./iterations/neb0_image07_iter34_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 06:53:26
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 0.305 0.090 0.609- 55 1.62 45 1.63 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.343 0.350 0.537- 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- 94 1.62 39 1.62 99 1.64 51 1.64
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 1.61 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 0.123 0.617- 66 1.64 76 1.65 47 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 0.354 0.536- 72 1.57 70 1.61 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 1.66 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 0.546- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.542 0.225 0.652- 95 1.60 78 1.62 96 1.65 76 1.68
31 0.594 0.504 0.719- 95 1.65 100 1.66 92 1.66 101 1.70
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 0.356 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 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
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 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 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 0.922 0.540 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 1.64
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 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 0.105 0.652- 17 1.65 30 1.68
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.150 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 0.828 0.717 0.587- 28 1.66 24 1.66
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 0.585 0.663- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.611 0.674- 117 1.02 10 1.62
95 0.548 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 1.63
99 0.161 0.649 0.625- 114 0.98 10 1.64
100 0.715 0.466 0.766- 115 0.97 31 1.66
101 0.489 0.590 0.764- 116 1.02 31 1.70
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 0.795 0.525 0.768- 100 0.97
116 0.523 0.586 0.806- 101 1.02
117 0.373 0.661 0.710- 94 1.02
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
0.304528230 0.089758540 0.609468980
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.343076590 0.350031930 0.537447040
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.319766780 0.596674220 0.615588460
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341616330 0.841314840 0.538870050
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811095410 0.122677400 0.617211560
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.834227360 0.353523810 0.536220700
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.810308590 0.656370960 0.652968570
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836612670 0.854796360 0.545542840
0.963991760 0.388245400 0.650862420
0.541590330 0.224614310 0.652433090
0.594136250 0.504461250 0.718853080
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303698490 0.189347530 0.553095410
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.356355040 0.441015870 0.596099740
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194516820 0.407266940 0.514152850
0.262802610 0.072679470 0.356440280
0.151449380 0.072600220 0.637074320
0.009476160 0.147120430 0.336272340
0.896078120 0.231045600 0.658241900
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.377019780 0.689646210 0.562359510
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373485890 0.944395440 0.591726940
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182533270 0.865256960 0.519526630
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.922100950 0.540397050 0.678281910
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782740480 0.200556510 0.556051490
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918065300 0.429296820 0.586083740
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.702010100 0.436975580 0.514600090
0.754273190 0.099930330 0.359976310
0.665252920 0.105069950 0.652262320
0.503729170 0.188385610 0.338070050
0.395244890 0.149568890 0.662858260
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.827812270 0.717103380 0.586971070
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.884714160 0.978747640 0.593780190
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689315460 0.907724440 0.519371820
0.771688900 0.624455430 0.359925960
0.661564890 0.585123050 0.662852150
0.515654500 0.683876040 0.334365410
0.405889820 0.610970090 0.674470370
0.548223230 0.350721720 0.696402620
0.542011310 0.273396770 0.585087580
0.830179630 0.780280250 0.698989940
0.120797950 0.366261140 0.672686160
0.161430570 0.648519830 0.625122560
0.715250730 0.465673240 0.765896220
0.489027030 0.589858840 0.764276570
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
0.613017570 0.229288260 0.561701500
0.081201520 0.015802080 0.618828440
0.769170280 0.858161060 0.695204160
0.147672700 0.269151530 0.673960100
0.111664900 0.615340430 0.658534400
0.794726080 0.525144150 0.767807380
0.523084240 0.586201540 0.805523650
0.372680850 0.660645220 0.710175890
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
0.30452823 0.08975854 0.60946898
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34307659 0.35003193 0.53744704
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31976678 0.59667422 0.61558846
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34161633 0.84131484 0.53887005
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81109541 0.12267740 0.61721156
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83422736 0.35352381 0.53622070
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81030859 0.65637096 0.65296857
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83661267 0.85479636 0.54554284
0.96399176 0.38824540 0.65086242
0.54159033 0.22461431 0.65243309
0.59413625 0.50446125 0.71885308
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30369849 0.18934753 0.55309541
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35635504 0.44101587 0.59609974
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19451682 0.40726694 0.51415285
0.26280261 0.07267947 0.35644028
0.15144938 0.07260022 0.63707432
0.00947616 0.14712043 0.33627234
0.89607812 0.23104560 0.65824190
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37701978 0.68964621 0.56235951
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37348589 0.94439544 0.59172694
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18253327 0.86525696 0.51952663
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92210095 0.54039705 0.67828191
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78274048 0.20055651 0.55605149
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91806530 0.42929682 0.58608374
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70201010 0.43697558 0.51460009
0.75427319 0.09993033 0.35997631
0.66525292 0.10506995 0.65226232
0.50372917 0.18838561 0.33807005
0.39524489 0.14956889 0.66285826
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82781227 0.71710338 0.58697107
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88471416 0.97874764 0.59378019
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68931546 0.90772444 0.51937182
0.77168890 0.62445543 0.35992596
0.66156489 0.58512305 0.66285215
0.51565450 0.68387604 0.33436541
0.40588982 0.61097009 0.67447037
0.54822323 0.35072172 0.69640262
0.54201131 0.27339677 0.58508758
0.83017963 0.78028025 0.69898994
0.12079795 0.36626114 0.67268616
0.16143057 0.64851983 0.62512256
0.71525073 0.46567324 0.76589622
0.48902703 0.58985884 0.76427657
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
0.61301757 0.22928826 0.56170150
0.08120152 0.01580208 0.61882844
0.76917028 0.85816106 0.69520416
0.14767270 0.26915153 0.67396010
0.11166490 0.61534043 0.65853440
0.79472608 0.52514415 0.76780738
0.52308424 0.58620154 0.80552365
0.37268085 0.66064522 0.71017589
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96742052 0.87463594 14.27844423
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.34304808 3.41082314 12.59113727
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.11590983 5.81418454 14.42180945
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32881884 8.19804102 12.62447509
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90357323 1.19540784 14.45983492
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12897835 3.44484913 12.56240697
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.89590620 6.39588867 15.29753871
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15222157 8.32940927 12.78080308
9.39344419 3.78318742 15.24819650
5.27742948 2.18871371 15.28499365
5.78945374 4.91563185 16.84105993
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95933527 1.84506292 12.95774227
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.47243754 4.29739976 13.96523396
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89543414 3.96853939 12.04540844
2.56083273 0.70821201 8.35056882
1.47577122 0.70743978 14.92517331
0.09233874 1.43358855 7.87808077
8.73167195 2.25138226 15.42108060
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.67380138 6.72013336 13.17477865
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63936603 9.20249137 13.86278940
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77866259 8.43134070 12.17130364
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.98524673 5.26580178 15.89057154
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62727371 1.95428681 13.02699637
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94592206 4.18320559 13.73058231
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.84061106 4.25802988 12.05588624
7.34987933 0.97375311 8.43340980
6.48243733 1.02383522 15.28099291
4.90849823 1.83568967 7.92019695
3.85139269 1.45744713 15.52923120
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.06646766 6.98768481 13.75137040
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.62093788 9.53723020 13.91089228
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71691042 8.84515742 12.16767680
7.51958358 6.08489354 8.43223021
6.44649999 5.70162624 15.52908806
5.02470246 6.66390697 7.83340583
3.95512029 5.95348807 15.80127600
5.34206258 3.41754467 16.31509773
5.28153165 2.66406561 13.70724460
8.08953597 7.60330045 16.37571264
1.17709388 3.56896575 15.75947610
1.57303113 6.31938475 14.64517130
6.96963199 4.53766907 17.94317156
4.76523587 5.74777329 17.90522691
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
5.97343937 2.23425818 13.15936300
0.79125360 0.15398052 14.49771467
7.49504134 8.36219598 16.28702060
1.43897004 2.62269864 15.78932156
1.08809852 5.99607406 15.42793319
7.74406524 5.11717264 17.98794560
5.09710022 5.71213539 18.87155030
3.63152146 6.43753843 16.63777349
--------------------------------------------------------------------------------------------------------
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 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1362 (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) : 0.4236486E+04 (-0.2385984E+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 = 46073.29812088
-Hartree energ DENC = -76183.79442301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92269556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.01759689
eigenvalues EBANDS = -1925.98238256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.48633039 eV
energy without entropy = 4236.50392727 energy(sigma->0) = 4236.49219601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4661477E+04 (-0.4563313E+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 = 46073.29812088
-Hartree energ DENC = -76183.79442301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92269556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01616130
eigenvalues EBANDS = -6587.49283269
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.99036157 eV
energy without entropy = -425.00652286 energy(sigma->0) = -424.99574867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5173190E+03 (-0.5150334E+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 = 46073.29812088
-Hartree energ DENC = -76183.79442301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92269556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03813151
eigenvalues EBANDS = -7104.83378513
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.30934379 eV
energy without entropy = -942.34747530 energy(sigma->0) = -942.32205429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1244722E+02 (-0.1240064E+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 = 46073.29812088
-Hartree energ DENC = -76183.79442301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92269556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03969707
eigenvalues EBANDS = -7117.28256642
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.75655952 eV
energy without entropy = -954.79625659 energy(sigma->0) = -954.76979188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.3988130E+00 (-0.3982823E+00)
number of electron 560.0000346 magnetization
augmentation part 51.8786424 magnetization
Broyden mixing:
rms(total) = 0.81169E+01 rms(broyden)= 0.81113E+01
rms(prec ) = 0.84290E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -76183.79442301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.92269556
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.03878426
eigenvalues EBANDS = -7117.68046660
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.15537251 eV
energy without entropy = -955.19415677 energy(sigma->0) = -955.16830060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1080075E+03 (-0.4704444E+02)
number of electron 560.0000296 magnetization
augmentation part 42.2407213 magnetization
Broyden mixing:
rms(total) = 0.37559E+01 rms(broyden)= 0.37536E+01
rms(prec ) = 0.37892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
1.1342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -77504.11161054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.69442858
PAW double counting = 45866.61569244 -45469.97006704
entropy T*S EENTRO = 0.04530357
eigenvalues EBANDS = -5749.43689121
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.14785234 eV
energy without entropy = -847.19315591 energy(sigma->0) = -847.16295353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5174570E+00 (-0.1450591E+01)
number of electron 560.0000296 magnetization
augmentation part 41.5581475 magnetization
Broyden mixing:
rms(total) = 0.14603E+01 rms(broyden)= 0.14601E+01
rms(prec ) = 0.14896E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.2766 1.2766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -77724.94200270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.78580254
PAW double counting = 65451.17572390 -65054.21172414
entropy T*S EENTRO = 0.09531496
eigenvalues EBANDS = -5539.54880179
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.63039536 eV
energy without entropy = -846.72571033 energy(sigma->0) = -846.66216702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.3298296E+00 (-0.1206514E+00)
number of electron 560.0000295 magnetization
augmentation part 41.7665798 magnetization
Broyden mixing:
rms(total) = 0.60886E+00 rms(broyden)= 0.60882E+00
rms(prec ) = 0.62770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
1.0712 1.0712 2.4038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -77835.22653288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.72761271
PAW double counting = 75399.10559222 -75002.19019276
entropy T*S EENTRO = 0.03242462
eigenvalues EBANDS = -5432.76476154
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.30056576 eV
energy without entropy = -846.33299039 energy(sigma->0) = -846.31137397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.6643485E-01 (-0.5170705E-01)
number of electron 560.0000295 magnetization
augmentation part 41.7069819 magnetization
Broyden mixing:
rms(total) = 0.11615E+00 rms(broyden)= 0.11591E+00
rms(prec ) = 0.13074E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
2.5072 1.1260 1.1260 0.8413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -77967.22588385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.19586564
PAW double counting = 82885.88496488 -82489.49891834
entropy T*S EENTRO = 0.02701470
eigenvalues EBANDS = -5305.63246583
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.23413091 eV
energy without entropy = -846.26114561 energy(sigma->0) = -846.24313581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.3063711E-01 (-0.1101348E-01)
number of electron 560.0000295 magnetization
augmentation part 41.6695976 magnetization
Broyden mixing:
rms(total) = 0.81796E-01 rms(broyden)= 0.81620E-01
rms(prec ) = 0.95151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.5341 1.3389 1.0311 0.8955 0.6564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -77992.63772656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.02433472
PAW double counting = 83043.63055104 -82647.25894695
entropy T*S EENTRO = 0.05432353
eigenvalues EBANDS = -5281.03132145
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20349381 eV
energy without entropy = -846.25781734 energy(sigma->0) = -846.22160165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.1533897E-01 (-0.2282850E-02)
number of electron 560.0000293 magnetization
augmentation part 41.6641866 magnetization
Broyden mixing:
rms(total) = 0.93580E-01 rms(broyden)= 0.93099E-01
rms(prec ) = 0.11356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.5331 1.3583 1.0219 0.8901 0.6818 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78007.80370933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.23765841
PAW double counting = 82844.72760354 -82448.29370167
entropy T*S EENTRO = 0.10402541
eigenvalues EBANDS = -5266.17532307
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18815483 eV
energy without entropy = -846.29218024 energy(sigma->0) = -846.22282997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) : 0.5019680E-02 (-0.9388569E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6632386 magnetization
Broyden mixing:
rms(total) = 0.88105E-01 rms(broyden)= 0.88088E-01
rms(prec ) = 0.10871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
2.5439 1.4112 0.9900 0.9900 0.5220 0.3169 0.3169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78008.23780304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.24348328
PAW double counting = 82828.60188805 -82432.16392976
entropy T*S EENTRO = 0.10791911
eigenvalues EBANDS = -5265.74998466
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.18313515 eV
energy without entropy = -846.29105426 energy(sigma->0) = -846.21910819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.4386047E-02 (-0.4383325E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6632413 magnetization
Broyden mixing:
rms(total) = 0.10204E+00 rms(broyden)= 0.10200E+00
rms(prec ) = 0.12271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
2.5449 1.4069 0.9865 0.9865 0.5598 0.3516 0.3516 0.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78010.26687126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.26778348
PAW double counting = 82819.90983165 -82423.46554585
entropy T*S EENTRO = 0.11774746
eigenvalues EBANDS = -5263.75698645
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17874910 eV
energy without entropy = -846.29649657 energy(sigma->0) = -846.21799826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.7074383E-02 (-0.3019739E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6650604 magnetization
Broyden mixing:
rms(total) = 0.80123E-01 rms(broyden)= 0.80056E-01
rms(prec ) = 0.98179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0890
2.5380 1.1021 1.1021 1.4428 1.0080 1.0080 0.6738 0.6738 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78010.93721892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27001502
PAW double counting = 82820.43887858 -82423.98432934
entropy T*S EENTRO = 0.11604846
eigenvalues EBANDS = -5263.09036039
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17167472 eV
energy without entropy = -846.28772318 energy(sigma->0) = -846.21035754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3876
total energy-change (2. order) :-0.3906526E-01 (-0.2838768E-01)
number of electron 560.0000297 magnetization
augmentation part 41.6753231 magnetization
Broyden mixing:
rms(total) = 0.14081E+00 rms(broyden)= 0.13996E+00
rms(prec ) = 0.15942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
2.5527 1.5764 0.8627 0.8627 0.8757 0.8757 1.0064 0.9447 0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78023.67224310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30706066
PAW double counting = 82645.99339302 -82249.47271811
entropy T*S EENTRO = 0.09754023
eigenvalues EBANDS = -5250.47906454
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.21073998 eV
energy without entropy = -846.30828021 energy(sigma->0) = -846.24325339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3246
total energy-change (2. order) : 0.1309183E-01 (-0.2936777E-02)
number of electron 560.0000296 magnetization
augmentation part 41.6750127 magnetization
Broyden mixing:
rms(total) = 0.12001E+00 rms(broyden)= 0.11985E+00
rms(prec ) = 0.14044E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
2.5595 1.6671 0.7957 0.7957 1.0946 1.0946 1.0440 0.7888 0.3256 0.3256
0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78030.82090892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.37787795
PAW double counting = 82535.74785833 -82139.19673264
entropy T*S EENTRO = 0.10911034
eigenvalues EBANDS = -5243.43014509
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19764815 eV
energy without entropy = -846.30675849 energy(sigma->0) = -846.23401826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.2113632E-01 (-0.2627149E-02)
number of electron 560.0000297 magnetization
augmentation part 41.6730336 magnetization
Broyden mixing:
rms(total) = 0.10957E+00 rms(broyden)= 0.10947E+00
rms(prec ) = 0.13496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9312
2.5591 1.6379 0.7981 0.7981 1.1580 1.1580 1.0571 0.7674 0.3804 0.3804
0.2340 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78036.11506557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42945623
PAW double counting = 82456.82061973 -82060.25396428
entropy T*S EENTRO = 0.12874716
eigenvalues EBANDS = -5238.20159697
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.17651183 eV
energy without entropy = -846.30525900 energy(sigma->0) = -846.21942755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3507
total energy-change (2. order) : 0.1620438E-01 (-0.1342614E-02)
number of electron 560.0000296 magnetization
augmentation part 41.6721015 magnetization
Broyden mixing:
rms(total) = 0.76601E-01 rms(broyden)= 0.76539E-01
rms(prec ) = 0.97201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9127
2.5532 1.7257 0.8202 0.8202 1.0900 1.0900 1.0260 0.8230 0.5286 0.5286
0.2575 0.3012 0.3012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78038.10079201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.44829322
PAW double counting = 82436.24255857 -82039.67271042
entropy T*S EENTRO = 0.13397218
eigenvalues EBANDS = -5236.22692085
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16030745 eV
energy without entropy = -846.29427963 energy(sigma->0) = -846.20496484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3930
total energy-change (2. order) : 0.5399699E-02 (-0.2060431E-02)
number of electron 560.0000295 magnetization
augmentation part 41.6686030 magnetization
Broyden mixing:
rms(total) = 0.39412E-01 rms(broyden)= 0.38857E-01
rms(prec ) = 0.49029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9769
2.5298 2.4151 0.8538 0.8538 1.0105 1.0105 1.0805 1.0805 0.9541 0.5153
0.5153 0.2606 0.2981 0.2981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78040.98091532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47784257
PAW double counting = 82412.52935056 -82015.95504096
entropy T*S EENTRO = 0.13258074
eigenvalues EBANDS = -5233.37401721
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15490775 eV
energy without entropy = -846.28748849 energy(sigma->0) = -846.19910133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3003
total energy-change (2. order) :-0.1846346E-02 (-0.7005933E-03)
number of electron 560.0000295 magnetization
augmentation part 41.6669261 magnetization
Broyden mixing:
rms(total) = 0.43234E-01 rms(broyden)= 0.43156E-01
rms(prec ) = 0.51079E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.5825 2.4706 0.8708 0.8708 0.9665 0.9665 1.2572 1.1763 1.0538 0.5203
0.5203 0.6131 0.2593 0.3024 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78055.01411223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.56422159
PAW double counting = 82303.60573499 -81906.99904791
entropy T*S EENTRO = 0.13722158
eigenvalues EBANDS = -5219.46606398
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15675410 eV
energy without entropy = -846.29397568 energy(sigma->0) = -846.20249462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) :-0.3609433E-03 (-0.6302539E-03)
number of electron 560.0000294 magnetization
augmentation part 41.6665690 magnetization
Broyden mixing:
rms(total) = 0.40378E-01 rms(broyden)= 0.40321E-01
rms(prec ) = 0.47929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9767
2.6157 2.6157 0.8722 0.8722 1.2057 1.2057 1.0316 1.0316 0.9888 0.6387
0.6387 0.5283 0.5283 0.2596 0.2975 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78061.45429664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58751612
PAW double counting = 82298.81935066 -81902.20866089
entropy T*S EENTRO = 0.13883503
eigenvalues EBANDS = -5213.05515119
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15711504 eV
energy without entropy = -846.29595007 energy(sigma->0) = -846.20339338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.4041322E-03 (-0.2007644E-03)
number of electron 560.0000294 magnetization
augmentation part 41.6660244 magnetization
Broyden mixing:
rms(total) = 0.25322E-01 rms(broyden)= 0.25289E-01
rms(prec ) = 0.30946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0223
2.9458 2.5290 1.5396 0.8710 0.8710 1.2249 1.2249 1.0562 1.0562 0.7940
0.7940 0.5262 0.5262 0.5637 0.2595 0.2985 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78066.93771577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61156884
PAW double counting = 82290.23655528 -81893.62526513
entropy T*S EENTRO = 0.13939897
eigenvalues EBANDS = -5207.59735323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15751917 eV
energy without entropy = -846.29691814 energy(sigma->0) = -846.20398549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.2404003E-02 (-0.2454461E-03)
number of electron 560.0000294 magnetization
augmentation part 41.6654932 magnetization
Broyden mixing:
rms(total) = 0.12789E-01 rms(broyden)= 0.12578E-01
rms(prec ) = 0.15406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
3.2825 2.5561 0.8693 0.8693 1.5240 1.5240 1.1016 1.1016 1.0207 1.0207
0.8597 0.8597 0.5248 0.5248 0.5702 0.2595 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78074.31435788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63573239
PAW double counting = 82302.52889697 -81905.91659415
entropy T*S EENTRO = 0.14104789
eigenvalues EBANDS = -5200.24994026
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.15992317 eV
energy without entropy = -846.30097106 energy(sigma->0) = -846.20693914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.3324935E-02 (-0.1433709E-03)
number of electron 560.0000294 magnetization
augmentation part 41.6649037 magnetization
Broyden mixing:
rms(total) = 0.12752E-01 rms(broyden)= 0.12703E-01
rms(prec ) = 0.14097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0750
3.4690 2.5893 1.7218 1.7218 0.8696 0.8696 1.0963 1.0963 1.0791 1.0791
0.8434 0.8434 0.5245 0.5245 0.6740 0.5663 0.2595 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78080.58827248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65197063
PAW double counting = 82316.23363073 -81919.62352141
entropy T*S EENTRO = 0.14154864
eigenvalues EBANDS = -5193.99389609
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16324811 eV
energy without entropy = -846.30479674 energy(sigma->0) = -846.21043099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.2106278E-02 (-0.1007936E-03)
number of electron 560.0000293 magnetization
augmentation part 41.6642104 magnetization
Broyden mixing:
rms(total) = 0.17850E-01 rms(broyden)= 0.17807E-01
rms(prec ) = 0.21641E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
3.6975 2.6318 1.8408 1.8408 0.8697 0.8697 1.1582 1.1582 1.0800 1.0800
0.9166 0.9166 0.7024 0.7024 0.5242 0.5242 0.5614 0.2595 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78083.91579666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66043489
PAW double counting = 82329.06762449 -81932.46053118
entropy T*S EENTRO = 0.14183978
eigenvalues EBANDS = -5190.67421757
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16535439 eV
energy without entropy = -846.30719416 energy(sigma->0) = -846.21263431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9190341E-03 (-0.1251239E-03)
number of electron 560.0000294 magnetization
augmentation part 41.6646975 magnetization
Broyden mixing:
rms(total) = 0.99672E-02 rms(broyden)= 0.99175E-02
rms(prec ) = 0.11161E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1822
5.1158 2.5845 2.1334 2.1334 0.8694 0.8694 1.1802 1.1802 1.0981 1.0083
0.8890 0.8485 0.8485 0.7973 0.7973 0.5242 0.5242 0.5679 0.2595 0.2987
0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78086.22099259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66048143
PAW double counting = 82333.04351065 -81936.43614034
entropy T*S EENTRO = 0.14262878
eigenvalues EBANDS = -5188.37105323
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16627342 eV
energy without entropy = -846.30890220 energy(sigma->0) = -846.21381635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3363
total energy-change (2. order) :-0.1680450E-02 (-0.1892478E-03)
number of electron 560.0000294 magnetization
augmentation part 41.6649639 magnetization
Broyden mixing:
rms(total) = 0.18520E-01 rms(broyden)= 0.18402E-01
rms(prec ) = 0.23286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
5.1588 2.5533 2.0921 2.0921 0.8695 0.8695 1.2015 1.2015 1.1092 0.9948
0.9481 0.8542 0.8542 0.7569 0.7569 0.5239 0.5239 0.5713 0.2595 0.2987
0.2987 0.3270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78088.65085377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66017959
PAW double counting = 82341.06123208 -81944.45285342
entropy T*S EENTRO = 0.14325100
eigenvalues EBANDS = -5185.94420123
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16795387 eV
energy without entropy = -846.31120487 energy(sigma->0) = -846.21570421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.2644056E-03 (-0.2904119E-04)
number of electron 560.0000294 magnetization
augmentation part 41.6651941 magnetization
Broyden mixing:
rms(total) = 0.14163E-01 rms(broyden)= 0.14162E-01
rms(prec ) = 0.17821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
5.1452 2.5547 2.0946 2.0946 0.8695 0.8695 1.2068 1.2068 1.1015 1.0196
0.9279 0.8545 0.8545 0.7548 0.7548 0.5239 0.5239 0.5717 0.2595 0.2987
0.2987 0.2974 0.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78088.61379880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65926420
PAW double counting = 82340.51663383 -81943.90748313
entropy T*S EENTRO = 0.14314212
eigenvalues EBANDS = -5185.98073955
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16768947 eV
energy without entropy = -846.31083158 energy(sigma->0) = -846.21540351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) : 0.2553057E-04 (-0.3460725E-05)
number of electron 560.0000294 magnetization
augmentation part 41.6653491 magnetization
Broyden mixing:
rms(total) = 0.12766E-01 rms(broyden)= 0.12765E-01
rms(prec ) = 0.16070E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
5.2207 2.5440 2.1835 1.8330 0.8695 0.8695 1.2102 1.2102 1.1623 0.9689
0.9689 0.8047 0.8047 0.8515 0.8515 0.5240 0.5240 0.5737 0.4499 0.2595
0.2987 0.2987 0.4048 0.4048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78088.58618683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65919638
PAW double counting = 82340.64175741 -81944.03263474
entropy T*S EENTRO = 0.14308511
eigenvalues EBANDS = -5186.00817313
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16766394 eV
energy without entropy = -846.31074905 energy(sigma->0) = -846.21535897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2076
total energy-change (2. order) : 0.4649423E-04 (-0.2316793E-05)
number of electron 560.0000294 magnetization
augmentation part 41.6652276 magnetization
Broyden mixing:
rms(total) = 0.10844E-01 rms(broyden)= 0.10841E-01
rms(prec ) = 0.13567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
5.5313 2.4464 2.4464 1.8110 1.8110 0.8695 0.8695 1.2864 1.2864 0.7151
0.7151 1.1033 0.8143 0.8143 0.9285 0.9285 0.8239 0.8239 0.5242 0.5242
0.5996 0.5517 0.2595 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78088.62251565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66053229
PAW double counting = 82341.43511190 -81944.82662186
entropy T*S EENTRO = 0.14295209
eigenvalues EBANDS = -5185.97236809
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16761744 eV
energy without entropy = -846.31056953 energy(sigma->0) = -846.21526814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3030
total energy-change (2. order) :-0.4845224E-03 (-0.6265626E-04)
number of electron 560.0000294 magnetization
augmentation part 41.6642593 magnetization
Broyden mixing:
rms(total) = 0.10661E-01 rms(broyden)= 0.10651E-01
rms(prec ) = 0.12299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1840
6.3265 2.7418 2.5192 1.8626 1.8626 0.8695 0.8695 1.1912 1.1912 1.0773
1.0773 0.9405 0.9405 0.6768 0.6768 0.7631 0.7631 0.7156 0.7156 0.5243
0.5243 0.5727 0.5263 0.2987 0.2987 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.15110915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66575895
PAW double counting = 82347.07541582 -81950.46961502
entropy T*S EENTRO = 0.14244073
eigenvalues EBANDS = -5185.44628515
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16810196 eV
energy without entropy = -846.31054269 energy(sigma->0) = -846.21558221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1865419E-03 (-0.2580083E-04)
number of electron 560.0000294 magnetization
augmentation part 41.6650305 magnetization
Broyden mixing:
rms(total) = 0.10822E-01 rms(broyden)= 0.10819E-01
rms(prec ) = 0.13316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
6.4923 2.8688 2.5148 1.8473 1.8473 0.8695 0.8695 1.1277 1.1277 1.0617
1.0617 1.0214 1.0214 0.8298 0.8298 0.6323 0.6323 0.7863 0.7863 0.5243
0.5243 0.5647 0.2595 0.2987 0.2987 0.4789 0.4789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.29708317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66095658
PAW double counting = 82347.91584495 -81951.30874961
entropy T*S EENTRO = 0.14262279
eigenvalues EBANDS = -5185.29717192
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16828851 eV
energy without entropy = -846.31091130 energy(sigma->0) = -846.21582944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2607
total energy-change (2. order) : 0.4937453E-04 (-0.7486270E-05)
number of electron 560.0000294 magnetization
augmentation part 41.6649735 magnetization
Broyden mixing:
rms(total) = 0.68621E-02 rms(broyden)= 0.68529E-02
rms(prec ) = 0.83727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1960
6.8929 2.8464 2.5310 2.0504 2.0504 0.8695 0.8695 1.0161 1.0161 1.1343
1.1343 1.0722 1.0722 0.6846 0.6846 0.8576 0.8185 0.8185 0.7312 0.7312
0.5243 0.5243 0.5679 0.5679 0.5654 0.2595 0.2987 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.28297917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66129601
PAW double counting = 82348.73526057 -81952.12837178
entropy T*S EENTRO = 0.14247921
eigenvalues EBANDS = -5185.31121585
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16823913 eV
energy without entropy = -846.31071834 energy(sigma->0) = -846.21573220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.9672527E-05 (-0.1460195E-04)
number of electron 560.0000294 magnetization
augmentation part 41.6651237 magnetization
Broyden mixing:
rms(total) = 0.25623E-02 rms(broyden)= 0.24898E-02
rms(prec ) = 0.26833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
6.9994 2.8673 2.4924 2.1741 2.1741 0.8695 0.8695 1.0717 1.0717 1.1391
1.1391 0.6883 0.6883 1.0680 1.0680 0.9298 0.7634 0.7634 0.8362 0.8362
0.5243 0.5243 0.2595 0.2987 0.2987 0.6565 0.5642 0.5314 0.5314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.30919690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66052499
PAW double counting = 82348.95762724 -81952.35029839
entropy T*S EENTRO = 0.14234352
eigenvalues EBANDS = -5185.28454114
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16824880 eV
energy without entropy = -846.31059233 energy(sigma->0) = -846.21569664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.7299232E-04 (-0.6521091E-05)
number of electron 560.0000294 magnetization
augmentation part 41.6652801 magnetization
Broyden mixing:
rms(total) = 0.28999E-02 rms(broyden)= 0.28969E-02
rms(prec ) = 0.31206E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1834
7.0462 2.7433 2.4489 2.1840 2.1840 0.8695 0.8695 1.1472 1.1472 1.1575
1.1575 0.6707 0.6707 1.0512 1.0512 0.8281 0.8281 0.9590 0.8245 0.8245
0.5243 0.5243 0.6500 0.6500 0.2595 0.2987 0.2987 0.5665 0.5336 0.5336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.32235781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65893266
PAW double counting = 82347.97291974 -81951.36483125
entropy T*S EENTRO = 0.14238085
eigenvalues EBANDS = -5185.27065785
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16832180 eV
energy without entropy = -846.31070265 energy(sigma->0) = -846.21578208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1174025E-04 (-0.1214501E-05)
number of electron 560.0000294 magnetization
augmentation part 41.6653008 magnetization
Broyden mixing:
rms(total) = 0.28096E-02 rms(broyden)= 0.28062E-02
rms(prec ) = 0.30028E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
7.0790 2.6768 2.3470 2.3470 1.6859 1.6859 1.5435 0.8695 0.8695 1.2351
1.2351 1.2490 0.9836 0.9836 0.9960 0.9960 0.6756 0.6756 0.8416 0.8416
0.6975 0.6975 0.5243 0.5243 0.6174 0.5658 0.5517 0.5517 0.2595 0.2987
0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.33778086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65850672
PAW double counting = 82347.34159782 -81950.73314783
entropy T*S EENTRO = 0.14236011
eigenvalues EBANDS = -5185.25516136
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16833354 eV
energy without entropy = -846.31069365 energy(sigma->0) = -846.21578691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3011229E-04 (-0.2431374E-05)
number of electron 560.0000294 magnetization
augmentation part 41.6656255 magnetization
Broyden mixing:
rms(total) = 0.26021E-02 rms(broyden)= 0.26007E-02
rms(prec ) = 0.27312E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2169
7.3331 2.6849 2.2966 2.2966 2.1132 2.1132 1.8605 0.8695 0.8695 1.1770
1.1770 1.0527 1.0527 0.9581 0.9581 0.6762 0.6762 0.8923 0.8923 0.7346
0.7346 0.5243 0.5243 0.7826 0.2595 0.2987 0.2987 0.6941 0.5196 0.5196
0.5318 0.5696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.39923039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65645731
PAW double counting = 82345.85150926 -81949.24202540
entropy T*S EENTRO = 0.14246434
eigenvalues EBANDS = -5185.19283063
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16836365 eV
energy without entropy = -846.31082799 energy(sigma->0) = -846.21585176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1133727E-04 (-0.5973390E-06)
number of electron 560.0000294 magnetization
augmentation part 41.6655826 magnetization
Broyden mixing:
rms(total) = 0.24745E-02 rms(broyden)= 0.24740E-02
rms(prec ) = 0.26050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
7.3580 2.5892 2.4172 2.4172 2.0974 2.0974 1.9662 0.8695 0.8695 1.1983
1.1983 0.6756 0.6756 0.9441 0.9441 1.0356 1.0356 0.8839 0.8839 0.8117
0.8117 0.5243 0.5243 0.7504 0.2987 0.2987 0.2595 0.5826 0.5688 0.6057
0.6057 0.5728 0.5728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.46130729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65688260
PAW double counting = 82345.49653562 -81948.88704916
entropy T*S EENTRO = 0.14249264
eigenvalues EBANDS = -5185.13122126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16837499 eV
energy without entropy = -846.31086763 energy(sigma->0) = -846.21587253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1152002E-06 (-0.4138080E-06)
number of electron 560.0000294 magnetization
augmentation part 41.6655826 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46073.29812088
-Hartree energ DENC = -78089.47722664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.65782943
PAW double counting = 82345.81230001 -81949.20320255
entropy T*S EENTRO = 0.14246093
eigenvalues EBANDS = -5185.11582816
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.16837510 eV
energy without entropy = -846.31083603 energy(sigma->0) = -846.21586208
--------------------------------------------------------------------------------------------------------
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 -90.0818 2 -90.0945 3 -90.1098 4 -89.8958 5 -89.9552
6 -90.0839 7 -90.2618 8 -90.0163 9 -90.0440 10 -89.7167
11 -89.8951 12 -90.2008 13 -90.0811 14 -90.0464 15 -90.2101
16 -90.0534 17 -91.0071 18 -89.8992 19 -90.1726 20 -90.0510
21 -90.2386 22 -89.9986 23 -89.9747 24 -90.4462 25 -89.9004
26 -90.3391 27 -90.0611 28 -91.0824 29 -90.6489 30 -90.4193
31 -90.3670 32 -75.4475 33 -76.0835 34 -75.9677 35 -76.0254
36 -76.4462 37 -75.9306 38 -75.9600 39 -75.5606 40 -75.9637
41 -76.0944 42 -75.9857 43 -75.6803 44 -75.9574 45 -76.1918
46 -75.9313 47 -76.5075 48 -75.4302 49 -75.9103 50 -75.9196
51 -75.8600 52 -76.4336 53 -76.0207 54 -75.9790 55 -76.0988
56 -75.9703 57 -76.1155 58 -75.9810 59 -76.1471 60 -75.9144
61 -75.8844 62 -76.3705 63 -75.4375 64 -76.2625 65 -75.9283
66 -76.6883 67 -76.4772 68 -76.1901 69 -75.9262 70 -76.3918
71 -75.9835 72 -76.1934 73 -75.9767 74 -76.3069 75 -76.0002
76 -76.5337 77 -76.0505 78 -76.1372 79 -75.4342 80 -75.8685
81 -75.9065 82 -76.3862 83 -76.4830 84 -75.9803 85 -75.9563
86 -76.7332 87 -75.9915 88 -76.2980 89 -75.9883 90 -76.2108
91 -75.9301 92 -75.9596 93 -75.9454 94 -76.1149 95 -76.2632
96 -76.2511 97 -76.1242 98 -76.2107 99 -75.7137 100 -75.7856
101 -76.0626 102 -38.9292 103 -40.6774 104 -38.9423 105 -40.6580
106 -38.9116 107 -40.7023 108 -38.9289 109 -40.7103 110 -40.2453
111 -40.1699 112 -40.4789 113 -40.0521 114 -39.8756 115 -40.1353
116 -39.7124 117 -39.6645
E-fermi : -2.2791 XC(G=0): -6.1345 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.6660 2.00000
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250 -3.1283 2.00000
251 -3.1153 2.00000
252 -3.0988 2.00000
253 -3.0601 2.00000
254 -3.0520 2.00000
255 -3.0328 2.00000
256 -2.9903 2.00001
257 -2.9730 2.00001
258 -2.9384 2.00003
259 -2.9360 2.00003
260 -2.9259 2.00005
261 -2.9162 2.00006
262 -2.8873 2.00015
263 -2.8609 2.00031
264 -2.8424 2.00050
265 -2.8285 2.00072
266 -2.7900 2.00181
267 -2.7453 2.00477
268 -2.7192 2.00794
269 -2.6979 2.01168
270 -2.6452 2.02660
271 -2.6396 2.02867
272 -2.5860 2.05220
273 -2.5274 2.07083
274 -2.5201 2.07079
275 -2.4842 2.05513
276 -2.4688 2.03783
277 -2.4365 1.97332
278 -2.4293 1.95264
279 -2.3792 1.74055
280 -2.3700 1.68786
281 2.6543 -0.00000
282 3.1273 0.00000
283 3.6222 0.00000
284 3.9771 0.00000
285 4.3834 0.00000
286 4.4058 0.00000
287 4.5085 0.00000
288 4.5698 0.00000
289 4.6227 0.00000
290 4.8166 0.00000
291 4.9538 0.00000
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293 5.1165 0.00000
294 5.2745 0.00000
295 5.3052 0.00000
296 5.3632 0.00000
297 5.4027 0.00000
298 5.4421 0.00000
299 5.5228 0.00000
300 5.5429 0.00000
301 5.5758 0.00000
302 5.6472 0.00000
303 5.7818 0.00000
304 5.8152 0.00000
305 5.8453 0.00000
306 5.9284 0.00000
307 6.0147 0.00000
308 6.0889 0.00000
309 6.1369 0.00000
310 6.2154 0.00000
311 6.2258 0.00000
312 6.2946 0.00000
313 6.3490 0.00000
314 6.3672 0.00000
315 6.4124 0.00000
316 6.4536 0.00000
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322 6.6171 0.00000
323 6.6390 0.00000
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334 7.0137 0.00000
335 7.0405 0.00000
336 7.0672 0.00000
337 7.1050 0.00000
338 7.1186 0.00000
339 7.1489 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -21.5739 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.183 26.769 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.769 37.359 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
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-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.980
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total augmentation occupancy for first ion, spin component: 1
13.353 -7.076 0.204 0.023 0.075 -0.083 -0.010 -0.033
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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 57519.97024 57488.82924-68935.68999 -8.85267 305.85124 -135.55668
Hartree 67630.09795 67271.05675-56810.98532 23.30742 305.46285 -34.26569
E(xc) -2610.79854 -2609.05607 -2610.48001 0.76979 -0.15577 -0.34639
Local ************************117855.96447 9.39608 -616.85967 127.34691
n-local -803.23656 -795.17363 -778.05608 -9.47643 -0.85778 -3.53400
augment 337.03773 331.32142 328.77381 -0.28198 0.47141 3.04852
Kinetic 10557.61932 10465.83463 10423.14912 -6.05870 5.69721 45.87117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6181679 -26.2970082 -43.7268033 8.8035096 -0.3905005 2.5638427
in kB -11.9690965 -18.9402002 -31.4938643 6.3406541 -0.2812547 1.8465863
external PRESSURE = -20.8010537 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.230E+01 0.769E+01 0.231E+03 -.243E+01 -.747E+01 -.231E+03 0.692E-01 -.278E+00 -.371E+00 0.639E-03 -.614E-03 -.231E-02
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-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.125E-03 -.276E-04 -.372E-03
-.305E+02 0.408E+02 -.275E+02 0.360E+02 -.442E+02 0.229E+02 -.546E+01 0.335E+01 0.459E+01 0.123E-03 0.694E-03 0.104E-02
0.460E+02 0.539E+02 -.952E+02 -.517E+02 -.584E+02 0.918E+02 0.579E+01 0.459E+01 0.335E+01 -.615E-03 -.504E-03 0.996E-03
0.477E+02 -.779E+02 -.145E+03 -.528E+02 0.847E+02 0.145E+03 0.506E+01 -.668E+01 0.538E+00 -.200E-03 -.464E-03 0.673E-03
-.246E+02 0.749E+02 -.161E+03 0.269E+02 -.825E+02 0.161E+03 -.233E+01 0.771E+01 -.356E+00 -.177E-03 0.111E-02 0.144E-02
0.278E+02 -.390E+01 -.197E+03 -.320E+02 0.137E+01 0.204E+03 0.424E+01 0.256E+01 -.648E+01 0.994E-03 0.227E-03 -.212E-03
-.821E+02 -.475E+02 -.153E+03 0.891E+02 0.524E+02 0.154E+03 -.682E+01 -.486E+01 -.540E+00 -.325E-02 -.239E-02 0.265E-03
-.766E+01 -.129E+02 -.190E+03 0.927E+01 0.127E+02 0.194E+03 -.209E+01 0.142E+00 -.661E+01 0.117E-03 -.511E-03 -.173E-02
0.485E+02 -.667E+02 -.197E+03 -.499E+02 0.691E+02 0.201E+03 0.201E+01 -.324E+01 -.592E+01 0.629E-03 -.117E-02 0.115E-03
-----------------------------------------------------------------------------------------------
-.940E+02 -.781E+02 0.483E+02 0.725E-12 -.298E-12 -.301E-11 0.940E+02 0.781E+02 -.483E+02 0.732E-02 0.154E-01 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.037265 0.037137 0.016946
3.59852 1.21201 7.19910 -0.068170 -0.054291 0.026872
2.96742 0.87464 14.27844 -0.134595 -0.091189 0.087680
0.93550 3.87752 3.50982 -0.020009 -0.006315 0.093557
0.86725 3.72603 10.84013 -0.004444 0.369248 -0.495403
3.38170 3.61775 5.35951 0.016084 0.012266 0.070751
3.34305 3.41082 12.59114 -0.008756 0.222120 0.102125
1.21249 6.15458 8.95201 -0.039973 -0.122128 0.107651
3.65594 6.08705 7.18763 0.012045 0.022225 0.116691
3.11591 5.81418 14.42181 -0.345518 -0.159876 -0.621956
1.06302 8.73520 3.43736 0.013427 -0.006128 0.099877
0.81718 8.54004 10.86348 0.218497 -0.113208 -0.103413
3.46113 8.49872 5.35635 -0.001164 -0.048893 0.094982
3.32882 8.19804 12.62448 -0.080340 -0.139334 -0.005611
6.04509 1.69179 9.06343 0.067184 -0.085408 -0.234285
8.42924 0.96791 7.22369 0.075161 -0.006550 -0.004940
7.90357 1.19541 14.45983 0.083509 0.040106 -0.081672
5.77098 3.59982 3.48316 0.011114 0.026261 0.080931
5.80366 4.14238 10.80307 -0.137714 0.874679 -0.236014
8.20936 3.39079 5.37960 0.034435 -0.003372 0.099044
8.12898 3.44485 12.56241 -0.165760 0.016193 -0.063032
6.11699 6.61877 9.02632 -0.048833 -0.064882 0.103333
8.49158 5.89577 7.15046 -0.003278 0.034377 0.087098
7.89591 6.39589 15.29754 0.182452 0.043916 -0.119423
5.84218 8.47711 3.46119 -0.000732 0.016263 0.089868
5.70641 9.01642 10.85556 0.462823 -0.682759 0.573727
8.30775 8.28976 5.30811 0.004673 -0.010447 0.122386
8.15222 8.32941 12.78080 -0.069666 0.112209 -0.182996
9.39344 3.78319 15.24820 -0.063622 -0.090847 -0.069877
5.27743 2.18871 15.28499 -0.110007 -0.142648 -0.160046
5.78945 4.91563 16.84106 -0.409600 0.241302 -0.115669
0.65333 0.17188 2.42458 -0.009885 -0.011495 -0.037066
0.74994 0.30361 10.27605 -0.109284 0.006490 -0.062895
2.89341 2.36961 6.29161 -0.002937 0.040616 -0.019930
2.95934 1.84506 12.95774 -0.007696 -0.057439 -0.066785
1.46045 2.64167 2.52413 0.010387 0.006389 -0.046385
1.47769 2.71859 9.72552 -0.031052 -0.088146 -0.020580
4.03057 4.79419 6.27937 0.010090 -0.110206 -0.060949
3.47244 4.29740 13.96523 -0.137254 0.027984 -0.264121
4.48867 3.03385 4.31613 0.056908 -0.022415 -0.050407
4.32554 3.67707 11.26406 -0.488392 -0.665819 1.349828
2.12600 4.26732 4.55778 -0.073979 0.018534 -0.054306
1.89543 3.96854 12.04541 -0.072833 -0.062906 -0.039522
2.56083 0.70821 8.35057 0.040033 0.000235 -0.025729
1.47577 0.70744 14.92517 0.033695 0.055166 0.024866
0.09234 1.43359 7.87808 -0.021694 0.026199 -0.033903
8.73167 2.25138 15.42108 0.032594 0.072261 0.033357
0.45069 5.09392 2.57366 0.007852 -0.001816 -0.021675
0.64666 5.15975 10.10701 -0.248069 0.110053 -0.340749
2.96019 7.25541 6.28748 -0.023362 0.083592 -0.069509
3.67380 6.72013 13.17478 -0.171197 -0.048492 -0.019105
1.57142 7.45479 2.50207 0.004459 -0.014403 -0.038321
1.35941 7.60751 9.65855 -0.037420 0.079479 0.018842
4.06550 9.69238 6.28906 0.018074 -0.063121 -0.042032
3.63937 9.20249 13.86279 0.037323 0.122216 0.003385
4.59993 7.91068 4.35144 0.058948 0.007593 -0.045915
4.24174 8.50351 11.33393 0.371010 0.209959 -0.410657
2.23129 9.13437 4.50555 -0.069680 0.021315 -0.056053
1.77866 8.43134 12.17130 0.108580 0.033954 0.130895
2.65578 5.64968 8.40041 0.027495 0.017796 -0.057216
0.23574 6.28246 7.66394 0.002262 0.040982 -0.058290
8.98525 5.26580 15.89057 0.109150 -0.205282 0.143866
5.39286 9.64919 2.45196 0.026305 -0.018155 -0.031009
5.56414 0.80571 10.34677 0.073503 -0.054788 0.262519
7.92117 1.92295 6.01240 -0.025299 0.064787 -0.027100
7.62727 1.95429 13.02700 -0.055216 -0.018289 0.065388
6.29447 2.33133 2.54012 -0.007503 -0.008093 -0.035715
6.37552 3.18754 9.61375 0.061045 -0.050035 0.199195
8.52188 4.35878 6.64657 -0.009480 -0.108590 -0.088576
8.94592 4.18321 13.73058 0.050807 0.014654 0.045092
9.45771 3.23266 4.35854 0.093596 -0.016400 -0.079295
9.17844 3.20512 11.41567 1.245501 -0.301759 -1.833934
6.93539 3.97313 4.56129 -0.069982 0.019121 -0.052846
6.84061 4.25803 12.05589 0.025296 -0.036195 0.013374
7.34988 0.97375 8.43341 -0.103056 0.030015 0.069958
6.48244 1.02384 15.28099 0.215906 -0.026736 0.120763
4.90850 1.83569 7.92020 0.043210 0.016230 0.058517
3.85139 1.45745 15.52923 -0.319654 -0.086260 0.058222
5.35614 4.78866 2.48025 0.012985 0.010490 -0.049884
5.68422 5.66589 10.26642 -0.192459 0.028657 -0.311722
8.00619 6.80270 5.89388 -0.017637 0.075584 -0.067787
8.06647 6.98768 13.75137 -0.108115 0.094264 -0.131830
6.33458 7.19421 2.52223 0.012460 0.001125 -0.034083
6.27448 8.11851 9.63065 -0.023577 0.119122 -0.052764
8.62408 9.22829 6.60010 0.002833 -0.072287 -0.061867
8.62094 9.53723 13.91089 -0.202951 0.046275 0.165978
9.55504 8.15649 4.28762 0.095414 -0.006495 -0.075248
9.08290 8.09782 11.38952 -0.893043 0.221728 1.977336
7.03777 8.88650 4.49301 -0.087565 0.048938 -0.078353
6.71691 8.84516 12.16768 0.023382 -0.050138 0.053908
7.51958 6.08489 8.43223 -0.006557 -0.014213 -0.024802
6.44650 5.70163 15.52909 -0.088674 -0.212384 0.150525
5.02470 6.66391 7.83341 -0.030286 0.015790 -0.077488
3.95512 5.95349 15.80128 -0.548630 0.896667 1.466904
5.34206 3.41754 16.31510 0.190012 0.212872 0.343305
5.28153 2.66407 13.70724 -0.085663 0.235136 -0.179286
8.08954 7.60330 16.37571 0.264394 0.276128 0.321084
1.17709 3.56897 15.75948 -0.060557 0.031950 0.014511
1.57303 6.31938 14.64517 0.138349 -0.017108 -0.010409
6.96963 4.53767 17.94317 0.406686 -0.195959 0.083211
4.76524 5.74777 17.90523 0.849973 -0.310376 2.047485
0.96103 1.11568 2.52083 -0.000614 -0.004748 0.006464
1.90207 2.92574 1.70741 0.006134 -0.011987 0.021780
0.89076 5.98822 2.57460 -0.001492 -0.010712 0.011885
2.00258 7.70348 1.66802 0.000499 -0.009461 0.037351
5.72800 0.84158 2.53904 0.001198 -0.015231 -0.011493
6.67070 2.59686 1.68494 0.001084 -0.005737 0.025615
5.73064 5.71084 2.54542 0.005532 -0.008545 0.009047
6.72419 7.44694 1.66909 0.007711 -0.012910 0.033014
5.97344 2.23426 13.15936 0.046758 -0.041420 0.011712
0.79125 0.15398 14.49771 0.046645 0.024786 -0.005977
7.49504 8.36220 16.28702 -0.080314 0.161291 0.038600
1.43897 2.62270 15.78932 -0.042766 0.092359 -0.015623
1.08810 5.99607 15.42793 0.012249 0.033191 -0.046276
7.74407 5.11717 17.98795 0.169572 0.050192 -0.033722
5.09710 5.71214 18.87155 -0.483333 -0.068179 -2.002869
3.63152 6.43754 16.63777 0.559302 -0.897468 -1.534909
-----------------------------------------------------------------------------------
total drift: 0.023608 0.007991 0.043348
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.1683751015 eV
energy without entropy= -846.3108360343 energy(sigma->0) = -846.21586208
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.986 0.503 2.119
4 0.627 0.982 0.504 2.113
5 0.623 0.993 0.527 2.142
6 0.619 0.975 0.509 2.103
7 0.605 0.923 0.468 1.997
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.989 0.504 2.123
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.519 2.123
13 0.619 0.974 0.508 2.102
14 0.627 0.997 0.526 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.944 0.469 2.031
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.128
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.232
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.621 0.949 0.474 2.043
25 0.629 0.982 0.501 2.112
26 0.615 0.965 0.501 2.081
27 0.617 0.980 0.518 2.116
28 0.598 0.883 0.425 1.905
29 0.622 0.953 0.471 2.046
30 0.624 0.975 0.498 2.098
31 0.607 0.912 0.445 1.964
32 1.238 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.975 0.006 4.218
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.995 0.006 4.238
40 1.235 2.990 0.006 4.230
41 1.235 2.976 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.238 2.999 0.006 4.242
44 1.235 2.992 0.006 4.232
45 1.238 2.970 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.236 2.960 0.006 4.201
48 1.238 2.973 0.009 4.220
49 1.233 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.988 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.233 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.233 2.996 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.955 0.006 4.201
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.989 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.230
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.261
73 1.233 2.995 0.005 4.233
74 1.237 2.997 0.006 4.241
75 1.231 3.006 0.005 4.242
76 1.240 2.951 0.006 4.198
77 1.231 3.006 0.005 4.241
78 1.242 2.978 0.007 4.227
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.236
82 1.228 2.965 0.004 4.197
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.234 2.943 0.005 4.181
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.199
89 1.233 2.994 0.005 4.232
90 1.229 2.978 0.004 4.211
91 1.231 3.009 0.005 4.245
92 1.240 2.973 0.006 4.219
93 1.230 3.008 0.005 4.243
94 1.241 2.971 0.009 4.220
95 1.227 2.999 0.004 4.231
96 1.245 2.984 0.010 4.239
97 1.243 2.964 0.011 4.218
98 1.245 2.955 0.011 4.211
99 1.243 2.961 0.010 4.214
100 1.245 2.955 0.011 4.210
101 1.250 2.911 0.010 4.171
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.153
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 0.157
115 0.154 0.006 0.000 0.160
116 0.141 0.004 0.000 0.146
117 0.135 0.005 0.000 0.140
--------------------------------------------------
tot 108.09 239.23 16.08 363.40
total amount of memory used by VASP MPI-rank0 426136. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12070. 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): 1103.351
User time (sec): 872.336
System time (sec): 231.015
Elapsed time (sec): 1104.335
Maximum memory used (kb): 955808.
Average memory used (kb): N/A
Minor page faults: 388446
Major page faults: 0
Voluntary context switches: 29008