./iterations/neb0_image07_iter54_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 14:17:52
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.303 0.090 0.610- 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 1.59 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.66
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 0.317 0.595 0.614- 39 1.62 51 1.63 99 1.63 94 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 0.341 0.842 0.539- 57 1.61 51 1.61 59 1.63 55 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 0.810 0.124 0.618- 66 1.64 76 1.65 47 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.812 0.659 0.654- 92 1.63 97 1.64 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.595 0.504 0.719- 95 1.64 92 1.66 100 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 0.303 0.188 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.354 0.440 0.595- 10 1.62 7 1.63
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.66
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.59 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.150 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.897 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.374 0.689 0.561- 14 1.61 10 1.63
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.945 0.592- 3 1.62 14 1.63
56 0.472 0.812 0.186- 13 1.63 25 1.63
57 0.435 0.873 0.484- 14 1.61 26 1.62
58 0.229 0.937 0.192- 13 1.62 11 1.63
59 0.182 0.866 0.520- 12 1.63 14 1.63
60 0.273 0.580 0.359- 8 1.63 9 1.63
61 0.024 0.645 0.327- 23 1.62 8 1.62
62 0.921 0.540 0.679- 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 0.781 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 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.109 0.653- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.151 0.663- 30 1.63 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 0.825 0.718 0.587- 28 1.66 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.881 0.978 0.595- 17 1.66 28 1.72
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.70
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.663 0.587 0.664- 24 1.63 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.609 0.673- 117 0.96 10 1.64
95 0.548 0.351 0.697- 30 1.61 31 1.64
96 0.541 0.276 0.585- 110 0.98 30 1.65
97 0.834 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.368 0.673- 113 0.98 29 1.62
99 0.161 0.649 0.625- 114 0.98 10 1.63
100 0.719 0.466 0.765- 115 0.97 31 1.66
101 0.488 0.586 0.765- 116 0.96 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 0.612 0.229 0.562- 96 0.98
111 0.081 0.016 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.659- 99 0.98
115 0.797 0.528 0.767- 100 0.97
116 0.526 0.585 0.803- 101 0.96
117 0.373 0.654 0.707- 94 0.96
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303229390 0.089735890 0.609519050
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342339880 0.349057470 0.536627510
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.317217070 0.595221360 0.613883290
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341321900 0.841510140 0.538680120
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.810076460 0.123979010 0.617570790
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833651900 0.353828240 0.536045040
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.812296350 0.659136470 0.653912610
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835524270 0.855826720 0.545510320
0.963128060 0.388503670 0.650742480
0.539152430 0.225997270 0.652310880
0.594953560 0.503821440 0.718900980
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303163840 0.188478370 0.552755270
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.353695360 0.440278650 0.594509260
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193638840 0.406791460 0.513991740
0.262802610 0.072679470 0.356440280
0.150428840 0.073226200 0.637471280
0.009476160 0.147120430 0.336272340
0.896887440 0.231021640 0.658475730
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.374168040 0.689078970 0.561245730
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374289480 0.945410780 0.591507120
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182098930 0.866212430 0.519862050
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921431130 0.539741240 0.678989580
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781421790 0.201163980 0.556297520
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918227240 0.429165370 0.585937100
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701841070 0.437209500 0.514530360
0.754273190 0.099930330 0.359976310
0.665087720 0.109290270 0.653365040
0.503729170 0.188385610 0.338070050
0.392525220 0.150769680 0.663039830
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825046230 0.718199500 0.587283320
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.880627580 0.978436080 0.594776350
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688278100 0.907571050 0.519265110
0.771688900 0.624455430 0.359925960
0.663280480 0.586922700 0.664206740
0.515654500 0.683876040 0.334365410
0.405811060 0.608729210 0.673361750
0.548423150 0.350635410 0.697440590
0.541373530 0.276476840 0.585101120
0.834268220 0.784059880 0.699798430
0.119819510 0.367882750 0.672706320
0.160926880 0.649455800 0.625076060
0.719022810 0.465717400 0.765090910
0.488281610 0.585652560 0.765438680
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
0.611803430 0.229412500 0.562280700
0.081265230 0.015826350 0.618808730
0.769822570 0.859723310 0.695978380
0.147288870 0.271047400 0.673920400
0.111570890 0.615554270 0.658562520
0.796651580 0.527563290 0.766875490
0.526077710 0.584570310 0.803409520
0.373494300 0.654277540 0.707337360
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
0.30322939 0.08973589 0.60951905
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34233988 0.34905747 0.53662751
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31721707 0.59522136 0.61388329
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34132190 0.84151014 0.53868012
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81007646 0.12397901 0.61757079
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83365190 0.35382824 0.53604504
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81229635 0.65913647 0.65391261
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83552427 0.85582672 0.54551032
0.96312806 0.38850367 0.65074248
0.53915243 0.22599727 0.65231088
0.59495356 0.50382144 0.71890098
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30316384 0.18847837 0.55275527
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35369536 0.44027865 0.59450926
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19363884 0.40679146 0.51399174
0.26280261 0.07267947 0.35644028
0.15042884 0.07322620 0.63747128
0.00947616 0.14712043 0.33627234
0.89688744 0.23102164 0.65847573
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37416804 0.68907897 0.56124573
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37428948 0.94541078 0.59150712
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18209893 0.86621243 0.51986205
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92143113 0.53974124 0.67898958
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78142179 0.20116398 0.55629752
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91822724 0.42916537 0.58593710
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70184107 0.43720950 0.51453036
0.75427319 0.09993033 0.35997631
0.66508772 0.10929027 0.65336504
0.50372917 0.18838561 0.33807005
0.39252522 0.15076968 0.66303983
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82504623 0.71819950 0.58728332
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88062758 0.97843608 0.59477635
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68827810 0.90757105 0.51926511
0.77168890 0.62445543 0.35992596
0.66328048 0.58692270 0.66420674
0.51565450 0.68387604 0.33436541
0.40581106 0.60872921 0.67336175
0.54842315 0.35063541 0.69744059
0.54137353 0.27647684 0.58510112
0.83426822 0.78405988 0.69979843
0.11981951 0.36788275 0.67270632
0.16092688 0.64945580 0.62507606
0.71902281 0.46571740 0.76509091
0.48828161 0.58565256 0.76543868
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
0.61180343 0.22941250 0.56228070
0.08126523 0.01582635 0.61880873
0.76982257 0.85972331 0.69597838
0.14728887 0.27104740 0.67392040
0.11157089 0.61555427 0.65856252
0.79665158 0.52756329 0.76687549
0.52607771 0.58457031 0.80340952
0.37349430 0.65427754 0.70733736
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95476421 0.87441523 14.27961726
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33586934 3.40132769 12.57193758
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09106464 5.80002740 14.38186128
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32594982 8.19994409 12.62002547
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.89364425 1.20809115 14.46825085
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12337088 3.44781560 12.55829166
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.91527557 6.42283669 15.31965538
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14161585 8.33944942 12.78004121
9.38502802 3.78570408 15.24538658
5.25367381 2.20218972 15.28213056
5.79741787 4.90939733 16.84218211
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95412547 1.83659355 12.94977358
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.44652077 4.29021605 13.92797270
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88687882 3.96390616 12.04163401
2.56083273 0.70821201 8.35056882
1.46582675 0.71353953 14.93447316
0.09233874 1.43358855 7.87808077
8.73955822 2.25114879 15.42655869
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.64601312 6.71460599 13.14868536
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64719647 9.21238517 13.85763953
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77443025 8.44065111 12.17916175
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97871979 5.25941136 15.90715060
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61442398 1.96020619 13.03276028
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94750006 4.18192470 13.72714688
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83896398 4.26030928 12.05425262
7.34987933 0.97375311 8.43340980
6.48082757 1.06495936 15.30682708
4.90849823 1.83568967 7.92019695
3.82489135 1.46914801 15.53348496
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.03951448 6.99836575 13.75868569
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58111694 9.53419426 13.93423000
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70680206 8.84366273 12.16517683
7.51958358 6.08489354 8.43223021
6.46321725 5.71916260 15.56082296
5.02470246 6.66390697 7.83340583
3.95435283 5.93165222 15.77530360
5.34401067 3.41670364 16.33941496
5.27531692 2.69407880 13.70756181
8.12937650 7.64013037 16.39465368
1.16755965 3.58476724 15.75994840
1.56812302 6.32850514 14.64408191
7.00638835 4.53809938 17.92430501
4.75797226 5.70678595 17.93245245
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
5.96160840 2.23546881 13.17293231
0.79187441 0.15421702 14.49725291
7.50139747 8.37741904 16.30515877
1.43522988 2.64117260 15.78839148
1.08718245 5.99815778 15.42859198
7.76282792 5.14074552 17.96611358
5.12626955 5.69624016 18.82202114
3.63944798 6.37548972 16.57127332
--------------------------------------------------------------------------------------------------------
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 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4238299E+04 (-0.2386422E+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 = 46037.34638740
-Hartree energ DENC = -76142.45343821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12385975
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02308634
eigenvalues EBANDS = -1929.75449711
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4238.29914189 eV
energy without entropy = 4238.32222824 energy(sigma->0) = 4238.30683734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.4665401E+04 (-0.4567523E+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 = 46037.34638740
-Hartree energ DENC = -76142.45343821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12385975
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01376228
eigenvalues EBANDS = -6595.19246341
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.10197578 eV
energy without entropy = -427.11573806 energy(sigma->0) = -427.10656321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5155930E+03 (-0.5133608E+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 = 46037.34638740
-Hartree energ DENC = -76142.45343821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12385975
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.13964098
eigenvalues EBANDS = -7110.91129635
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.69493003 eV
energy without entropy = -942.83457100 energy(sigma->0) = -942.74147702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1233094E+02 (-0.1228409E+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 = 46037.34638740
-Hartree energ DENC = -76142.45343821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12385975
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14866641
eigenvalues EBANDS = -7123.25126138
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.02586962 eV
energy without entropy = -955.17453603 energy(sigma->0) = -955.07542509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4052441E+00 (-0.4046870E+00)
number of electron 560.0000338 magnetization
augmentation part 51.9003962 magnetization
Broyden mixing:
rms(total) = 0.81248E+01 rms(broyden)= 0.81192E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -76142.45343821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.12385975
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.14681597
eigenvalues EBANDS = -7123.65465499
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.43111368 eV
energy without entropy = -955.57792965 energy(sigma->0) = -955.48005233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.1079917E+03 (-0.4708897E+02)
number of electron 560.0000292 magnetization
augmentation part 42.2655500 magnetization
Broyden mixing:
rms(total) = 0.37628E+01 rms(broyden)= 0.37605E+01
rms(prec ) = 0.37968E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1326
1.1326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77468.37498211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96988374
PAW double counting = 45883.96829823 -45487.34652049
entropy T*S EENTRO = 0.09008012
eigenvalues EBANDS = -5749.80976168
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.43944379 eV
energy without entropy = -847.52952391 energy(sigma->0) = -847.46947050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.6494217E+00 (-0.1485355E+01)
number of electron 560.0000287 magnetization
augmentation part 41.5759177 magnetization
Broyden mixing:
rms(total) = 0.14797E+01 rms(broyden)= 0.14794E+01
rms(prec ) = 0.15085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
1.2334 1.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77685.61164638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.13296747
PAW double counting = 65449.91903873 -65052.99252344
entropy T*S EENTRO = 0.10218069
eigenvalues EBANDS = -5543.40359759
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.79002214 eV
energy without entropy = -846.89220282 energy(sigma->0) = -846.82408237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.3105251E+00 (-0.1285575E+00)
number of electron 560.0000291 magnetization
augmentation part 41.7608884 magnetization
Broyden mixing:
rms(total) = 0.59418E+00 rms(broyden)= 0.59408E+00
rms(prec ) = 0.61339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5152
1.0819 1.0819 2.3820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77792.74237802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.24023126
PAW double counting = 75971.91294871 -75574.99200779
entropy T*S EENTRO = 0.07041953
eigenvalues EBANDS = -5440.03226913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47949705 eV
energy without entropy = -846.54991658 energy(sigma->0) = -846.50297023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.8625185E-01 (-0.5237704E-01)
number of electron 560.0000291 magnetization
augmentation part 41.7471364 magnetization
Broyden mixing:
rms(total) = 0.17191E+00 rms(broyden)= 0.17150E+00
rms(prec ) = 0.19288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
2.5332 1.1260 1.1260 0.6537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77910.85328369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.31285301
PAW double counting = 82965.64141587 -82569.19999570
entropy T*S EENTRO = 0.08357143
eigenvalues EBANDS = -5326.44136451
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39324520 eV
energy without entropy = -846.47681663 energy(sigma->0) = -846.42110234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) :-0.6327195E-02 (-0.1421628E-01)
number of electron 560.0000288 magnetization
augmentation part 41.7049193 magnetization
Broyden mixing:
rms(total) = 0.12471E+00 rms(broyden)= 0.12414E+00
rms(prec ) = 0.13669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2191
2.5358 1.1710 1.1710 0.7640 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77944.71260376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.35064449
PAW double counting = 83471.73106701 -83075.37889898
entropy T*S EENTRO = 0.08346299
eigenvalues EBANDS = -5293.53680254
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.39957239 eV
energy without entropy = -846.48303539 energy(sigma->0) = -846.42739339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.2531615E-01 (-0.4278249E-02)
number of electron 560.0000288 magnetization
augmentation part 41.6853446 magnetization
Broyden mixing:
rms(total) = 0.10973E+00 rms(broyden)= 0.10962E+00
rms(prec ) = 0.12453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1915
2.5541 1.4237 1.0646 0.8684 0.6190 0.6190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77955.00437586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.57362552
PAW double counting = 83197.56667699 -82801.19598467
entropy T*S EENTRO = 0.10626293
eigenvalues EBANDS = -5283.48401954
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37425624 eV
energy without entropy = -846.48051917 energy(sigma->0) = -846.40967722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) : 0.1344886E-01 (-0.1196262E-01)
number of electron 560.0000288 magnetization
augmentation part 41.6807228 magnetization
Broyden mixing:
rms(total) = 0.10507E+00 rms(broyden)= 0.10438E+00
rms(prec ) = 0.12229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1417
2.5916 1.5716 1.0412 0.9406 0.9406 0.4529 0.4529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77967.21211280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.71492256
PAW double counting = 82922.46366759 -82526.04557686
entropy T*S EENTRO = 0.10609589
eigenvalues EBANDS = -5271.45136215
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.36080738 eV
energy without entropy = -846.46690327 energy(sigma->0) = -846.39617268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.1031778E-01 (-0.6970989E-02)
number of electron 560.0000290 magnetization
augmentation part 41.6859031 magnetization
Broyden mixing:
rms(total) = 0.49214E-01 rms(broyden)= 0.48628E-01
rms(prec ) = 0.61691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.5879 2.1952 1.0154 1.0154 0.7608 0.5384 0.5384 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77975.88595984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.78162550
PAW double counting = 82769.80717313 -82373.33988887
entropy T*S EENTRO = 0.11648774
eigenvalues EBANDS = -5262.89348565
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35048960 eV
energy without entropy = -846.46697733 energy(sigma->0) = -846.38931884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3489
total energy-change (2. order) : 0.2272226E-02 (-0.1842313E-02)
number of electron 560.0000288 magnetization
augmentation part 41.6844591 magnetization
Broyden mixing:
rms(total) = 0.48608E-01 rms(broyden)= 0.48367E-01
rms(prec ) = 0.58848E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1237
2.4884 2.4884 1.0332 1.0332 0.8631 0.8631 0.5265 0.5265 0.2909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77989.17558270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86946633
PAW double counting = 82491.03735195 -82094.52607036
entropy T*S EENTRO = 0.12265848
eigenvalues EBANDS = -5249.73959947
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34821737 eV
energy without entropy = -846.47087585 energy(sigma->0) = -846.38910353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3417
total energy-change (2. order) : 0.2165110E-02 (-0.1489910E-02)
number of electron 560.0000288 magnetization
augmentation part 41.6816777 magnetization
Broyden mixing:
rms(total) = 0.38420E-01 rms(broyden)= 0.38095E-01
rms(prec ) = 0.46406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0783
2.4970 2.4970 1.0343 1.0343 0.9857 0.9857 0.5197 0.5197 0.3550 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -77998.77113258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92044343
PAW double counting = 82391.48115066 -81994.95155053
entropy T*S EENTRO = 0.13089317
eigenvalues EBANDS = -5240.21941481
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34605226 eV
energy without entropy = -846.47694543 energy(sigma->0) = -846.38968332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) :-0.6780913E-03 (-0.1827990E-02)
number of electron 560.0000288 magnetization
augmentation part 41.6838836 magnetization
Broyden mixing:
rms(total) = 0.54102E-01 rms(broyden)= 0.53774E-01
rms(prec ) = 0.64279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0848
2.7443 2.5254 1.1196 1.1196 0.9588 0.9588 0.8283 0.5201 0.5201 0.3412
0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78002.23428481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92341958
PAW double counting = 82380.32834936 -81983.78966660
entropy T*S EENTRO = 0.12905248
eigenvalues EBANDS = -5236.76715876
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34673035 eV
energy without entropy = -846.47578283 energy(sigma->0) = -846.38974785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.1247534E-02 (-0.4489604E-03)
number of electron 560.0000289 magnetization
augmentation part 41.6874053 magnetization
Broyden mixing:
rms(total) = 0.33615E-01 rms(broyden)= 0.33590E-01
rms(prec ) = 0.40285E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1166
2.8842 2.5715 1.6151 0.9843 0.9843 1.0408 1.0130 0.6054 0.5257 0.5257
0.3245 0.3245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78011.73653706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94794300
PAW double counting = 82348.72054030 -81952.16103620
entropy T*S EENTRO = 0.13438886
eigenvalues EBANDS = -5227.31434011
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34548282 eV
energy without entropy = -846.47987168 energy(sigma->0) = -846.39027910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3561
total energy-change (2. order) :-0.2158907E-02 (-0.9502664E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6867800 magnetization
Broyden mixing:
rms(total) = 0.24700E-01 rms(broyden)= 0.24292E-01
rms(prec ) = 0.29663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
3.1010 2.5046 2.0381 1.1060 1.1060 1.0473 1.0473 0.6502 0.6502 0.5046
0.5046 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78021.24806615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98086759
PAW double counting = 82359.29170234 -81962.72907792
entropy T*S EENTRO = 0.14057259
eigenvalues EBANDS = -5217.84719858
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.34764172 eV
energy without entropy = -846.48821432 energy(sigma->0) = -846.39449926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2510045E-02 (-0.1505159E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6853931 magnetization
Broyden mixing:
rms(total) = 0.17512E-01 rms(broyden)= 0.17499E-01
rms(prec ) = 0.20723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
3.3463 2.4207 2.4207 1.1907 1.1907 1.0430 1.0430 0.7057 0.7057 0.6561
0.5139 0.5139 0.3260 0.3260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78027.06141904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.00520825
PAW double counting = 82384.07278328 -81987.51147642
entropy T*S EENTRO = 0.14200914
eigenvalues EBANDS = -5212.06081538
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35015177 eV
energy without entropy = -846.49216091 energy(sigma->0) = -846.39748815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2150108E-02 (-0.1387217E-03)
number of electron 560.0000288 magnetization
augmentation part 41.6845487 magnetization
Broyden mixing:
rms(total) = 0.63795E-02 rms(broyden)= 0.62823E-02
rms(prec ) = 0.79596E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
3.7985 2.6285 2.3300 1.2204 1.2204 1.0292 1.0292 0.8879 0.7586 0.7586
0.6983 0.5118 0.5118 0.3255 0.3255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78031.56607514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.01995329
PAW double counting = 82401.26815161 -82004.70644058
entropy T*S EENTRO = 0.14236445
eigenvalues EBANDS = -5207.57381388
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35230188 eV
energy without entropy = -846.49466632 energy(sigma->0) = -846.39975669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) :-0.1855805E-02 (-0.8161674E-04)
number of electron 560.0000288 magnetization
augmentation part 41.6844492 magnetization
Broyden mixing:
rms(total) = 0.14998E-01 rms(broyden)= 0.14916E-01
rms(prec ) = 0.17662E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2556
4.4549 2.6105 2.3612 1.2989 1.2989 1.1669 1.0753 1.0753 0.9646 0.7363
0.7363 0.6313 0.5137 0.5137 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78034.46098668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.02587630
PAW double counting = 82403.61792946 -82007.05624839
entropy T*S EENTRO = 0.14219650
eigenvalues EBANDS = -5204.68648326
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35415768 eV
energy without entropy = -846.49635418 energy(sigma->0) = -846.40155652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.1370708E-02 (-0.3270241E-04)
number of electron 560.0000288 magnetization
augmentation part 41.6840943 magnetization
Broyden mixing:
rms(total) = 0.53713E-02 rms(broyden)= 0.53317E-02
rms(prec ) = 0.62345E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
4.7820 2.6568 2.0511 2.0511 1.1385 1.1385 1.0750 1.0750 0.9098 0.9098
0.6981 0.6981 0.5134 0.5134 0.6295 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78037.25013621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03399215
PAW double counting = 82406.67117378 -82010.11033523
entropy T*S EENTRO = 0.14253423
eigenvalues EBANDS = -5201.90631550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35552839 eV
energy without entropy = -846.49806262 energy(sigma->0) = -846.40303980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.6012850E-03 (-0.9272474E-05)
number of electron 560.0000288 magnetization
augmentation part 41.6838303 magnetization
Broyden mixing:
rms(total) = 0.52357E-02 rms(broyden)= 0.52296E-02
rms(prec ) = 0.62766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
5.3611 2.7036 2.4540 1.5379 1.5379 1.1657 1.1657 1.0568 1.0568 0.8089
0.8089 0.8182 0.5138 0.5138 0.6471 0.6471 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78038.23971628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03633049
PAW double counting = 82406.50437724 -82009.94395576
entropy T*S EENTRO = 0.14262722
eigenvalues EBANDS = -5200.91935097
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35612968 eV
energy without entropy = -846.49875689 energy(sigma->0) = -846.40367208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) :-0.5773980E-03 (-0.1159998E-04)
number of electron 560.0000288 magnetization
augmentation part 41.6839528 magnetization
Broyden mixing:
rms(total) = 0.13282E-02 rms(broyden)= 0.12503E-02
rms(prec ) = 0.16213E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
6.4226 2.8873 2.4684 2.0654 1.3318 1.3318 1.1240 1.1240 1.0482 1.0482
0.8142 0.8142 0.5138 0.5138 0.7125 0.6427 0.6427 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78039.19901600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03522902
PAW double counting = 82410.92686103 -82014.36663974
entropy T*S EENTRO = 0.14288654
eigenvalues EBANDS = -5199.95958631
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35670707 eV
energy without entropy = -846.49959361 energy(sigma->0) = -846.40433592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.4515055E-03 (-0.3210981E-05)
number of electron 560.0000288 magnetization
augmentation part 41.6839874 magnetization
Broyden mixing:
rms(total) = 0.15997E-02 rms(broyden)= 0.15967E-02
rms(prec ) = 0.19577E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
6.9619 2.9583 2.5639 1.8180 1.8180 1.1266 1.1266 1.1226 1.1226 1.0382
1.0382 0.7824 0.7824 0.5138 0.5138 0.7690 0.6230 0.6230 0.3256 0.3256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78039.90093159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03498974
PAW double counting = 82410.99475236 -82014.43503099
entropy T*S EENTRO = 0.14271012
eigenvalues EBANDS = -5199.25720661
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35715858 eV
energy without entropy = -846.49986870 energy(sigma->0) = -846.40472862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1145863E-03 (-0.1790448E-05)
number of electron 560.0000288 magnetization
augmentation part 41.6840167 magnetization
Broyden mixing:
rms(total) = 0.80868E-03 rms(broyden)= 0.79078E-03
rms(prec ) = 0.94960E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
7.2394 3.1810 2.5937 2.0705 2.0705 1.1457 1.1457 1.1926 1.1926 1.0824
1.0824 0.8060 0.8060 0.5137 0.5137 0.7298 0.7298 0.3256 0.3256 0.6141
0.6141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78040.16461170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03578310
PAW double counting = 82410.85551685 -82014.29585314
entropy T*S EENTRO = 0.14273634
eigenvalues EBANDS = -5198.99440300
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35727316 eV
energy without entropy = -846.50000950 energy(sigma->0) = -846.40485194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.8175887E-04 (-0.8304562E-06)
number of electron 560.0000288 magnetization
augmentation part 41.6840116 magnetization
Broyden mixing:
rms(total) = 0.11251E-02 rms(broyden)= 0.11231E-02
rms(prec ) = 0.13136E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4583
7.7810 3.4014 2.5609 2.2105 2.2105 1.2901 1.2901 1.0753 1.0753 1.0741
1.0741 0.9234 0.9234 0.7757 0.7757 0.5137 0.5137 0.3256 0.3256 0.6851
0.6386 0.6386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78040.22643654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03568492
PAW double counting = 82410.77536806 -82014.21566103
entropy T*S EENTRO = 0.14270864
eigenvalues EBANDS = -5198.93257737
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35735492 eV
energy without entropy = -846.50006357 energy(sigma->0) = -846.40492447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2676037E-04 (-0.3590508E-06)
number of electron 560.0000288 magnetization
augmentation part 41.6840137 magnetization
Broyden mixing:
rms(total) = 0.84267E-03 rms(broyden)= 0.84247E-03
rms(prec ) = 0.97145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4565
7.7802 3.4543 2.5846 2.3755 2.3755 1.3460 1.3460 1.0933 1.0933 1.0775
1.0775 0.9918 0.9918 0.7929 0.7929 0.5137 0.5137 0.3256 0.3256 0.7096
0.7096 0.6143 0.6143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78040.25659932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03566674
PAW double counting = 82410.49679629 -82013.93692444
entropy T*S EENTRO = 0.14266542
eigenvalues EBANDS = -5198.90254476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35738168 eV
energy without entropy = -846.50004710 energy(sigma->0) = -846.40493682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.9708718E-05 (-0.3589934E-06)
number of electron 560.0000288 magnetization
augmentation part 41.6840137 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46037.34638740
-Hartree energ DENC = -78040.23782460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1822.03574347
PAW double counting = 82410.57685891 -82014.01691799
entropy T*S EENTRO = 0.14261686
eigenvalues EBANDS = -5198.92142644
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35739139 eV
energy without entropy = -846.50000825 energy(sigma->0) = -846.40493035
--------------------------------------------------------------------------------------------------------
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 -90.1082 2 -90.1237 3 -90.1312 4 -89.9144 5 -89.9452
6 -90.1081 7 -90.2414 8 -90.0429 9 -90.0711 10 -89.7716
11 -89.9142 12 -90.2473 13 -90.1060 14 -90.0803 15 -90.2445
16 -90.0806 17 -90.9973 18 -89.9178 19 -90.2203 20 -90.0724
21 -90.2729 22 -90.0296 23 -89.9973 24 -90.5044 25 -89.9191
26 -90.3625 27 -90.0841 28 -91.1428 29 -90.6112 30 -90.4465
31 -90.2970 32 -75.4670 33 -76.1156 34 -75.9944 35 -76.0123
36 -76.4594 37 -75.9474 38 -75.9856 39 -75.6164 40 -75.9856
41 -76.1575 42 -76.0058 43 -75.7010 44 -75.9873 45 -76.2291
46 -75.9578 47 -76.4942 48 -75.4488 49 -75.9232 50 -75.9468
51 -75.9493 52 -76.4463 53 -76.0655 54 -76.0063 55 -76.1121
56 -75.9925 57 -76.1465 58 -76.0021 59 -76.1838 60 -75.9400
61 -75.9021 62 -76.3594 63 -75.4555 64 -76.2970 65 -75.9518
66 -76.7227 67 -76.4907 68 -76.2299 69 -75.9443 70 -76.4067
71 -76.0025 72 -76.2054 73 -75.9964 74 -76.3642 75 -76.0331
76 -76.5115 77 -76.0832 78 -76.1863 79 -75.4522 80 -75.9049
81 -75.9288 82 -76.3836 83 -76.4961 84 -76.0133 85 -75.9803
86 -76.7520 87 -76.0124 88 -76.3527 89 -76.0087 90 -76.2894
91 -75.9547 92 -75.9184 93 -75.9743 94 -76.0458 95 -76.2455
96 -76.2955 97 -76.1753 98 -76.1788 99 -75.7844 100 -75.7737
101 -75.9775 102 -38.9459 103 -40.6882 104 -38.9592 105 -40.6681
106 -38.9277 107 -40.7130 108 -38.9452 109 -40.7206 110 -40.2684
111 -40.2072 112 -40.4636 113 -40.0427 114 -39.9114 115 -40.1097
116 -40.2709 117 -40.1576
E-fermi : -2.2998 XC(G=0): -6.1310 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2155 2.00000
2 -21.6975 2.00000
3 -21.6487 2.00000
4 -21.5368 2.00000
5 -21.5089 2.00000
6 -21.4060 2.00000
7 -21.3885 2.00000
8 -21.3411 2.00000
9 -21.3078 2.00000
10 -21.2870 2.00000
11 -21.2743 2.00000
12 -21.2560 2.00000
13 -21.2058 2.00000
14 -21.0997 2.00000
15 -21.0929 2.00000
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19 -20.8651 2.00000
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23 -20.7424 2.00000
24 -20.7106 2.00000
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28 -20.4329 2.00000
29 -20.3623 2.00000
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56 -19.6694 2.00000
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93 -9.0518 2.00000
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100 -8.6434 2.00000
101 -8.5732 2.00000
102 -8.5134 2.00000
103 -8.4641 2.00000
104 -8.3295 2.00000
105 -8.3037 2.00000
106 -8.2622 2.00000
107 -8.1574 2.00000
108 -8.1223 2.00000
109 -8.0248 2.00000
110 -8.0186 2.00000
111 -8.0082 2.00000
112 -7.9794 2.00000
113 -7.9196 2.00000
114 -7.9036 2.00000
115 -7.8735 2.00000
116 -7.8395 2.00000
117 -7.8180 2.00000
118 -7.8003 2.00000
119 -7.7723 2.00000
120 -7.7301 2.00000
121 -7.7043 2.00000
122 -7.6716 2.00000
123 -7.6598 2.00000
124 -7.6117 2.00000
125 -7.5912 2.00000
126 -7.5449 2.00000
127 -7.5267 2.00000
128 -7.4888 2.00000
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130 -7.4644 2.00000
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132 -7.3904 2.00000
133 -7.3425 2.00000
134 -7.3368 2.00000
135 -7.3218 2.00000
136 -7.2561 2.00000
137 -7.1976 2.00000
138 -7.1805 2.00000
139 -7.0102 2.00000
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146 -5.6950 2.00000
147 -5.6526 2.00000
148 -5.5904 2.00000
149 -5.5311 2.00000
150 -5.4996 2.00000
151 -5.4497 2.00000
152 -5.4216 2.00000
153 -5.3864 2.00000
154 -5.3510 2.00000
155 -5.3314 2.00000
156 -5.2964 2.00000
157 -5.2868 2.00000
158 -5.2754 2.00000
159 -5.2453 2.00000
160 -5.2349 2.00000
161 -5.2288 2.00000
162 -5.1869 2.00000
163 -5.1547 2.00000
164 -5.1294 2.00000
165 -5.1113 2.00000
166 -5.1034 2.00000
167 -5.0741 2.00000
168 -5.0071 2.00000
169 -4.9938 2.00000
170 -4.9607 2.00000
171 -4.9233 2.00000
172 -4.9157 2.00000
173 -4.8880 2.00000
174 -4.8511 2.00000
175 -4.8304 2.00000
176 -4.8253 2.00000
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178 -4.7640 2.00000
179 -4.7163 2.00000
180 -4.7007 2.00000
181 -4.6828 2.00000
182 -4.6561 2.00000
183 -4.6481 2.00000
184 -4.6225 2.00000
185 -4.5899 2.00000
186 -4.5671 2.00000
187 -4.5616 2.00000
188 -4.5433 2.00000
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190 -4.5222 2.00000
191 -4.4984 2.00000
192 -4.4608 2.00000
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194 -4.4175 2.00000
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196 -4.3916 2.00000
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203 -4.1948 2.00000
204 -4.1700 2.00000
205 -4.1505 2.00000
206 -4.1457 2.00000
207 -4.1135 2.00000
208 -4.0914 2.00000
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210 -4.0594 2.00000
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212 -4.0319 2.00000
213 -3.9853 2.00000
214 -3.9406 2.00000
215 -3.9101 2.00000
216 -3.8793 2.00000
217 -3.8683 2.00000
218 -3.8079 2.00000
219 -3.7976 2.00000
220 -3.7804 2.00000
221 -3.7667 2.00000
222 -3.7574 2.00000
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224 -3.6951 2.00000
225 -3.6701 2.00000
226 -3.6477 2.00000
227 -3.6306 2.00000
228 -3.6114 2.00000
229 -3.6035 2.00000
230 -3.5836 2.00000
231 -3.5660 2.00000
232 -3.5568 2.00000
233 -3.5436 2.00000
234 -3.5135 2.00000
235 -3.4839 2.00000
236 -3.4460 2.00000
237 -3.4194 2.00000
238 -3.4122 2.00000
239 -3.3971 2.00000
240 -3.3696 2.00000
241 -3.3621 2.00000
242 -3.3361 2.00000
243 -3.2980 2.00000
244 -3.2836 2.00000
245 -3.2552 2.00000
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247 -3.1852 2.00000
248 -3.1791 2.00000
249 -3.1652 2.00000
250 -3.1484 2.00000
251 -3.1258 2.00000
252 -3.1073 2.00000
253 -3.0788 2.00000
254 -3.0696 2.00000
255 -3.0391 2.00000
256 -3.0146 2.00001
257 -2.9946 2.00001
258 -2.9613 2.00003
259 -2.9601 2.00003
260 -2.9514 2.00004
261 -2.9393 2.00006
262 -2.9039 2.00017
263 -2.8852 2.00028
264 -2.8752 2.00037
265 -2.8580 2.00057
266 -2.7977 2.00243
267 -2.7727 2.00416
268 -2.7419 2.00765
269 -2.7115 2.01319
270 -2.6686 2.02563
271 -2.6630 2.02768
272 -2.6000 2.05524
273 -2.5505 2.07067
274 -2.5412 2.07082
275 -2.5181 2.06440
276 -2.4978 2.04810
277 -2.4533 1.96252
278 -2.4466 1.94218
279 -2.4059 1.77241
280 -2.3904 1.68617
281 2.6623 -0.00000
282 3.1224 0.00000
283 3.6653 0.00000
284 4.0576 0.00000
285 4.3832 0.00000
286 4.4074 0.00000
287 4.4990 0.00000
288 4.5806 0.00000
289 4.6568 0.00000
290 4.8436 0.00000
291 4.9447 0.00000
292 5.0655 0.00000
293 5.1171 0.00000
294 5.2997 0.00000
295 5.3023 0.00000
296 5.3829 0.00000
297 5.4172 0.00000
298 5.4354 0.00000
299 5.5447 0.00000
300 5.5543 0.00000
301 5.5921 0.00000
302 5.7023 0.00000
303 5.7758 0.00000
304 5.8423 0.00000
305 5.8642 0.00000
306 5.9419 0.00000
307 6.0145 0.00000
308 6.0850 0.00000
309 6.1593 0.00000
310 6.2156 0.00000
311 6.2466 0.00000
312 6.2821 0.00000
313 6.3376 0.00000
314 6.3718 0.00000
315 6.4090 0.00000
316 6.4494 0.00000
317 6.4822 0.00000
318 6.4979 0.00000
319 6.5413 0.00000
320 6.5637 0.00000
321 6.5975 0.00000
322 6.6159 0.00000
323 6.6456 0.00000
324 6.6807 0.00000
325 6.6986 0.00000
326 6.7487 0.00000
327 6.7929 0.00000
328 6.7984 0.00000
329 6.8623 0.00000
330 6.8748 0.00000
331 6.9240 0.00000
332 6.9273 0.00000
333 6.9380 0.00000
334 6.9929 0.00000
335 7.0277 0.00000
336 7.0457 0.00000
337 7.0825 0.00000
338 7.1037 0.00000
339 7.1813 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1958 2.00000
2 -21.7466 2.00000
3 -21.6078 2.00000
4 -21.5327 2.00000
5 -21.4619 2.00000
6 -21.4588 2.00000
7 -21.4156 2.00000
8 -21.3478 2.00000
9 -21.2983 2.00000
10 -21.2510 2.00000
11 -21.2261 2.00000
12 -21.2122 2.00000
13 -21.1670 2.00000
14 -21.1643 2.00000
15 -21.1398 2.00000
16 -21.1262 2.00000
17 -21.0512 2.00000
18 -21.0181 2.00000
19 -20.8251 2.00000
20 -20.7667 2.00000
21 -20.7493 2.00000
22 -20.7332 2.00000
23 -20.6832 2.00000
24 -20.6289 2.00000
25 -20.5231 2.00000
26 -20.4942 2.00000
27 -20.4612 2.00000
28 -20.4459 2.00000
29 -20.4327 2.00000
30 -20.3891 2.00000
31 -20.2889 2.00000
32 -20.2477 2.00000
33 -20.2261 2.00000
34 -20.1716 2.00000
35 -20.1695 2.00000
36 -20.1480 2.00000
37 -20.1261 2.00000
38 -20.0790 2.00000
39 -20.0554 2.00000
40 -20.0387 2.00000
41 -19.9935 2.00000
42 -19.9622 2.00000
43 -19.9182 2.00000
44 -19.9024 2.00000
45 -19.8934 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57476.97966 57422.79234-68862.61418 4.29203 306.21900 -147.76026
Hartree 67576.19368 67196.71256-56732.63530 30.61879 302.83922 -41.22192
E(xc) -2611.21837 -2609.49502 -2610.91293 0.78759 -0.14905 -0.34381
Local ************************117706.98905 -11.19423 -612.50867 146.95114
n-local -803.88211 -795.65261 -779.42963 -9.19287 -0.94388 -4.17639
augment 337.10743 331.43113 328.77422 -0.32292 0.34426 3.09935
Kinetic 10559.50752 10467.92100 10425.47242 -6.91915 4.44106 46.60541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6435856 -25.4339712 -40.7591552 8.0692203 0.2419475 3.1535169
in kB -11.2671617 -18.3186051 -29.3564407 5.8117884 0.1742606 2.2712942
external PRESSURE = -19.6474025 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
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length of vectors
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-.158E+02 0.114E+03 -.344E+03 0.577E+01 -.128E+03 0.325E+03 0.101E+02 0.148E+02 0.190E+02 -.452E-03 0.191E-03 0.244E-03
-.574E+02 0.824E+02 0.855E+03 0.541E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.222E-04 0.391E-03 0.856E-03
-.784E+02 -.451E+02 0.116E+03 0.965E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.610E-03 -.453E-03 -.132E-03
-.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.329E+03 -.709E+01 0.124E+02 -.158E+02 -.669E-03 -.821E-03 0.213E-03
-.667E+02 -.107E+03 -.488E+03 0.762E+02 0.130E+03 0.482E+03 -.947E+01 -.238E+02 0.597E+01 -.470E-03 -.109E-03 0.684E-03
-.439E-01 0.700E+02 0.696E+03 0.461E+00 -.869E+02 -.699E+03 -.325E+00 0.168E+02 0.343E+01 0.547E-03 -.180E-03 0.224E-03
0.899E+01 0.630E+02 -.126E+03 -.131E+02 -.789E+02 0.112E+03 0.527E+01 0.155E+02 0.122E+02 -.677E-03 -.426E-04 0.437E-03
0.552E+01 -.823E+02 0.643E+03 -.834E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.510E+01 -.572E-03 -.387E-03 0.736E-03
-.717E+01 -.146E+03 -.323E+03 -.411E-01 0.168E+03 0.336E+03 0.718E+01 -.212E+02 -.138E+02 -.388E-03 -.485E-04 0.169E-03
-.311E+02 0.591E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.530E+01 0.152E+02 -.119E+02 -.118E-02 0.182E-03 0.324E-03
0.129E+02 0.213E+03 -.903E+03 -.187E+02 -.235E+03 0.919E+03 0.592E+01 0.219E+02 -.161E+02 -.710E-04 0.583E-03 0.150E-03
-.147E+02 -.616E+02 0.290E+03 0.181E+02 0.779E+02 -.299E+03 -.338E+01 -.163E+02 0.898E+01 0.172E-03 -.676E-04 0.407E-04
0.769E+02 0.127E+03 -.992E+03 -.890E+02 -.131E+03 0.102E+04 0.120E+02 0.339E+01 -.293E+02 0.274E-03 0.677E-03 0.403E-03
0.710E+02 -.473E+02 0.905E+03 -.932E+02 0.414E+02 -.928E+03 0.221E+02 0.591E+01 0.237E+02 -.313E-04 -.646E-03 0.157E-02
0.444E+02 -.581E+02 -.112E+03 -.556E+02 0.703E+02 0.127E+03 0.109E+02 -.122E+02 -.153E+02 -.582E-04 -.741E-04 0.165E-03
0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.158E+02 0.121E+02 0.138E+02 -.612E-03 -.417E-04 0.418E-03
-.325E+01 0.462E+01 -.489E+03 0.313E+01 -.196E+02 0.479E+03 0.148E+00 0.151E+02 0.106E+02 -.730E-03 -.308E-03 0.531E-03
-.549E+02 0.820E+02 0.856E+03 0.505E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.167E+02 0.528E-04 -.214E-03 0.704E-03
-.610E+02 -.366E+02 0.807E+02 0.762E+02 0.486E+02 -.937E+02 -.151E+02 -.119E+02 0.129E+02 -.688E-03 0.545E-03 0.477E-04
-.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.548E-03 0.670E-03 0.659E-03
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0.446E+01 0.490E+02 0.702E+03 -.452E+01 -.641E+02 -.705E+03 0.158E+00 0.151E+02 0.362E+01 0.579E-03 0.284E-03 0.250E-03
0.476E+02 0.623E+02 -.184E+03 -.618E+02 -.756E+02 0.169E+03 0.131E+02 0.136E+02 0.174E+02 -.822E-03 0.240E-03 0.492E-03
0.119E+01 -.921E+02 0.655E+03 -.336E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.414E+01 -.248E-03 0.591E-03 0.115E-02
0.233E+02 0.156E+02 -.390E+03 -.332E+02 -.924E+01 0.402E+03 0.100E+02 -.640E+01 -.122E+02 -.443E-03 0.665E-04 -.820E-04
-.362E+02 0.228E+02 0.127E+03 0.459E+02 -.302E+02 -.112E+03 -.973E+01 0.739E+01 -.144E+02 -.136E-02 -.126E-03 0.585E-03
0.560E+02 -.114E+03 -.645E+03 -.735E+02 0.115E+03 0.626E+03 0.175E+02 -.129E+01 0.193E+02 -.346E-03 0.804E-04 0.133E-03
-.234E+02 -.527E+02 0.302E+03 0.291E+02 0.658E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 -.665E-04 0.248E-03 0.236E-03
0.489E+02 -.138E+03 -.815E+03 -.223E+02 0.125E+03 0.809E+03 -.266E+02 0.133E+02 0.517E+01 0.408E-03 -.765E-04 0.266E-03
0.587E+02 0.100E+03 -.913E+03 -.664E+02 -.104E+03 0.925E+03 0.771E+01 0.363E+01 -.128E+02 -.604E-04 0.180E-03 0.907E-03
0.125E+01 -.105E+02 -.496E+03 -.214E+02 0.361E+02 0.488E+03 0.201E+02 -.255E+02 0.797E+01 0.331E-03 0.208E-03 0.321E-03
-.912E+02 -.172E+03 -.943E+03 0.121E+03 0.167E+03 0.969E+03 -.295E+02 0.528E+01 -.257E+02 -.742E-03 -.844E-03 -.214E-03
-.103E+03 0.688E+01 -.922E+03 0.124E+03 0.241E+02 0.932E+03 -.218E+02 -.309E+02 -.105E+02 0.137E-03 0.219E-03 0.104E-02
0.855E+02 -.152E+03 -.694E+03 -.979E+02 0.176E+03 0.669E+03 0.123E+02 -.238E+02 0.257E+02 0.579E-03 -.610E-03 0.640E-03
-.107E+03 0.932E+02 -.916E+03 0.988E+02 -.126E+03 0.934E+03 0.820E+01 0.322E+02 -.180E+02 -.150E-03 -.722E-03 0.680E-03
0.155E+03 -.127E+03 -.860E+03 -.186E+03 0.140E+03 0.844E+03 0.317E+02 -.133E+02 0.160E+02 -.959E-04 -.954E-03 -.380E-04
-.121E+02 -.495E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.614E-05 -.444E-04 -.179E-05
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.108E-03 -.688E-04 0.699E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.116E-03 -.360E-03 0.887E-04
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.851E-04 0.681E-04 -.512E-04
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.896E-04 0.377E-03 0.131E-03
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.210E+01 0.738E+01 0.328E-04 -.275E-04 0.162E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.494E-04 -.167E-03 0.187E-03
-.417E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.815E-04 0.105E-04 -.474E-04
-.299E+02 0.430E+02 -.291E+02 0.353E+02 -.465E+02 0.247E+02 -.537E+01 0.354E+01 0.445E+01 0.662E-05 0.167E-04 -.164E-04
0.458E+02 0.545E+02 -.938E+02 -.514E+02 -.591E+02 0.904E+02 0.570E+01 0.463E+01 0.343E+01 0.128E-04 0.513E-04 0.369E-04
0.503E+02 -.753E+02 -.145E+03 -.555E+02 0.817E+02 0.145E+03 0.523E+01 -.637E+01 0.533E+00 -.305E-04 -.121E-03 0.908E-05
-.254E+02 0.748E+02 -.160E+03 0.278E+02 -.825E+02 0.161E+03 -.238E+01 0.772E+01 -.351E+00 0.982E-05 0.148E-03 0.144E-03
0.272E+02 -.373E+01 -.197E+03 -.313E+02 0.117E+01 0.203E+03 0.417E+01 0.260E+01 -.646E+01 0.782E-04 -.109E-03 0.805E-04
-.803E+02 -.499E+02 -.154E+03 0.872E+02 0.550E+02 0.155E+03 -.669E+01 -.507E+01 -.511E+00 -.142E-03 -.248E-03 0.444E-04
-.140E+02 -.152E+02 -.196E+03 0.174E+02 0.151E+02 0.205E+03 -.312E+01 -.398E-02 -.800E+01 -.479E-04 -.177E-03 -.196E-03
0.494E+02 -.677E+02 -.203E+03 -.522E+02 0.718E+02 0.210E+03 0.256E+01 -.385E+01 -.727E+01 0.922E-04 -.254E-03 -.859E-04
-----------------------------------------------------------------------------------------------
-.928E+02 -.781E+02 0.527E+02 0.703E-12 -.568E-13 0.196E-11 0.928E+02 0.781E+02 -.527E+02 -.906E-03 -.329E-03 0.377E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.038329 0.055562 0.015151
3.59852 1.21201 7.19910 -0.072322 -0.055156 0.020053
2.95476 0.87442 14.27962 -0.091628 -0.050079 -0.035297
0.93550 3.87752 3.50982 -0.018473 -0.010589 0.084359
0.86725 3.72603 10.84013 -0.210969 0.329004 -0.698905
3.38170 3.61775 5.35951 0.014334 0.014196 0.063532
3.33587 3.40133 12.57194 -0.119378 -0.052337 0.042106
1.21249 6.15458 8.95201 -0.054254 -0.157273 0.098979
3.65594 6.08705 7.18763 0.008909 0.019669 0.114107
3.09106 5.80003 14.38186 0.148311 -0.061823 0.260120
1.06302 8.73520 3.43736 0.015111 -0.009584 0.087514
0.81718 8.54004 10.86348 0.254466 -0.077477 -0.044706
3.46113 8.49872 5.35635 -0.002276 -0.048572 0.086198
3.32595 8.19994 12.62003 -0.098421 0.131622 0.085422
6.04509 1.69179 9.06343 0.066374 -0.092683 -0.242094
8.42924 0.96791 7.22369 0.080939 -0.006401 -0.015211
7.89364 1.20809 14.46825 0.016775 0.052061 0.028840
5.77098 3.59982 3.48316 0.014819 0.023311 0.069243
5.80366 4.14238 10.80307 -0.177680 0.886101 -0.301201
8.20936 3.39079 5.37960 0.035651 0.002147 0.098163
8.12337 3.44782 12.55829 0.012967 -0.062148 0.045837
6.11699 6.61877 9.02632 -0.043113 -0.064841 0.090200
8.49158 5.89577 7.15046 0.003936 0.030928 0.084453
7.91528 6.42284 15.31966 -0.079769 -0.149654 -0.073185
5.84218 8.47711 3.46119 0.002170 0.012854 0.077366
5.70641 9.01642 10.85556 0.328038 -0.662914 0.435620
8.30775 8.28976 5.30811 0.003961 -0.011661 0.117793
8.14162 8.33945 12.78004 -0.033393 -0.057494 -0.021771
9.38503 3.78570 15.24539 -0.024987 -0.061207 0.074934
5.25367 2.20219 15.28213 0.001231 0.023897 0.143318
5.79742 4.90940 16.84218 -0.484613 0.429932 0.242620
0.65333 0.17188 2.42458 -0.009717 -0.011931 -0.031308
0.74994 0.30361 10.27605 -0.112544 0.000879 -0.067520
2.89341 2.36961 6.29161 -0.001735 0.037949 -0.016325
2.95413 1.83659 12.94977 0.012765 -0.044133 -0.056569
1.46045 2.64167 2.52413 0.009096 0.008500 -0.041082
1.47769 2.71859 9.72552 -0.026834 -0.109865 -0.045189
4.03057 4.79419 6.27937 0.011459 -0.108298 -0.058253
3.44652 4.29022 13.92797 -0.028331 0.198115 0.163796
4.48867 3.03385 4.31613 0.054239 -0.022724 -0.046549
4.32554 3.67707 11.26406 -0.423444 -0.668716 1.154700
2.12600 4.26732 4.55778 -0.070794 0.019012 -0.049994
1.88688 3.96391 12.04163 0.035336 -0.040179 0.011190
2.56083 0.70821 8.35057 0.042292 -0.002509 -0.024721
1.46583 0.71354 14.93447 0.012622 -0.055054 -0.099338
0.09234 1.43359 7.87808 -0.024196 0.023680 -0.033483
8.73956 2.25115 15.42656 0.003790 0.073957 -0.043153
0.45069 5.09392 2.57366 0.006724 -0.002846 -0.017680
0.64666 5.15975 10.10701 -0.252089 0.133733 -0.361197
2.96019 7.25541 6.28748 -0.022732 0.083205 -0.066818
3.64601 6.71461 13.14869 -0.045291 -0.101238 -0.016367
1.57142 7.45479 2.50207 0.003131 -0.011753 -0.032260
1.35941 7.60751 9.65855 -0.029573 0.103805 0.063410
4.06550 9.69238 6.28906 0.019190 -0.060828 -0.038155
3.64720 9.21239 13.85764 -0.038490 -0.057752 -0.041607
4.59993 7.91068 4.35144 0.056118 0.007658 -0.041384
4.24174 8.50351 11.33393 0.371797 0.218313 -0.478650
2.23129 9.13437 4.50555 -0.066857 0.022000 -0.050900
1.77443 8.44065 12.17916 0.021468 0.050938 0.004983
2.65578 5.64968 8.40041 0.030814 0.021186 -0.054982
0.23574 6.28246 7.66394 0.005682 0.046784 -0.054902
8.97872 5.25941 15.90715 0.136342 0.049390 -0.039990
5.39286 9.64919 2.45196 0.025878 -0.019063 -0.025728
5.56414 0.80571 10.34677 0.074352 -0.045240 0.255178
7.92117 1.92295 6.01240 -0.025990 0.060972 -0.023529
7.61442 1.96021 13.03276 -0.004711 0.006576 0.028362
6.29447 2.33133 2.54012 -0.008631 -0.005493 -0.030821
6.37552 3.18754 9.61375 0.059523 -0.046421 0.210161
8.52188 4.35878 6.64657 -0.010871 -0.108815 -0.088167
8.94750 4.18192 13.72715 -0.014451 0.051958 0.010328
9.45771 3.23266 4.35854 0.092010 -0.017312 -0.077728
9.17844 3.20512 11.41567 1.133629 -0.326526 -1.797267
6.93539 3.97313 4.56129 -0.069603 0.019649 -0.050067
6.83896 4.26031 12.05425 -0.032469 0.031200 -0.010180
7.34988 0.97375 8.43341 -0.106788 0.030910 0.075721
6.48083 1.06496 15.30683 0.056031 -0.139811 -0.018546
4.90850 1.83569 7.92020 0.046610 0.018044 0.062877
3.82489 1.46915 15.53348 -0.061178 0.032050 -0.005218
5.35614 4.78866 2.48025 0.012657 0.009270 -0.044078
5.68422 5.66589 10.26642 -0.202603 0.023329 -0.309939
8.00619 6.80270 5.89388 -0.018607 0.076203 -0.067183
8.03951 6.99837 13.75869 0.031616 0.101547 -0.066795
6.33458 7.19421 2.52223 0.011576 0.003606 -0.028484
6.27448 8.11851 9.63065 -0.022435 0.119160 -0.055221
8.62408 9.22829 6.60010 0.002651 -0.070141 -0.057321
8.58112 9.53419 13.93423 -0.050361 0.067069 0.022078
9.55504 8.15649 4.28762 0.093467 -0.006419 -0.072252
9.08290 8.09782 11.38952 -1.023157 0.270118 2.102418
7.03777 8.88650 4.49301 -0.085910 0.050118 -0.074318
6.70680 8.84366 12.16518 0.121590 -0.021697 0.109340
7.51958 6.08489 8.43223 -0.013972 -0.012371 -0.017953
6.46322 5.71916 15.56082 0.015748 0.041268 -0.034035
5.02470 6.66391 7.83341 -0.029000 0.016977 -0.074554
3.95435 5.93165 15.77530 -0.055541 -0.242410 -0.688768
5.34401 3.41670 16.33941 0.055040 -0.097646 -0.018217
5.27532 2.69408 13.70756 -0.073407 0.067640 -0.076179
8.12938 7.64013 16.39465 0.087782 0.141915 0.089022
1.16756 3.58477 15.75995 0.043670 0.011527 0.002263
1.56812 6.32851 14.64408 -0.082674 -0.033498 0.028583
7.00639 4.53810 17.92431 0.213142 -0.178783 0.136162
4.75797 5.70679 17.93245 0.296089 -0.357686 -0.673969
0.96103 1.11568 2.52083 -0.000587 -0.003130 0.004646
1.90207 2.92574 1.70741 0.007045 -0.012132 0.017494
0.89076 5.98822 2.57460 -0.000442 -0.007645 0.009972
2.00258 7.70348 1.66802 0.001108 -0.010178 0.033200
5.72800 0.84158 2.53904 0.001543 -0.013083 -0.013154
6.67070 2.59686 1.68494 0.001248 -0.006068 0.022180
5.73064 5.71084 2.54542 0.005933 -0.006233 0.007136
6.72419 7.44694 1.66909 0.007671 -0.013524 0.029383
5.96161 2.23547 13.17293 0.023605 0.016478 0.002324
0.79187 0.15422 14.49725 0.023513 0.047762 0.048800
7.50140 8.37742 16.30516 0.056191 0.053076 0.076815
1.43523 2.64117 15.78839 -0.011684 0.070328 -0.000277
1.08718 5.99816 15.42859 0.062957 0.036039 -0.104205
7.76283 5.14075 17.96611 0.193697 0.056903 -0.034627
5.12627 5.69624 18.82202 0.239918 -0.094376 0.438349
3.63945 6.37549 16.57127 -0.231042 0.243340 0.292731
-----------------------------------------------------------------------------------
total drift: 0.008157 -0.001748 0.054279
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3573913928 eV
energy without entropy= -846.5000082535 energy(sigma->0) = -846.40493035
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.985 0.502 2.117
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.532 2.154
6 0.619 0.975 0.509 2.103
7 0.608 0.935 0.480 2.022
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.629 0.986 0.502 2.117
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.974 0.508 2.102
14 0.627 0.999 0.528 2.154
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.519 2.129
20 0.617 0.981 0.520 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.619 0.938 0.463 2.020
25 0.629 0.983 0.501 2.112
26 0.616 0.968 0.504 2.088
27 0.617 0.981 0.519 2.116
28 0.597 0.880 0.422 1.898
29 0.623 0.957 0.475 2.054
30 0.623 0.970 0.492 2.086
31 0.608 0.915 0.448 1.972
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.217
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 3.007 0.006 4.250
40 1.235 2.990 0.006 4.230
41 1.234 2.981 0.005 4.220
42 1.234 2.991 0.005 4.230
43 1.239 3.004 0.006 4.248
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.216
46 1.230 3.006 0.005 4.241
47 1.237 2.960 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.999 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.238 2.994 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.984 0.007 4.232
56 1.235 2.990 0.006 4.231
57 1.232 3.007 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.954 0.006 4.200
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 1.242 2.988 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 1.241 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.239 2.955 0.006 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.974 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.196
89 1.233 2.993 0.005 4.232
90 1.229 2.982 0.004 4.216
91 1.231 3.009 0.005 4.245
92 1.239 2.975 0.006 4.220
93 1.230 3.008 0.005 4.243
94 1.239 2.990 0.010 4.239
95 1.227 3.000 0.004 4.231
96 1.246 2.980 0.011 4.237
97 1.245 2.954 0.011 4.210
98 1.245 2.957 0.011 4.213
99 1.243 2.962 0.010 4.215
100 1.245 2.951 0.011 4.207
101 1.249 2.939 0.011 4.199
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.147 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.161
116 0.158 0.006 0.000 0.164
117 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 108.12 239.30 16.09 363.51
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. 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): 1066.051
User time (sec): 859.109
System time (sec): 206.942
Elapsed time (sec): 1066.679
Maximum memory used (kb): 946576.
Average memory used (kb): N/A
Minor page faults: 337437
Major page faults: 0
Voluntary context switches: 24896