846.25767880
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.109
3 0.630 0.982 0.499 2.111
4 0.627 0.982 0.503 2.112
5 0.622 0.992 0.525 2.139
6 0.619 0.975 0.509 2.102
7 0.605 0.922 0.467 1.995
8 0.620 0.983 0.518 2.120
9 0.619 0.978 0.513 2.110
10 0.629 0.983 0.497 2.109
11 0.626 0.982 0.505 2.113
12 0.620 0.983 0.518 2.122
13 0.618 0.974 0.508 2.101
14 0.627 0.999 0.528 2.155
15 0.619 0.983 0.518 2.121
16 0.618 0.983 0.521 2.123
17 0.618 0.943 0.467 2.028
18 0.628 0.982 0.501 2.111
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.519 2.117
21 0.637 1.036 0.561 2.235
22 0.619 0.988 0.526 2.133
23 0.620 0.988 0.524 2.132
24 0.621 0.948 0.473 2.043
25 0.629 0.982 0.500 2.111
26 0.615 0.965 0.501 2.081
27 0.617 0.980 0.518 2.115
28 0.598 0.884 0.425 1.907
29 0.622 0.951 0.469 2.042
30 0.624 0.974 0.497 2.094
31 0.605 0.906 0.441 1.953
32 1.239 2.977 0.009 4.225
33 1.232 2.999 0.005 4.236
34 1.235 2.988 0.006 4.229
35 1.235 2.974 0.006 4.214
36 1.238 2.974 0.010 4.222
37 1.234 3.000 0.006 4.239
38 1.233 2.997 0.005 4.235
39 1.237 2.993 0.006 4.235
40 1.235 2.992 0.006 4.232
41 1.234 2.974 0.005 4.214
42 1.234 2.993 0.005 4.233
43 1.236 2.998 0.006 4.239
44 1.235 2.992 0.006 4.233
45 1.238 2.967 0.010 4.214
46 1.230 3.006 0.005 4.241
47 1.236 2.958 0.006 4.200
48 1.239 2.975 0.009 4.223
49 1.232 2.999 0.005 4.236
50 1.235 2.989 0.006 4.230
51 1.238 2.984 0.006 4.227
52 1.238 2.974 0.010 4.222
53 1.233 3.003 0.005 4.241
54 1.233 2.994 0.005 4.232
55 1.241 2.987 0.007 4.234
56 1.235 2.993 0.006 4.233
57 1.232 3.006 0.005 4.244
58 1.234 2.994 0.005 4.233
59 1.233 2.995 0.005 4.234
60 1.236 2.990 0.006 4.231
61 1.233 3.002 0.005 4.241
62 1.240 2.950 0.006 4.196
63 1.240 2.974 0.009 4.223
64 1.235 2.992 0.006 4.233
65 1.234 2.999 0.006 4.238
66 1.242 2.988 0.007 4.238
67 1.238 2.974 0.010 4.223
68 1.236 2.988 0.006 4.230
69 1.233 3.003 0.005 4.241
70 1.242 2.998 0.007 4.246
71 1.230 3.008 0.005 4.243
72 1.233 3.022 0.006 4.260
73 1.233 2.998 0.005 4.236
74 1.237 2.996 0.006 4.240
75 1.232 3.005 0.005 4.242
76 1.240 2.948 0.006 4.195
77 1.231 3.006 0.005 4.242
78 1.241 2.976 0.007 4.224
79 1.239 2.975 0.009 4.223
80 1.234 3.001 0.006 4.241
81 1.235 2.996 0.006 4.237
82 1.228 2.962 0.004 4.195
83 1.238 2.974 0.010 4.222
84 1.233 2.998 0.006 4.238
85 1.232 3.001 0.005 4.238
86 1.234 2.943 0.005 4.181
87 1.229 3.012 0.004 4.246
88 1.238 2.955 0.006 4.199
89 1.233 2.997 0.005 4.235
90 1.229 2.978 0.004 4.211
91 1.232 3.008 0.005 4.245
92 1.239 2.973 0.006 4.219
93 1.231 3.008 0.005 4.243
94 1.239 2.986 0.009 4.234
95 1.226 2.998 0.004 4.229
96 1.244 2.982 0.010 4.237
97 1.243 2.962 0.011 4.217
98 1.245 2.955 0.011 4.210
99 1.244 2.957 0.010 4.211
100 1.243 2.949 0.010 4.203
101 1.247 2.923 0.010 4.179
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 0.148 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.154 0.006 0.000 0.160
113 0.147 0.006 0.000 0.153
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.146 0.005 0.000 0.151
117 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 108.09 239.23 16.06 363.38
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): 1098.870
User time (sec): 855.878
System time (sec): 242.991
Elapsed time (sec): 1100.025
Maximum memory used (kb): 960948.
Average memory used (kb): N/A
Minor page faults: 373267
Major page faults: 0
Voluntary context switches: 32369