./iterations/neb0_image07_iter47_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 11:36:35
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 0.609- 55 1.62 45 1.63 35 1.64 78 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.375 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.318 0.595 0.614- 39 1.61 94 1.62 99 1.63 51 1.63
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.61 55 1.63 59 1.63
15 0.620 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.865 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62
17 0.811 0.124 0.617- 66 1.65 47 1.65 76 1.65 86 1.66
18 0.592 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.596 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63
20 0.842 0.348 0.230- 71 1.62 73 1.62 65 1.62 69 1.62
21 0.834 0.354 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 0.811 0.658 0.654- 92 1.62 97 1.65 82 1.68 62 1.69
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.67 88 1.69 86 1.72
29 0.963 0.388 0.651- 98 1.62 70 1.63 47 1.67 62 1.67
30 0.539 0.226 0.652- 95 1.61 78 1.63 96 1.66 76 1.69
31 0.594 0.505 0.719- 95 1.64 92 1.66 100 1.67 101 1.68
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 0.189 0.553- 3 1.64 7 1.65
36 0.150 0.271 0.108- 103 0.97 4 1.67
37 0.152 0.279 0.415- 1 1.62 5 1.62
38 0.414 0.492 0.268- 9 1.62 6 1.63
39 0.355 0.441 0.595- 10 1.61 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 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.194 0.407 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.67
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.689 0.562- 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 0.539 0.679- 29 1.67 24 1.69
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.201 0.556- 21 1.64 17 1.65
67 0.646 0.239 0.108- 107 0.97 18 1.67
68 0.654 0.327 0.410- 15 1.63 19 1.63
69 0.875 0.447 0.284- 23 1.62 20 1.62
70 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.666 0.108 0.653- 17 1.65 30 1.69
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.393 0.150 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 0.826 0.718 0.587- 28 1.67 24 1.68
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.882 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 1.69
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.907 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.662 0.587 0.664- 24 1.62 31 1.66
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.406 0.609 0.673- 117 0.99 10 1.62
95 0.547 0.352 0.697- 30 1.61 31 1.64
96 0.541 0.276 0.585- 110 0.99 30 1.66
97 0.833 0.783 0.700- 112 0.97 24 1.65
98 0.120 0.367 0.673- 113 0.98 29 1.62
99 0.162 0.649 0.625- 114 0.97 10 1.63
100 0.718 0.465 0.766- 115 0.97 31 1.67
101 0.488 0.586 0.764- 116 0.99 31 1.68
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 0.99
111 0.082 0.016 0.619- 45 0.98
112 0.769 0.859 0.696- 97 0.97
113 0.147 0.271 0.674- 98 0.98
114 0.112 0.616 0.658- 99 0.97
115 0.796 0.528 0.767- 100 0.97
116 0.525 0.585 0.804- 101 0.99
117 0.374 0.655 0.708- 94 0.99
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
0.303438610 0.089670360 0.609310770
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.342311280 0.349419710 0.536870230
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.318045740 0.595445000 0.614398270
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341694740 0.841496370 0.538887820
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.811031930 0.123822410 0.617465600
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833732800 0.353675530 0.536044710
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.811043670 0.657904630 0.653723310
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.835988360 0.856093070 0.545270370
0.963129260 0.387559620 0.650735370
0.539489210 0.226326420 0.652391700
0.594091160 0.504621530 0.719255410
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.303454300 0.189141150 0.553035260
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.354560000 0.440975640 0.594962430
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193918000 0.407111450 0.514028720
0.262802610 0.072679470 0.356440280
0.150793130 0.073050110 0.637424500
0.009476160 0.147120430 0.336272340
0.896443800 0.231260980 0.658403530
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375081460 0.689259350 0.561796660
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.374056800 0.945238010 0.591536080
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182213010 0.865656310 0.519804330
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.921112340 0.538846340 0.678915150
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.781695290 0.200986600 0.556205750
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.918258210 0.429284740 0.585963400
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701780660 0.437091980 0.514538790
0.754273190 0.099930330 0.359976310
0.665950500 0.108308810 0.653232960
0.503729170 0.188385610 0.338070050
0.392845160 0.150105780 0.663304780
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.825556280 0.717775140 0.586853820
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.881522110 0.978446650 0.594573790
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688538300 0.907395660 0.519307630
0.771688900 0.624455430 0.359925960
0.662337770 0.586799530 0.664172570
0.515654500 0.683876040 0.334365410
0.405760080 0.608734330 0.672768890
0.547035430 0.351532750 0.697165940
0.541318300 0.276373470 0.584679580
0.833139300 0.783428050 0.699930520
0.119968110 0.367320380 0.672726110
0.161544720 0.648830340 0.625343910
0.718347290 0.465267420 0.765755170
0.488410970 0.586208690 0.764449310
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
0.612399070 0.228994150 0.562062060
0.081515010 0.015933770 0.618815000
0.769243930 0.859321300 0.695644430
0.147261770 0.270605430 0.673911320
0.111501520 0.615748360 0.658484910
0.795884780 0.527787650 0.767185420
0.525278680 0.585232590 0.803644610
0.373739600 0.655011790 0.708040140
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
0.30343861 0.08967036 0.60931077
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34231128 0.34941971 0.53687023
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.31804574 0.59544500 0.61439827
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34169474 0.84149637 0.53888782
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81103193 0.12382241 0.61746560
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83373280 0.35367553 0.53604471
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81104367 0.65790463 0.65372331
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83598836 0.85609307 0.54527037
0.96312926 0.38755962 0.65073537
0.53948921 0.22632642 0.65239170
0.59409116 0.50462153 0.71925541
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30345430 0.18914115 0.55303526
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35456000 0.44097564 0.59496243
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19391800 0.40711145 0.51402872
0.26280261 0.07267947 0.35644028
0.15079313 0.07305011 0.63742450
0.00947616 0.14712043 0.33627234
0.89644380 0.23126098 0.65840353
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37508146 0.68925935 0.56179666
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37405680 0.94523801 0.59153608
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18221301 0.86565631 0.51980433
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92111234 0.53884634 0.67891515
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78169529 0.20098660 0.55620575
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91825821 0.42928474 0.58596340
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70178066 0.43709198 0.51453879
0.75427319 0.09993033 0.35997631
0.66595050 0.10830881 0.65323296
0.50372917 0.18838561 0.33807005
0.39284516 0.15010578 0.66330478
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82555628 0.71777514 0.58685382
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88152211 0.97844665 0.59457379
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68853830 0.90739566 0.51930763
0.77168890 0.62445543 0.35992596
0.66233777 0.58679953 0.66417257
0.51565450 0.68387604 0.33436541
0.40576008 0.60873433 0.67276889
0.54703543 0.35153275 0.69716594
0.54131830 0.27637347 0.58467958
0.83313930 0.78342805 0.69993052
0.11996811 0.36732038 0.67272611
0.16154472 0.64883034 0.62534391
0.71834729 0.46526742 0.76575517
0.48841097 0.58620869 0.76444931
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
0.61239907 0.22899415 0.56206206
0.08151501 0.01593377 0.61881500
0.76924393 0.85932130 0.69564443
0.14726177 0.27060543 0.67391132
0.11150152 0.61574836 0.65848491
0.79588478 0.52778765 0.76718542
0.52527868 0.58523259 0.80364461
0.37373960 0.65501179 0.70804014
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95680292 0.87377668 14.27473774
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33559065 3.40485747 12.57762395
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.09913947 5.80220662 14.39392606
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32958289 8.19980991 12.62489140
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.90295466 1.20656519 14.46578649
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12415920 3.44632754 12.55828393
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.90306905 6.41083324 15.31522052
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.14613810 8.34204482 12.77441974
9.38503971 3.77650496 15.24522001
5.25695550 2.20539706 15.28402398
5.78901437 4.91719367 16.85048558
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.95695580 1.84305189 12.95633310
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45494610 4.29700775 13.93858942
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88959905 3.96702424 12.04250036
2.56083273 0.70821201 8.35056882
1.46937651 0.71182365 14.93337721
0.09233874 1.43358855 7.87808077
8.73523525 2.25348099 15.42486721
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65491377 6.71636367 13.16159238
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64492916 9.21070165 13.85831799
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77554188 8.43523209 12.17780951
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
8.97561340 5.25069117 15.90540688
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.61708905 1.95847775 13.03061033
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94780184 4.18308788 13.72776303
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83837532 4.25916412 12.05445012
7.34987933 0.97375311 8.43340980
6.48923478 1.05539570 15.30373275
4.90849823 1.83568967 7.92019695
3.82800895 1.46267875 15.53969213
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.04448457 6.99423065 13.74862350
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.58983353 9.53429726 13.92948449
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.70933753 8.84195368 12.16617298
7.51958358 6.08489354 8.43223021
6.45403118 5.71796240 15.56002243
5.02470246 6.66390697 7.83340583
3.95385606 5.93170211 15.76141427
5.33048828 3.42544761 16.33298055
5.27477874 2.69307153 13.69768610
8.11837594 7.63397362 16.39774824
1.16900765 3.57928733 15.76041203
1.57414345 6.32241046 14.65035701
6.99980586 4.53371463 17.93986708
4.75923278 5.71220506 17.90927381
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
5.96741251 2.23139228 13.16781008
0.79430834 0.15526375 14.49739980
7.49575901 8.37350173 16.29733510
1.43496581 2.63686590 15.78817875
1.08650649 6.00004906 15.42677376
7.75535598 5.14293175 17.97337452
5.11848355 5.70269363 18.82752876
3.64183826 6.38264449 16.58773783
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1360 (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) : 0.4237638E+04 (-0.2386260E+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 = 46042.18042640
-Hartree energ DENC = -76149.37627141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05526575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.02336134
eigenvalues EBANDS = -1928.25780474
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.63817106 eV
energy without entropy = 4237.66153240 energy(sigma->0) = 4237.64595818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.4664576E+04 (-0.4566837E+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 = 46042.18042640
-Hartree energ DENC = -76149.37627141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05526575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01469745
eigenvalues EBANDS = -6592.87220670
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.93817211 eV
energy without entropy = -426.95286956 energy(sigma->0) = -426.94307126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5156574E+03 (-0.5134037E+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 = 46042.18042640
-Hartree energ DENC = -76149.37627141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05526575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09363186
eigenvalues EBANDS = -7108.60855680
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.59558780 eV
energy without entropy = -942.68921965 energy(sigma->0) = -942.62679841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1234292E+02 (-0.1229595E+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 = 46042.18042640
-Hartree energ DENC = -76149.37627141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05526575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.10155351
eigenvalues EBANDS = -7120.95939839
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.93850773 eV
energy without entropy = -955.04006124 energy(sigma->0) = -954.97235890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4055944E+00 (-0.4050372E+00)
number of electron 560.0000394 magnetization
augmentation part 51.8870104 magnetization
Broyden mixing:
rms(total) = 0.81214E+01 rms(broyden)= 0.81158E+01
rms(prec ) = 0.84336E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -76149.37627141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.05526575
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.09924790
eigenvalues EBANDS = -7121.36268718
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.34410213 eV
energy without entropy = -955.44335003 energy(sigma->0) = -955.37718476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) : 0.1079988E+03 (-0.4705692E+02)
number of electron 560.0000343 magnetization
augmentation part 42.2508591 magnetization
Broyden mixing:
rms(total) = 0.37606E+01 rms(broyden)= 0.37583E+01
rms(prec ) = 0.37944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1334
1.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77473.35916565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.86079534
PAW double counting = 45881.26246392 -45484.62572865
entropy T*S EENTRO = 0.11064536
eigenvalues EBANDS = -5749.49187433
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.34526662 eV
energy without entropy = -847.45591198 energy(sigma->0) = -847.38214841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.5357722E+00 (-0.1470120E+01)
number of electron 560.0000339 magnetization
augmentation part 41.5654040 magnetization
Broyden mixing:
rms(total) = 0.14732E+01 rms(broyden)= 0.14730E+01
rms(prec ) = 0.15019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
1.2543 1.3132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77692.96197114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.99259591
PAW double counting = 65463.85292916 -65066.90562676
entropy T*S EENTRO = 0.05257142
eigenvalues EBANDS = -5540.73759042
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.80949443 eV
energy without entropy = -846.86206585 energy(sigma->0) = -846.82701824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3457950E+00 (-0.9929527E-01)
number of electron 560.0000337 magnetization
augmentation part 41.7580061 magnetization
Broyden mixing:
rms(total) = 0.60526E+00 rms(broyden)= 0.60500E+00
rms(prec ) = 0.62767E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4799
1.0744 1.0744 2.2910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77804.80517001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.07365010
PAW double counting = 75831.77293288 -75434.83424559
entropy T*S EENTRO = 0.10005073
eigenvalues EBANDS = -5432.66851491
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46369941 eV
energy without entropy = -846.56375014 energy(sigma->0) = -846.49704965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4173
total energy-change (2. order) : 0.2303638E-01 (-0.6592882E-01)
number of electron 560.0000341 magnetization
augmentation part 41.7255253 magnetization
Broyden mixing:
rms(total) = 0.21458E+00 rms(broyden)= 0.21399E+00
rms(prec ) = 0.23746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
2.5227 1.1088 1.1088 0.6102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77900.75852411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.97461752
PAW double counting = 82341.27549393 -81944.79094801
entropy T*S EENTRO = 0.06110213
eigenvalues EBANDS = -5341.10000188
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.44066303 eV
energy without entropy = -846.50176516 energy(sigma->0) = -846.46103041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) : 0.1817002E-01 (-0.3375189E-01)
number of electron 560.0000341 magnetization
augmentation part 41.6835990 magnetization
Broyden mixing:
rms(total) = 0.15639E+00 rms(broyden)= 0.15600E+00
rms(prec ) = 0.17104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1592
2.5160 1.1193 1.1193 0.5206 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77936.87978615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.21829537
PAW double counting = 83410.79214162 -83014.39720339
entropy T*S EENTRO = 0.05609858
eigenvalues EBANDS = -5306.10963643
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.42249301 eV
energy without entropy = -846.47859159 energy(sigma->0) = -846.44119254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3460088E-01 (-0.8514157E-02)
number of electron 560.0000340 magnetization
augmentation part 41.6801347 magnetization
Broyden mixing:
rms(total) = 0.13309E+00 rms(broyden)= 0.13298E+00
rms(prec ) = 0.14973E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
2.5415 1.1326 1.1326 0.6623 0.6307 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77942.99137224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27016349
PAW double counting = 83220.83171197 -82824.41281971
entropy T*S EENTRO = 0.07285434
eigenvalues EBANDS = -5300.05602738
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.38789213 eV
energy without entropy = -846.46074647 energy(sigma->0) = -846.41217691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3705
total energy-change (2. order) : 0.1299586E-01 (-0.1329992E-01)
number of electron 560.0000340 magnetization
augmentation part 41.6774036 magnetization
Broyden mixing:
rms(total) = 0.11930E+00 rms(broyden)= 0.11886E+00
rms(prec ) = 0.13421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0693
2.5624 1.2037 1.1364 0.7770 0.7770 0.5142 0.5142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77950.33624918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.39558489
PAW double counting = 83144.56082346 -82748.12582840
entropy T*S EENTRO = 0.06651908
eigenvalues EBANDS = -5292.83334351
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.37489627 eV
energy without entropy = -846.44141535 energy(sigma->0) = -846.39706930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) : 0.2343632E-01 (-0.3921588E-02)
number of electron 560.0000341 magnetization
augmentation part 41.6761429 magnetization
Broyden mixing:
rms(total) = 0.77874E-01 rms(broyden)= 0.77822E-01
rms(prec ) = 0.92455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0847
2.5496 1.0733 1.0733 1.3192 1.0987 0.6390 0.4623 0.4623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77964.20787512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.52724810
PAW double counting = 82903.31905960 -82506.84201324
entropy T*S EENTRO = 0.09085426
eigenvalues EBANDS = -5279.13633094
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.35145995 eV
energy without entropy = -846.44231421 energy(sigma->0) = -846.38174471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3786
total energy-change (2. order) : 0.1680095E-01 (-0.1740550E-02)
number of electron 560.0000340 magnetization
augmentation part 41.6770913 magnetization
Broyden mixing:
rms(total) = 0.85651E-01 rms(broyden)= 0.85504E-01
rms(prec ) = 0.10223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0313
2.5406 1.4363 1.0662 1.0662 1.0714 0.5464 0.5464 0.5042 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77976.94840190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58003137
PAW double counting = 82704.26069168 -82307.75277305
entropy T*S EENTRO = 0.11065420
eigenvalues EBANDS = -5266.48245870
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33465900 eV
energy without entropy = -846.44531319 energy(sigma->0) = -846.37154373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) : 0.8573293E-03 (-0.7373979E-02)
number of electron 560.0000339 magnetization
augmentation part 41.6739919 magnetization
Broyden mixing:
rms(total) = 0.88098E-01 rms(broyden)= 0.87224E-01
rms(prec ) = 0.99327E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0241
2.5314 1.9241 0.9517 0.9517 1.0266 1.0266 0.4881 0.4881 0.4260 0.4260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77986.97527954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61986198
PAW double counting = 82599.10009861 -82202.57717466
entropy T*S EENTRO = 0.12689912
eigenvalues EBANDS = -5256.52580457
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33380167 eV
energy without entropy = -846.46070079 energy(sigma->0) = -846.37610137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.9324047E-02 (-0.2174437E-02)
number of electron 560.0000340 magnetization
augmentation part 41.6709331 magnetization
Broyden mixing:
rms(total) = 0.27738E-01 rms(broyden)= 0.27492E-01
rms(prec ) = 0.39778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0325
2.5388 2.1060 0.9976 0.9976 1.0312 1.0312 0.8427 0.4981 0.4981 0.4079
0.4079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -77995.08421371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.70459059
PAW double counting = 82485.25762009 -82088.71729538
entropy T*S EENTRO = 0.12763104
eigenvalues EBANDS = -5248.51040765
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32447762 eV
energy without entropy = -846.45210866 energy(sigma->0) = -846.36702130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3210
total energy-change (2. order) : 0.2021155E-02 (-0.8811244E-03)
number of electron 560.0000339 magnetization
augmentation part 41.6736734 magnetization
Broyden mixing:
rms(total) = 0.36769E-01 rms(broyden)= 0.36652E-01
rms(prec ) = 0.44064E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0561
2.5310 2.3322 1.1331 1.1331 1.0318 1.0318 0.8340 0.8340 0.5112 0.5112
0.3947 0.3947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78007.04200241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73478258
PAW double counting = 82434.45409984 -82037.89006589
entropy T*S EENTRO = 0.13849575
eigenvalues EBANDS = -5236.61536373
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32245647 eV
energy without entropy = -846.46095222 energy(sigma->0) = -846.36862172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.1428890E-02 (-0.6281470E-03)
number of electron 560.0000339 magnetization
augmentation part 41.6728957 magnetization
Broyden mixing:
rms(total) = 0.17272E-01 rms(broyden)= 0.17194E-01
rms(prec ) = 0.23021E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.5534 2.5534 1.2064 1.2064 1.0789 1.0789 0.8402 0.7145 0.7145 0.5070
0.5070 0.3982 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78016.98007062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.79573153
PAW double counting = 82375.20988859 -81978.63032527
entropy T*S EENTRO = 0.14048907
eigenvalues EBANDS = -5226.75433827
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32102758 eV
energy without entropy = -846.46151665 energy(sigma->0) = -846.36785727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1202125E-02 (-0.2970824E-03)
number of electron 560.0000339 magnetization
augmentation part 41.6734599 magnetization
Broyden mixing:
rms(total) = 0.18891E-01 rms(broyden)= 0.18812E-01
rms(prec ) = 0.25028E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
2.9449 2.5462 1.3924 1.3924 1.0978 1.0978 1.0001 1.0001 0.7510 0.5048
0.5048 0.5217 0.3950 0.3950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78024.29384953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.82045014
PAW double counting = 82356.18204646 -81959.59199478
entropy T*S EENTRO = 0.14136458
eigenvalues EBANDS = -5219.47784397
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32222970 eV
energy without entropy = -846.46359429 energy(sigma->0) = -846.36935123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) :-0.2017960E-02 (-0.3476924E-03)
number of electron 560.0000340 magnetization
augmentation part 41.6738937 magnetization
Broyden mixing:
rms(total) = 0.12500E-01 rms(broyden)= 0.12298E-01
rms(prec ) = 0.17315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0939
3.2343 2.5619 1.2709 1.2709 1.2221 1.1599 0.9512 0.9512 0.7568 0.7568
0.5054 0.5054 0.3948 0.3948 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78032.39273935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85320991
PAW double counting = 82354.48103451 -81957.88419216
entropy T*S EENTRO = 0.14180829
eigenvalues EBANDS = -5211.42096626
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32424766 eV
energy without entropy = -846.46605595 energy(sigma->0) = -846.37151709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3228
total energy-change (2. order) :-0.1462608E-02 (-0.2085436E-03)
number of electron 560.0000339 magnetization
augmentation part 41.6737026 magnetization
Broyden mixing:
rms(total) = 0.92592E-02 rms(broyden)= 0.92241E-02
rms(prec ) = 0.11523E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
3.3505 2.5780 1.6103 1.2556 1.2556 1.0975 1.0088 1.0088 0.7773 0.7773
0.7373 0.5056 0.5056 0.4783 0.3941 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78037.55389795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86871680
PAW double counting = 82363.60931954 -81967.01134156
entropy T*S EENTRO = 0.14390296
eigenvalues EBANDS = -5206.28000746
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32571027 eV
energy without entropy = -846.46961323 energy(sigma->0) = -846.37367792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.1911187E-02 (-0.1028475E-03)
number of electron 560.0000339 magnetization
augmentation part 41.6728921 magnetization
Broyden mixing:
rms(total) = 0.67169E-02 rms(broyden)= 0.66630E-02
rms(prec ) = 0.87407E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
3.7940 2.6243 1.7137 1.7137 1.2119 1.2119 1.1416 1.1416 0.7768 0.7768
0.8119 0.5053 0.5053 0.6259 0.3939 0.3939 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78041.40635487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.87718343
PAW double counting = 82381.13325784 -81984.53850821
entropy T*S EENTRO = 0.14517167
eigenvalues EBANDS = -5202.43596871
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.32762146 eV
energy without entropy = -846.47279313 energy(sigma->0) = -846.37601202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.2962290E-02 (-0.7854487E-04)
number of electron 560.0000339 magnetization
augmentation part 41.6722865 magnetization
Broyden mixing:
rms(total) = 0.14330E-01 rms(broyden)= 0.14287E-01
rms(prec ) = 0.16846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2023
4.3366 2.7405 2.4984 1.4788 1.2173 1.2173 1.0587 1.0587 0.7612 0.7612
0.8134 0.8134 0.5054 0.5054 0.6087 0.3943 0.3943 0.4779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78046.35985426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88574076
PAW double counting = 82398.50717589 -82001.91482477
entropy T*S EENTRO = 0.14562213
eigenvalues EBANDS = -5197.49204089
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33058375 eV
energy without entropy = -846.47620588 energy(sigma->0) = -846.37912446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) :-0.6303140E-03 (-0.8843874E-04)
number of electron 560.0000339 magnetization
augmentation part 41.6722697 magnetization
Broyden mixing:
rms(total) = 0.49907E-02 rms(broyden)= 0.48148E-02
rms(prec ) = 0.55807E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
5.0267 2.6805 2.4700 1.2489 1.2489 1.1926 1.0056 1.0056 0.9901 0.9901
0.7302 0.7302 0.5054 0.5054 0.6493 0.5756 0.3943 0.3943 0.4588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78047.42766806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89003870
PAW double counting = 82409.41139081 -82012.82043847
entropy T*S EENTRO = 0.14478664
eigenvalues EBANDS = -5196.42692108
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33121406 eV
energy without entropy = -846.47600070 energy(sigma->0) = -846.37947627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) :-0.4636305E-03 (-0.2742005E-04)
number of electron 560.0000339 magnetization
augmentation part 41.6725515 magnetization
Broyden mixing:
rms(total) = 0.20799E-02 rms(broyden)= 0.20594E-02
rms(prec ) = 0.24998E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
5.6444 2.7088 2.4531 1.4849 1.2430 1.2430 1.0302 1.0302 0.8972 0.8972
0.9316 0.7159 0.7159 0.5055 0.5055 0.7455 0.3943 0.3943 0.5459 0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78048.72395262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89188191
PAW double counting = 82409.33281249 -82012.74100625
entropy T*S EENTRO = 0.14563494
eigenvalues EBANDS = -5195.13464556
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33167769 eV
energy without entropy = -846.47731264 energy(sigma->0) = -846.38022267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2886
total energy-change (2. order) :-0.4296250E-03 (-0.6044271E-05)
number of electron 560.0000339 magnetization
augmentation part 41.6724699 magnetization
Broyden mixing:
rms(total) = 0.15854E-02 rms(broyden)= 0.15786E-02
rms(prec ) = 0.20767E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
6.2453 2.8458 2.5529 1.5550 1.5550 1.2360 1.2360 1.1059 1.1059 0.8621
0.8621 0.7066 0.7066 0.5054 0.5054 0.8189 0.7244 0.3943 0.3943 0.5184
0.4760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78049.38883954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89232033
PAW double counting = 82407.90701626 -82011.31542558
entropy T*S EENTRO = 0.14556608
eigenvalues EBANDS = -5194.47034226
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33210732 eV
energy without entropy = -846.47767340 energy(sigma->0) = -846.38062935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.4070996E-03 (-0.2760782E-05)
number of electron 560.0000339 magnetization
augmentation part 41.6724572 magnetization
Broyden mixing:
rms(total) = 0.79200E-03 rms(broyden)= 0.77943E-03
rms(prec ) = 0.10317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3430
7.1863 2.6384 2.6384 2.6302 1.2361 1.2361 1.2656 1.0465 1.0465 1.0407
0.9076 0.9076 0.7098 0.7098 0.8412 0.5054 0.5054 0.6908 0.3943 0.3943
0.5368 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78049.90273187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89215167
PAW double counting = 82409.75273832 -82013.16162769
entropy T*S EENTRO = 0.14555562
eigenvalues EBANDS = -5193.95619786
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33251442 eV
energy without entropy = -846.47807004 energy(sigma->0) = -846.38103296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1741393E-03 (-0.1395920E-05)
number of electron 560.0000339 magnetization
augmentation part 41.6724524 magnetization
Broyden mixing:
rms(total) = 0.10844E-02 rms(broyden)= 0.10815E-02
rms(prec ) = 0.12705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
7.5424 3.3651 2.5108 2.5108 1.2372 1.2372 1.3154 1.3154 1.0787 1.0787
0.8991 0.8991 0.8735 0.8735 0.7091 0.7091 0.5054 0.5054 0.6743 0.3943
0.3943 0.5393 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78050.16770009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89206892
PAW double counting = 82407.35509865 -82010.76368594
entropy T*S EENTRO = 0.14562790
eigenvalues EBANDS = -5193.69169540
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33268856 eV
energy without entropy = -846.47831646 energy(sigma->0) = -846.38123119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.6728594E-04 (-0.1610020E-05)
number of electron 560.0000339 magnetization
augmentation part 41.6724358 magnetization
Broyden mixing:
rms(total) = 0.68843E-03 rms(broyden)= 0.67744E-03
rms(prec ) = 0.81810E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3917
7.8595 3.4227 2.6216 2.3567 1.9174 1.2478 1.2478 1.0937 1.0937 0.8981
0.8981 0.7099 0.7099 0.5054 0.5054 1.0082 1.0082 0.8864 0.8864 0.7198
0.3943 0.3943 0.5375 0.4774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78050.07692543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89154896
PAW double counting = 82408.26727620 -82011.67601606
entropy T*S EENTRO = 0.14542743
eigenvalues EBANDS = -5193.78166434
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33275584 eV
energy without entropy = -846.47818327 energy(sigma->0) = -846.38123165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1974125E-04 (-0.7262420E-06)
number of electron 560.0000339 magnetization
augmentation part 41.6724312 magnetization
Broyden mixing:
rms(total) = 0.55963E-03 rms(broyden)= 0.55695E-03
rms(prec ) = 0.64649E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
7.7981 3.6112 2.6010 2.1357 2.1357 1.2495 1.2495 1.0510 1.0510 1.0484
1.0484 0.9245 0.9245 0.8913 0.8913 0.7107 0.7107 0.5054 0.5054 0.6744
0.3943 0.3943 0.5401 0.4807 0.4949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78050.14060234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89177047
PAW double counting = 82408.53118122 -82011.93979936
entropy T*S EENTRO = 0.14546404
eigenvalues EBANDS = -5193.71838700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33277558 eV
energy without entropy = -846.47823962 energy(sigma->0) = -846.38126360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.4650276E-05 (-0.2050121E-06)
number of electron 560.0000339 magnetization
augmentation part 41.6724312 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46042.18042640
-Hartree energ DENC = -78050.11405949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.89159817
PAW double counting = 82408.63413188 -82012.04278278
entropy T*S EENTRO = 0.14543237
eigenvalues EBANDS = -5193.74469779
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.33278023 eV
energy without entropy = -846.47821261 energy(sigma->0) = -846.38125769
--------------------------------------------------------------------------------------------------------
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 -90.1078 2 -90.1176 3 -90.1247 4 -89.9147 5 -89.9536
6 -90.1048 7 -90.2391 8 -90.0365 9 -90.0638 10 -89.6636
11 -89.9143 12 -90.2378 13 -90.1020 14 -90.0644 15 -90.2327
16 -90.0777 17 -90.9860 18 -89.9181 19 -90.1902 20 -90.0720
21 -90.2580 22 -90.0158 23 -89.9946 24 -90.5047 25 -89.9192
26 -90.3506 27 -90.0827 28 -91.0980 29 -90.5852 30 -90.4667
31 -90.3144 32 -75.4675 33 -76.1151 34 -75.9894 35 -76.0404
36 -76.4610 37 -75.9522 38 -75.9799 39 -75.5815 40 -75.9838
41 -76.1125 42 -76.0046 43 -75.7010 44 -75.9829 45 -76.2192
46 -75.9576 47 -76.5438 48 -75.4493 49 -75.9176 50 -75.9401
51 -75.8904 52 -76.4480 53 -76.0534 54 -76.0004 55 -76.1318
56 -75.9903 57 -76.1296 58 -76.0000 59 -76.1553 60 -75.9339
61 -75.9020 62 -76.3180 63 -75.4565 64 -76.2849 65 -75.9501
66 -76.7199 67 -76.4925 68 -76.2114 69 -75.9452 70 -76.3790
71 -76.0027 72 -76.2053 73 -75.9962 74 -76.3363 75 -76.0254
76 -76.4667 77 -76.0734 78 -76.1275 79 -75.4532 80 -75.8810
81 -75.9265 82 -76.3120 83 -76.4982 84 -75.9987 85 -75.9787
86 -76.7425 87 -76.0115 88 -76.3526 89 -76.0079 90 -76.2632
91 -75.9480 92 -75.9539 93 -75.9632 94 -76.0535 95 -76.2426
96 -76.2674 97 -76.1139 98 -76.1628 99 -75.7390 100 -75.7470
101 -76.1325 102 -38.9471 103 -40.6908 104 -38.9602 105 -40.6711
106 -38.9292 107 -40.7156 108 -38.9468 109 -40.7236 110 -40.1975
111 -40.2122 112 -40.4122 113 -40.0453 114 -39.9389 115 -40.0475
116 -40.1374 117 -39.8812
E-fermi : -2.2994 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.1985 2.00000
2 -21.6891 2.00000
3 -21.6195 2.00000
4 -21.5155 2.00000
5 -21.4916 2.00000
6 -21.3976 2.00000
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238 -3.4019 2.00000
239 -3.3818 2.00000
240 -3.3655 2.00000
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242 -3.3240 2.00000
243 -3.2936 2.00000
244 -3.2797 2.00000
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246 -3.2068 2.00000
247 -3.1774 2.00000
248 -3.1619 2.00000
249 -3.1548 2.00000
250 -3.1453 2.00000
251 -3.1242 2.00000
252 -3.1111 2.00000
253 -3.0779 2.00000
254 -3.0648 2.00000
255 -3.0328 2.00000
256 -3.0032 2.00001
257 -2.9910 2.00001
258 -2.9577 2.00003
259 -2.9552 2.00004
260 -2.9460 2.00005
261 -2.9327 2.00007
262 -2.8886 2.00025
263 -2.8803 2.00032
264 -2.8544 2.00062
265 -2.8491 2.00071
266 -2.7960 2.00250
267 -2.7606 2.00527
268 -2.7358 2.00850
269 -2.7017 2.01542
270 -2.6613 2.02815
271 -2.6571 2.02978
272 -2.5949 2.05731
273 -2.5445 2.07092
274 -2.5371 2.07049
275 -2.5039 2.05464
276 -2.4877 2.03589
277 -2.4537 1.96479
278 -2.4488 1.95031
279 -2.4036 1.76287
280 -2.3898 1.68510
281 2.6705 -0.00000
282 3.1194 0.00000
283 3.6512 0.00000
284 4.0374 0.00000
285 4.3777 0.00000
286 4.4011 0.00000
287 4.5170 0.00000
288 4.5807 0.00000
289 4.6628 0.00000
290 4.8378 0.00000
291 4.9487 0.00000
292 5.0372 0.00000
293 5.1111 0.00000
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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 57483.78234 57431.11736-68872.90791 0.97388 304.78737 -141.16972
Hartree 67587.18104 67208.55445-56745.47994 28.59174 300.76052 -33.67847
E(xc) -2611.06999 -2609.34476 -2610.74608 0.78127 -0.16811 -0.32762
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n-local -803.33951 -795.13473 -778.71681 -9.27604 -0.62687 -4.34827
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Kinetic 10559.04779 10467.06958 10424.44213 -6.66545 4.88264 46.68690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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Total -15.8067108 -25.3663357 -42.2646914 8.4927873 0.3645563 2.6764905
in kB -11.3846512 -18.2698912 -30.4407905 6.1168590 0.2625686 1.9277199
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VOLUME and BASIS-vectors are now :
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energy-cutoff : 400.00
volume of cell : 2224.50
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-----------------------------------------------------------------------------------------------
-.953E+02 -.790E+02 0.552E+02 0.789E-12 -.105E-11 -.222E-11 0.954E+02 0.790E+02 -.554E+02 0.412E-02 -.735E-02 0.152E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.034173 0.046879 0.010931
3.59852 1.21201 7.19910 -0.065899 -0.053859 0.023091
2.95680 0.87378 14.27474 -0.014316 0.022093 0.288327
0.93550 3.87752 3.50982 -0.017871 -0.008687 0.087112
0.86725 3.72603 10.84013 -0.155405 0.360535 -0.632843
3.38170 3.61775 5.35951 0.015971 0.014449 0.069829
3.33559 3.40486 12.57762 0.042401 0.136952 0.088687
1.21249 6.15458 8.95201 -0.046841 -0.149232 0.110120
3.65594 6.08705 7.18763 0.014857 0.022589 0.119004
3.09914 5.80221 14.39393 -0.228571 -0.028493 -0.310480
1.06302 8.73520 3.43736 0.015673 -0.008520 0.092353
0.81718 8.54004 10.86348 0.293648 -0.104492 -0.036332
3.46113 8.49872 5.35635 -0.002007 -0.050019 0.093773
3.32958 8.19981 12.62489 -0.168546 -0.061160 -0.062569
6.04509 1.69179 9.06343 0.063605 -0.082112 -0.232850
8.42924 0.96791 7.22369 0.072602 -0.006959 -0.009401
7.90295 1.20657 14.46579 -0.167947 -0.036329 -0.019018
5.77098 3.59982 3.48316 0.012406 0.023725 0.073785
5.80366 4.14238 10.80307 -0.203727 0.881372 -0.283137
8.20936 3.39079 5.37960 0.034222 -0.000373 0.098410
8.12416 3.44633 12.55828 -0.026010 0.035880 0.064964
6.11699 6.61877 9.02632 -0.052554 -0.069779 0.109394
8.49158 5.89577 7.15046 -0.003305 0.034284 0.090716
7.90307 6.41083 15.31522 0.276049 0.170865 -0.097059
5.84218 8.47711 3.46119 0.000072 0.013284 0.082790
5.70641 9.01642 10.85556 0.364429 -0.676200 0.478695
8.30775 8.28976 5.30811 0.003591 -0.012811 0.120259
8.14614 8.34204 12.77442 -0.079005 -0.182859 0.136698
9.38504 3.77650 15.24522 0.056376 0.213322 0.049796
5.25696 2.20540 15.28402 -0.018955 -0.198101 -0.096632
5.78901 4.91719 16.85049 0.004624 -0.033643 -0.120476
0.65333 0.17188 2.42458 -0.009934 -0.011685 -0.032809
0.74994 0.30361 10.27605 -0.112898 0.004220 -0.061264
2.89341 2.36961 6.29161 -0.003318 0.039035 -0.018270
2.95696 1.84305 12.95633 -0.043255 -0.090899 -0.130746
1.46045 2.64167 2.52413 0.009185 0.007550 -0.042515
1.47769 2.71859 9.72552 -0.027081 -0.103717 -0.034264
4.03057 4.79419 6.27937 0.009880 -0.111076 -0.061294
3.45495 4.29701 13.93859 -0.062326 -0.135016 -0.130521
4.48867 3.03385 4.31613 0.055887 -0.022547 -0.049024
4.32554 3.67707 11.26406 -0.473526 -0.668777 1.209701
2.12600 4.26732 4.55778 -0.073366 0.018859 -0.052696
1.88960 3.96702 12.04250 -0.036452 -0.057400 -0.020731
2.56083 0.70821 8.35057 0.037317 -0.001039 -0.022826
1.46938 0.71182 14.93338 0.029096 -0.009167 -0.080775
0.09234 1.43359 7.87808 -0.020874 0.025081 -0.032082
8.73524 2.25348 15.42487 0.043893 -0.032861 0.025155
0.45069 5.09392 2.57366 0.007197 -0.002524 -0.018567
0.64666 5.15975 10.10701 -0.252337 0.125188 -0.360363
2.96019 7.25541 6.28748 -0.023978 0.084448 -0.069806
3.65491 6.71636 13.16159 -0.072046 0.027150 -0.139513
1.57142 7.45479 2.50207 0.003228 -0.012783 -0.034132
1.35941 7.60751 9.65855 -0.037483 0.097998 0.045765
4.06550 9.69238 6.28906 0.017936 -0.061804 -0.040492
3.64493 9.21070 13.85832 0.016545 0.018570 0.006693
4.59993 7.91068 4.35144 0.058144 0.007892 -0.044609
4.24174 8.50351 11.33393 0.356098 0.211802 -0.424881
2.23129 9.13437 4.50555 -0.069204 0.022176 -0.054088
1.77554 8.43523 12.17781 0.087120 0.058799 0.040684
2.65578 5.64968 8.40041 0.027282 0.020057 -0.057323
0.23574 6.28246 7.66394 0.003992 0.045551 -0.059372
8.97561 5.25069 15.90541 0.027197 0.106699 -0.030205
5.39286 9.64919 2.45196 0.026045 -0.018618 -0.027571
5.56414 0.80571 10.34677 0.076145 -0.048487 0.256968
7.92117 1.92295 6.01240 -0.025128 0.062780 -0.025331
7.61709 1.95848 13.03061 0.009039 -0.013839 0.051483
6.29447 2.33133 2.54012 -0.008396 -0.006120 -0.032393
6.37552 3.18754 9.61375 0.063862 -0.055089 0.198878
8.52188 4.35878 6.64657 -0.009404 -0.109871 -0.088979
8.94780 4.18309 13.72776 -0.028107 -0.023476 -0.026146
9.45771 3.23266 4.35854 0.092215 -0.017011 -0.077840
9.17844 3.20512 11.41567 1.181642 -0.329669 -1.825896
6.93539 3.97313 4.56129 -0.069359 0.019436 -0.051142
6.83838 4.25916 12.05445 0.021467 0.010854 0.007045
7.34988 0.97375 8.43341 -0.100939 0.029074 0.070798
6.48923 1.05540 15.30373 -0.125916 0.082431 -0.021957
4.90850 1.83569 7.92020 0.042754 0.015762 0.058662
3.82801 1.46268 15.53969 0.000649 0.051428 -0.188819
5.35614 4.78866 2.48025 0.012958 0.009961 -0.045923
5.68422 5.66589 10.26642 -0.196394 0.030603 -0.320090
8.00619 6.80270 5.89388 -0.017715 0.076832 -0.068966
8.04448 6.99423 13.74862 -0.024007 0.073198 0.141047
6.33458 7.19421 2.52223 0.011688 0.002779 -0.030547
6.27448 8.11851 9.63065 -0.020846 0.121679 -0.058100
8.62408 9.22829 6.60010 0.003590 -0.070316 -0.058735
8.58983 9.53430 13.92948 -0.029164 0.070850 0.026832
9.55504 8.15649 4.28762 0.093855 -0.006188 -0.073632
9.08290 8.09782 11.38952 -0.938798 0.282313 1.987257
7.03777 8.88650 4.49301 -0.086348 0.049989 -0.076004
6.70934 8.84195 12.16617 0.032692 0.030980 0.031216
7.51958 6.08489 8.43223 -0.004841 -0.013717 -0.026228
6.45403 5.71796 15.56002 -0.071251 -0.051269 0.028601
5.02470 6.66391 7.83341 -0.031904 0.016542 -0.080187
3.95386 5.93170 15.76141 -0.115045 0.459447 1.044983
5.33049 3.42545 16.33298 0.149566 -0.014139 0.086419
5.27478 2.69307 13.69769 0.030006 -0.073023 0.134183
8.11838 7.63397 16.39775 0.096922 -0.065191 -0.071879
1.16901 3.57929 15.76041 -0.018498 0.061881 -0.013436
1.57414 6.32241 14.65036 -0.029190 0.098185 -0.185757
6.99981 4.53371 17.93987 0.144765 -0.016942 -0.037911
4.75923 5.71221 17.90927 0.359673 -0.100504 0.790666
0.96103 1.11568 2.52083 -0.000730 -0.003660 0.005249
1.90207 2.92574 1.70741 0.006539 -0.012119 0.018703
0.89076 5.98822 2.57460 -0.000976 -0.008758 0.010677
2.00258 7.70348 1.66802 0.000762 -0.009904 0.034468
5.72800 0.84158 2.53904 0.001330 -0.013605 -0.012522
6.67070 2.59686 1.68494 0.001206 -0.006076 0.023173
5.73064 5.71084 2.54542 0.005628 -0.007113 0.007918
6.72419 7.44694 1.66909 0.007759 -0.013364 0.030608
5.96741 2.23139 13.16781 -0.073589 0.070483 0.069507
0.79431 0.15526 14.49740 -0.017602 0.000151 0.017135
7.49576 8.37350 16.29734 0.023257 0.084358 0.068866
1.43497 2.63687 15.78818 0.027126 -0.005275 0.007202
1.08651 6.00005 15.42677 -0.057018 -0.059188 0.098452
7.75536 5.14293 17.97337 0.104088 -0.036151 -0.030522
5.11848 5.70269 18.82753 -0.165779 -0.078300 -0.606554
3.64184 6.38264 16.58774 0.182404 -0.337395 -0.756698
-----------------------------------------------------------------------------------
total drift: 0.029505 0.004742 0.036713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.3327802334 eV
energy without entropy= -846.4782126076 energy(sigma->0) = -846.38125769
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.477 2.016
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 1.002 0.517 2.152
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 0.998 0.527 2.151
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.948 0.472 2.039
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
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 0.618 0.932 0.457 2.006
25 0.629 0.983 0.501 2.112
26 0.616 0.967 0.503 2.086
27 0.617 0.981 0.519 2.116
28 0.598 0.882 0.424 1.904
29 0.623 0.959 0.477 2.060
30 0.621 0.960 0.482 2.063
31 0.609 0.919 0.451 1.979
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 2.978 0.006 4.220
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 3.005 0.006 4.248
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.218
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.240 2.967 0.010 4.217
46 1.230 3.006 0.005 4.241
47 1.237 2.965 0.006 4.208
48 1.239 2.973 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 2.987 0.007 4.235
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.233 2.994 0.005 4.232
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.240 2.952 0.006 4.198
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.997 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.261
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 1.240 2.949 0.006 4.195
77 1.231 3.005 0.005 4.241
78 1.243 2.968 0.007 4.219
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 2.956 0.004 4.189
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 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.955 0.006 4.198
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 2.976 0.006 4.222
93 1.230 3.008 0.005 4.243
94 1.240 2.987 0.009 4.236
95 1.227 2.998 0.004 4.230
96 1.246 2.974 0.010 4.231
97 1.245 2.950 0.011 4.206
98 1.246 2.957 0.011 4.213
99 1.242 2.967 0.010 4.220
100 1.246 2.945 0.011 4.202
101 1.248 2.937 0.011 4.196
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 0.153
111 0.148 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 0.151 0.006 0.000 0.158
115 0.153 0.006 0.000 0.160
116 0.150 0.005 0.000 0.156
117 0.143 0.005 0.000 0.149
--------------------------------------------------
tot 108.11 239.27 16.09 363.48
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1067.135
User time (sec): 837.010
System time (sec): 230.125
Elapsed time (sec): 1067.567
Maximum memory used (kb): 951600.
Average memory used (kb): N/A
Minor page faults: 321148
Major page faults: 0
Voluntary context switches: 26082