./iterations/neb0_image07_iter5_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 2025.06.30 20:52:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.124 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.369 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63
3 0.304 0.089 0.609- 55 1.62 45 1.63 35 1.64 78 1.65
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 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 0.320 0.596 0.615- 39 1.63 99 1.63 51 1.64 94 1.67
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 0.840 0.539- 51 1.61 57 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 0.813 0.122 0.617- 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 0.353 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.628 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.657 0.652- 97 1.63 92 1.64 82 1.66 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.652- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.606 0.493 0.713- 100 1.61 92 1.62 95 1.63 101 2.20
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 0.305 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 0.355 0.440 0.595- 10 1.63 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 0.406 0.514- 5 1.60 7 1.64
44 0.263 0.073 0.356- 1 1.63 2 1.63
45 0.151 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.688 0.561- 14 1.61 10 1.64
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.373 0.944 0.592- 3 1.62 14 1.63
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 0.183 0.867 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 0.930 0.543 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.782 0.200 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 0.917 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 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.395 0.149 0.663- 30 1.62 3 1.65
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.828 0.719 0.586- 28 1.65 24 1.66
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.981 0.837 0.183- 27 1.62 11 1.62
88 0.932 0.831 0.486- 12 1.63 28 1.68
89 0.722 0.912 0.192- 27 1.62 25 1.63
90 0.689 0.908 0.519- 28 1.64 26 1.66
91 0.772 0.624 0.360- 22 1.61 23 1.62
92 0.673 0.572 0.659- 31 1.62 24 1.64
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.614 0.678- 117 1.23 10 1.67
95 0.568 0.335 0.698- 30 1.60 31 1.63
96 0.543 0.274 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.63
98 0.121 0.365 0.673- 113 0.98 29 1.62
99 0.163 0.649 0.624- 114 0.98 10 1.63
100 0.722 0.458 0.760- 115 0.96 31 1.61
101 0.479 0.610 0.773- 116 1.08 31 2.20
102 0.099 0.114 0.108- 32 1.00
103 0.195 0.300 0.073- 36 0.97
104 0.091 0.615 0.110- 48 1.00
105 0.206 0.791 0.071- 52 0.97
106 0.588 0.086 0.108- 63 1.00
107 0.685 0.266 0.072- 67 0.97
108 0.588 0.586 0.109- 79 1.00
109 0.690 0.764 0.071- 83 0.97
110 0.614 0.231 0.562- 96 0.98
111 0.082 0.017 0.619- 45 0.98
112 0.769 0.859 0.695- 97 0.97
113 0.147 0.268 0.674- 98 0.98
114 0.113 0.615 0.657- 99 0.98
115 0.804 0.509 0.768- 100 0.96
116 0.532 0.576 0.811- 101 1.08
117 0.363 0.692 0.716- 94 1.23
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
0.303965080 0.089008610 0.609210330
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341723780 0.349022440 0.536931730
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320499810 0.595971130 0.615228020
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341356870 0.840434320 0.538865080
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813033770 0.121531170 0.616562310
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833871810 0.353408810 0.536096930
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816782590 0.657251910 0.652095260
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836758710 0.856017620 0.544994350
0.964797380 0.387970630 0.650657540
0.544523270 0.215552940 0.651801160
0.605960590 0.493143880 0.713039600
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.305120300 0.187841580 0.552669910
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355278080 0.439917230 0.595254640
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193568350 0.406217610 0.514184060
0.262802610 0.072679470 0.356440280
0.151241100 0.073711230 0.637101300
0.009476160 0.147120430 0.336272340
0.896304890 0.230713550 0.657835350
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375600710 0.687982490 0.561128750
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373271870 0.943501380 0.591875040
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182500160 0.866581570 0.519696500
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.930207150 0.542952820 0.677603000
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782235600 0.200294210 0.555882340
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917067830 0.429296750 0.586198330
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701590570 0.436550310 0.514644950
0.754273190 0.099930330 0.359976310
0.668044270 0.096579440 0.651224510
0.503729170 0.188385610 0.338070050
0.394667150 0.149009430 0.662931730
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828303840 0.718692350 0.586315350
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885824720 0.978252110 0.593448250
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689102110 0.907937110 0.519371030
0.771688900 0.624455430 0.359925960
0.672949030 0.572335910 0.658879400
0.515654500 0.683876040 0.334365410
0.400877310 0.614182740 0.677845860
0.567794880 0.334688550 0.697812170
0.543487050 0.273580190 0.585921100
0.830295640 0.780787720 0.698974210
0.120830370 0.365430010 0.672513740
0.162718240 0.648623010 0.623736750
0.722432410 0.458333670 0.759552420
0.478809220 0.609844290 0.773268070
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
0.614153220 0.230815880 0.561869020
0.081551630 0.016686350 0.618707190
0.769072330 0.859021810 0.695136380
0.146908280 0.268304350 0.673610060
0.112527470 0.615268730 0.656997500
0.803931500 0.509341500 0.768092220
0.531710330 0.575649900 0.811379770
0.363191280 0.691542330 0.716465120
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
0.30396508 0.08900861 0.60921033
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34172378 0.34902244 0.53693173
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32049981 0.59597113 0.61522802
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34135687 0.84043432 0.53886508
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81303377 0.12153117 0.61656231
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83387181 0.35340881 0.53609693
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81678259 0.65725191 0.65209526
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83675871 0.85601762 0.54499435
0.96479738 0.38797063 0.65065754
0.54452327 0.21555294 0.65180116
0.60596059 0.49314388 0.71303960
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30512030 0.18784158 0.55266991
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35527808 0.43991723 0.59525464
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19356835 0.40621761 0.51418406
0.26280261 0.07267947 0.35644028
0.15124110 0.07371123 0.63710130
0.00947616 0.14712043 0.33627234
0.89630489 0.23071355 0.65783535
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37560071 0.68798249 0.56112875
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37327187 0.94350138 0.59187504
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18250016 0.86658157 0.51969650
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.93020715 0.54295282 0.67760300
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78223560 0.20029421 0.55588234
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91706783 0.42929675 0.58619833
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70159057 0.43655031 0.51464495
0.75427319 0.09993033 0.35997631
0.66804427 0.09657944 0.65122451
0.50372917 0.18838561 0.33807005
0.39466715 0.14900943 0.66293173
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82830384 0.71869235 0.58631535
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88582472 0.97825211 0.59344825
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68910211 0.90793711 0.51937103
0.77168890 0.62445543 0.35992596
0.67294903 0.57233591 0.65887940
0.51565450 0.68387604 0.33436541
0.40087731 0.61418274 0.67784586
0.56779488 0.33468855 0.69781217
0.54348705 0.27358019 0.58592110
0.83029564 0.78078772 0.69897421
0.12083037 0.36543001 0.67251374
0.16271824 0.64862301 0.62373675
0.72243241 0.45833367 0.75955242
0.47880922 0.60984429 0.77326807
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
0.61415322 0.23081588 0.56186902
0.08155163 0.01668635 0.61870719
0.76907233 0.85902181 0.69513638
0.14690828 0.26830435 0.67361006
0.11252747 0.61526873 0.65699750
0.80393150 0.50934150 0.76809222
0.53171033 0.57564990 0.81137977
0.36319128 0.69154233 0.71646512
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96193301 0.86732838 14.27238466
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32986586 3.40098634 12.57906475
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12305271 5.80733340 14.41336518
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32629058 8.18946095 12.62435866
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92246123 1.18423861 14.44462450
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12551376 3.44372854 12.55950733
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.95899093 6.40447293 15.27707908
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15364463 8.34130961 12.76795323
9.40129441 3.78050997 15.24339664
5.30600899 2.10041682 15.27018900
5.90467390 4.80535177 16.70486358
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97318984 1.83038846 12.94777380
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46194330 4.28669426 13.94543522
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88619194 3.95831438 12.04613962
2.56083273 0.70821201 8.35056882
1.47374168 0.71826581 14.92580538
0.09233874 1.43358855 7.87808077
8.73388167 2.24814666 15.41155607
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65997351 6.70392154 13.14594479
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63728055 9.19377937 13.86625904
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77833996 8.44424812 12.17528330
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06423614 5.29070602 15.87466625
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62235400 1.95173088 13.02303358
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93620240 4.18320491 13.73326689
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83652302 4.25388592 12.05693720
7.34987933 0.97375311 8.43340980
6.50963714 0.94110097 15.25667943
4.90849823 1.83568967 7.92019695
3.84576300 1.45199557 15.53095243
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.07125767 7.00316824 13.73600840
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63175954 9.53240160 13.90311570
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71483147 8.84722974 12.16765829
7.51958358 6.08489354 8.43223021
6.55743069 5.57702425 15.43601574
5.02470246 6.66390697 7.83340583
3.90627679 5.98479316 15.88035590
5.53277501 3.26131233 16.34812022
5.29591173 2.66585292 13.72677204
8.09066641 7.60824540 16.37534412
1.17740979 3.56086696 15.75543670
1.58557860 6.32039017 14.61270498
7.03961258 4.46614995 17.79455104
4.66567026 5.94251791 18.11587690
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
5.98450550 2.24914380 13.16328760
0.79466518 0.16259713 14.49487406
7.49408689 8.37058340 16.28543267
1.43152129 2.61444344 15.78112093
1.09650368 5.99537539 15.39192719
7.83376579 4.96318657 17.99461874
5.18115560 5.60931683 19.00874561
3.53905205 6.73860976 16.78511556
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426139. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12073. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4227826E+04 (-0.2384992E+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 = 46072.79057327
-Hartree energ DENC = -76197.36525332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.92393843
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02242213
eigenvalues EBANDS = -1919.60530234
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.82629457 eV
energy without entropy = 4227.80387244 energy(sigma->0) = 4227.81882052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3366
total energy-change (2. order) :-0.4651442E+04 (-0.4551380E+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 = 46072.79057327
-Hartree energ DENC = -76197.36525332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.92393843
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.00619347
eigenvalues EBANDS = -6571.03094913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.61558087 eV
energy without entropy = -423.62177435 energy(sigma->0) = -423.61764537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5159496E+03 (-0.5136354E+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 = 46072.79057327
-Hartree energ DENC = -76197.36525332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.92393843
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01160681
eigenvalues EBANDS = -7086.98591432
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.56513273 eV
energy without entropy = -939.57673953 energy(sigma->0) = -939.56900166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.1243968E+02 (-0.1239343E+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 = 46072.79057327
-Hartree energ DENC = -76197.36525332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.92393843
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -7099.42558109
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.00481046 eV
energy without entropy = -952.01640631 energy(sigma->0) = -952.00867574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4043908E+00 (-0.4038828E+00)
number of electron 560.0000329 magnetization
augmentation part 51.8261816 magnetization
Broyden mixing:
rms(total) = 0.81142E+01 rms(broyden)= 0.81086E+01
rms(prec ) = 0.84270E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -76197.36525332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1715.92393843
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159585
eigenvalues EBANDS = -7099.82997193
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -952.40920130 eV
energy without entropy = -952.42079714 energy(sigma->0) = -952.41306658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1079141E+03 (-0.4711862E+02)
number of electron 560.0000281 magnetization
augmentation part 42.1179227 magnetization
Broyden mixing:
rms(total) = 0.37632E+01 rms(broyden)= 0.37608E+01
rms(prec ) = 0.37962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
1.1287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -77507.79213284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.65408801
PAW double counting = 45820.22280443 -45423.49763141
entropy T*S EENTRO = 0.01159592
eigenvalues EBANDS = -5741.60161641
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.49514805 eV
energy without entropy = -844.50674397 energy(sigma->0) = -844.49901335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3498
total energy-change (2. order) : 0.5153367E+00 (-0.1444655E+01)
number of electron 560.0000279 magnetization
augmentation part 41.5005200 magnetization
Broyden mixing:
rms(total) = 0.14625E+01 rms(broyden)= 0.14623E+01
rms(prec ) = 0.14908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
1.2719 1.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -77714.08086339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.24626330
PAW double counting = 65240.33457615 -64843.16414348
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5545.83498400
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.97981134 eV
energy without entropy = -843.99140716 energy(sigma->0) = -843.98367661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.3495586E+00 (-0.9408258E-01)
number of electron 560.0000280 magnetization
augmentation part 41.6712323 magnetization
Broyden mixing:
rms(total) = 0.60178E+00 rms(broyden)= 0.60177E+00
rms(prec ) = 0.61930E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5438
1.0802 1.0802 2.4710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -77817.52012489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.35216403
PAW double counting = 75262.88782082 -74865.81863699
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5446.05081578
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.63025271 eV
energy without entropy = -843.64184853 energy(sigma->0) = -843.63411799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.5207176E-01 (-0.4112925E-01)
number of electron 560.0000280 magnetization
augmentation part 41.6257729 magnetization
Broyden mixing:
rms(total) = 0.87480E-01 rms(broyden)= 0.87434E-01
rms(prec ) = 0.99899E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4641
2.5205 1.2823 0.9906 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -77942.55385199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1818.90340181
PAW double counting = 82947.69751856 -82551.10203470
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5326.04255471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57818095 eV
energy without entropy = -843.58977677 energy(sigma->0) = -843.58204622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) : 0.2901816E-02 (-0.6571671E-02)
number of electron 560.0000280 magnetization
augmentation part 41.5765275 magnetization
Broyden mixing:
rms(total) = 0.60090E-01 rms(broyden)= 0.60062E-01
rms(prec ) = 0.70052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3977
2.5605 1.6381 1.0114 1.0114 0.7672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -77969.79224549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.61700311
PAW double counting = 82727.97622799 -82331.38119596
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5299.51440887
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57527913 eV
energy without entropy = -843.58687495 energy(sigma->0) = -843.57914441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) : 0.4668766E-02 (-0.7983456E-03)
number of electron 560.0000280 magnetization
augmentation part 41.5867981 magnetization
Broyden mixing:
rms(total) = 0.31252E-01 rms(broyden)= 0.31248E-01
rms(prec ) = 0.42114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
2.5288 2.1983 1.0019 1.0019 1.0205 1.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -77985.87003970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.78647058
PAW double counting = 82460.00454189 -82063.31117837
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5283.69974485
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57061037 eV
energy without entropy = -843.58220619 energy(sigma->0) = -843.57447564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3728891E-02 (-0.5284992E-03)
number of electron 560.0000280 magnetization
augmentation part 41.5867172 magnetization
Broyden mixing:
rms(total) = 0.11951E-01 rms(broyden)= 0.11941E-01
rms(prec ) = 0.23177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
3.0085 2.5022 1.1738 1.1738 0.9181 0.9465 0.9465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78004.49055372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.92886610
PAW double counting = 82154.42546295 -81757.67026213
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5265.27973476
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56688148 eV
energy without entropy = -843.57847729 energy(sigma->0) = -843.57074675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.4031362E-03 (-0.4660856E-03)
number of electron 560.0000280 magnetization
augmentation part 41.5911839 magnetization
Broyden mixing:
rms(total) = 0.13516E-01 rms(broyden)= 0.13509E-01
rms(prec ) = 0.18319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
3.0795 2.5506 1.1576 1.1576 1.2627 1.1569 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78022.74587890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.02880656
PAW double counting = 82035.72653559 -81638.91787751
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5247.17821043
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.56728461 eV
energy without entropy = -843.57888043 energy(sigma->0) = -843.57114989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.3743933E-02 (-0.2978689E-03)
number of electron 560.0000280 magnetization
augmentation part 41.5899559 magnetization
Broyden mixing:
rms(total) = 0.86599E-02 rms(broyden)= 0.86501E-02
rms(prec ) = 0.11896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4797
3.2003 2.5367 1.7841 1.0688 1.0688 1.0047 0.8920 0.8920 0.8696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78032.60053406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.05476014
PAW double counting = 82096.92128697 -81700.12045745
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5237.34542423
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57102855 eV
energy without entropy = -843.58262436 energy(sigma->0) = -843.57489382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3151153E-02 (-0.5203544E-04)
number of electron 560.0000280 magnetization
augmentation part 41.5884279 magnetization
Broyden mixing:
rms(total) = 0.43558E-02 rms(broyden)= 0.43535E-02
rms(prec ) = 0.68749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
4.8276 2.7853 2.4473 1.0978 1.0978 1.0921 1.0921 0.9461 0.8660 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78039.34929894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08199518
PAW double counting = 82153.98169310 -81757.18677771
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5230.62113140
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57417970 eV
energy without entropy = -843.58577552 energy(sigma->0) = -843.57804497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3554806E-02 (-0.7327380E-04)
number of electron 560.0000280 magnetization
augmentation part 41.5871390 magnetization
Broyden mixing:
rms(total) = 0.34418E-02 rms(broyden)= 0.34384E-02
rms(prec ) = 0.41711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
5.6960 2.7970 2.4956 1.0550 1.0550 1.1932 1.1590 1.0094 1.0094 0.8633
0.8633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78047.09097094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10120772
PAW double counting = 82188.20395234 -81791.41319313
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5222.89807058
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57773450 eV
energy without entropy = -843.58933032 energy(sigma->0) = -843.58159978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3129
total energy-change (2. order) :-0.1164091E-02 (-0.2118936E-04)
number of electron 560.0000280 magnetization
augmentation part 41.5869706 magnetization
Broyden mixing:
rms(total) = 0.25790E-02 rms(broyden)= 0.25775E-02
rms(prec ) = 0.30431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6972
5.9314 2.7914 2.4715 1.6567 1.1048 1.1048 1.0219 1.0219 1.0137 0.8787
0.8165 0.5533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78048.45936558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.10101194
PAW double counting = 82182.06631084 -81785.27528974
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5221.53090613
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57889860 eV
energy without entropy = -843.59049441 energy(sigma->0) = -843.58276387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) :-0.7629417E-03 (-0.4595920E-05)
number of electron 560.0000280 magnetization
augmentation part 41.5873652 magnetization
Broyden mixing:
rms(total) = 0.15546E-02 rms(broyden)= 0.15541E-02
rms(prec ) = 0.19218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7866
6.5933 2.9426 2.5449 2.2136 0.9734 0.9734 1.1262 1.1262 1.1003 0.9258
0.9258 0.8901 0.8901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78048.87903226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09534131
PAW double counting = 82167.76250629 -81770.96993194
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5221.10788502
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.57966154 eV
energy without entropy = -843.59125735 energy(sigma->0) = -843.58352681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.6520421E-03 (-0.3086324E-05)
number of electron 560.0000280 magnetization
augmentation part 41.5876390 magnetization
Broyden mixing:
rms(total) = 0.73465E-03 rms(broyden)= 0.73410E-03
rms(prec ) = 0.92678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8621
7.5512 3.5368 2.6249 2.4554 1.0415 1.0415 1.1282 1.1282 1.0685 1.0685
0.9063 0.9063 0.8064 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78049.37099027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09105258
PAW double counting = 82164.00871211 -81767.21583786
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.61259023
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58031358 eV
energy without entropy = -843.59190940 energy(sigma->0) = -843.58417885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1965607E-03 (-0.2372129E-05)
number of electron 560.0000280 magnetization
augmentation part 41.5877259 magnetization
Broyden mixing:
rms(total) = 0.51877E-03 rms(broyden)= 0.51800E-03
rms(prec ) = 0.60151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8369
7.7113 3.6919 2.6791 2.4338 1.2918 1.1819 1.1819 0.9976 0.9976 1.0219
1.0219 0.8777 0.8777 0.7936 0.7936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78049.56261859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09083232
PAW double counting = 82162.71743876 -81765.92467170
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.42083102
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58051014 eV
energy without entropy = -843.59210596 energy(sigma->0) = -843.58437541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.5131718E-04 (-0.8966937E-06)
number of electron 560.0000280 magnetization
augmentation part 41.5875779 magnetization
Broyden mixing:
rms(total) = 0.51121E-03 rms(broyden)= 0.51104E-03
rms(prec ) = 0.55663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
7.8089 3.7859 2.8094 2.4222 1.7972 0.9856 0.9856 1.1829 1.1829 1.0929
0.9559 0.9559 0.9759 0.8300 0.8300 0.7915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78049.57330174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09275697
PAW double counting = 82164.38015245 -81767.58721627
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.41229295
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58056146 eV
energy without entropy = -843.59215727 energy(sigma->0) = -843.58442673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2762418E-04 (-0.2579616E-06)
number of electron 560.0000280 magnetization
augmentation part 41.5876026 magnetization
Broyden mixing:
rms(total) = 0.35191E-03 rms(broyden)= 0.35188E-03
rms(prec ) = 0.38114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
8.0326 4.4290 2.8626 2.4391 2.2041 1.0285 1.0285 1.0659 1.0659 1.1416
1.0851 1.0851 1.0410 0.8768 0.8768 0.8297 0.8297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78049.55439443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09288420
PAW double counting = 82164.92515370 -81768.13160760
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.43196503
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58058908 eV
energy without entropy = -843.59218490 energy(sigma->0) = -843.58445435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.1188339E-04 (-0.1905260E-06)
number of electron 560.0000280 magnetization
augmentation part 41.5875904 magnetization
Broyden mixing:
rms(total) = 0.16453E-03 rms(broyden)= 0.16441E-03
rms(prec ) = 0.18097E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8544
7.8927 4.6775 2.8817 2.4827 2.3616 1.4324 1.0264 1.0264 1.1281 1.1281
1.0451 1.0451 1.0534 0.9249 0.9249 0.7857 0.7857 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78049.55617135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09329491
PAW double counting = 82165.41832678 -81768.62468219
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.43070920
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58060096 eV
energy without entropy = -843.59219678 energy(sigma->0) = -843.58446624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2393375E-05 (-0.7776024E-07)
number of electron 560.0000280 magnetization
augmentation part 41.5875904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46072.79057327
-Hartree energ DENC = -78049.56069651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.09353573
PAW double counting = 82165.32592119 -81768.53238298
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5220.42632087
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -843.58060336 eV
energy without entropy = -843.59219918 energy(sigma->0) = -843.58446863
--------------------------------------------------------------------------------------------------------
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 -90.2371 2 -90.2662 3 -90.1346 4 -89.9927 5 -90.0051
6 -90.2252 7 -90.3000 8 -90.1401 9 -90.2158 10 -89.7791
11 -89.9687 12 -90.3217 13 -90.2135 14 -90.1036 15 -90.3777
16 -90.2457 17 -91.0196 18 -90.0057 19 -90.2938 20 -90.1955
21 -90.3204 22 -90.1754 23 -90.1472 24 -90.6037 25 -89.9869
26 -90.4614 27 -90.1916 28 -91.1284 29 -90.6755 30 -90.4247
31 -90.6653 32 -75.4977 33 -76.2120 34 -76.1367 35 -75.9487
36 -76.5119 37 -76.0436 38 -76.1324 39 -75.7514 40 -76.0826
41 -76.1720 42 -76.0907 43 -75.6896 44 -76.1414 45 -76.2267
46 -76.1457 47 -76.5519 48 -75.5253 49 -75.9441 50 -76.0923
51 -75.9246 52 -76.4894 53 -76.1454 54 -76.1450 55 -76.1068
56 -76.0719 57 -76.1845 58 -76.0722 59 -76.2242 60 -76.0814
61 -76.0418 62 -76.3742 63 -75.5255 64 -76.4002 65 -76.1195
66 -76.7741 67 -76.5599 68 -76.3383 69 -76.1025 70 -76.4515
71 -76.0930 72 -76.2560 73 -76.0755 74 -76.4261 75 -76.2131
76 -76.5841 77 -76.2371 78 -76.2189 79 -75.5518 80 -76.0274
81 -76.0814 82 -76.4799 83 -76.5502 84 -76.1518 85 -76.1425
86 -76.8128 87 -76.0721 88 -76.4326 89 -76.0594 90 -76.3485
91 -76.1311 92 -76.3012 93 -76.1446 94 -75.7528 95 -76.4760
96 -76.2633 97 -76.2027 98 -76.1894 99 -75.6943 100 -75.8917
101 -74.5386 102 -38.9857 103 -40.7309 104 -39.0242 105 -40.6983
106 -38.9957 107 -40.7703 108 -39.0278 109 -40.7612 110 -40.2764
111 -40.2309 112 -40.4412 113 -40.0439 114 -39.8052 115 -40.3598
116 -37.7272 117 -38.4581
E-fermi : -0.9681 XC(G=0): -6.1492 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.8042 2.00000
3 -21.6927 2.00000
4 -21.6102 2.00000
5 -21.5944 2.00000
6 -21.4870 2.00000
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21 -20.8814 2.00000
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205 -4.2271 2.00000
206 -4.2164 2.00000
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210 -4.1311 2.00000
211 -4.1093 2.00000
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215 -3.9662 2.00000
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250 -3.1908 2.00000
251 -3.1723 2.00000
252 -3.1442 2.00000
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254 -3.1032 2.00000
255 -3.0873 2.00000
256 -3.0733 2.00000
257 -3.0586 2.00000
258 -3.0469 2.00000
259 -3.0424 2.00000
260 -3.0255 2.00000
261 -3.0114 2.00000
262 -2.9848 2.00000
263 -2.9742 2.00000
264 -2.9465 2.00000
265 -2.9148 2.00000
266 -2.8443 2.00000
267 -2.8158 2.00000
268 -2.7909 2.00000
269 -2.7524 2.00000
270 -2.7423 2.00000
271 -2.6868 2.00000
272 -2.6456 2.00000
273 -2.6067 2.00000
274 -2.5842 2.00000
275 -2.5344 2.00000
276 -2.4719 2.00000
277 -2.4652 2.00000
278 -2.4149 2.00000
279 -2.0318 2.00000
280 -1.1364 1.99999
281 2.4538 -0.00000
282 3.0688 -0.00000
283 3.2765 -0.00000
284 3.7318 -0.00000
285 4.0395 -0.00000
286 4.3731 0.00000
287 4.3951 0.00000
288 4.4289 0.00000
289 4.5279 0.00000
290 4.6790 0.00000
291 4.7120 0.00000
292 4.9445 0.00000
293 5.0819 0.00000
294 5.0980 0.00000
295 5.2201 0.00000
296 5.2457 0.00000
297 5.3219 0.00000
298 5.3590 0.00000
299 5.4343 0.00000
300 5.4693 0.00000
301 5.4906 0.00000
302 5.6032 0.00000
303 5.7235 0.00000
304 5.7932 0.00000
305 5.8364 0.00000
306 5.8929 0.00000
307 5.9441 0.00000
308 6.0274 0.00000
309 6.0984 0.00000
310 6.1378 0.00000
311 6.1927 0.00000
312 6.2031 0.00000
313 6.2397 0.00000
314 6.2958 0.00000
315 6.3230 0.00000
316 6.3556 0.00000
317 6.3809 0.00000
318 6.3980 0.00000
319 6.4527 0.00000
320 6.4727 0.00000
321 6.5075 0.00000
322 6.5550 0.00000
323 6.5807 0.00000
324 6.6307 0.00000
325 6.6362 0.00000
326 6.6938 0.00000
327 6.7277 0.00000
328 6.7475 0.00000
329 6.7522 0.00000
330 6.7970 0.00000
331 6.8125 0.00000
332 6.8450 0.00000
333 6.8764 0.00000
334 6.8897 0.00000
335 6.9469 0.00000
336 6.9785 0.00000
337 7.0119 0.00000
338 7.0392 0.00000
339 7.0445 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7801 2.00000
3 -21.7217 2.00000
4 -21.6380 2.00000
5 -21.5587 2.00000
6 -21.5381 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.202 26.795 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.795 37.396 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
-0.002 -0.003 4.282 -0.000 0.000 7.986 -0.000 0.000
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-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
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-0.002 -0.003 0.000 -0.000 7.986 0.000 -0.001 14.903
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.201 0.012 0.073 -0.082 -0.007 -0.032
-7.077 3.881 -0.119 -0.007 -0.041 0.047 0.004 0.019
0.201 -0.119 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.012 -0.007 0.058 6.439 0.020 -0.015 -2.147 -0.009
0.073 -0.041 -0.117 0.020 5.974 0.045 -0.009 -1.964
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-0.032 0.019 0.045 -0.009 -1.964 -0.017 0.003 0.666
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57551.36257 57689.82914-69168.58973 26.89243 296.71223 -153.43245
Hartree 67625.58724 67374.64537-56950.62836 33.85896 331.62490 -89.16637
E(xc) -2609.24641 -2607.42043 -2609.03727 0.73695 -0.09620 -0.33615
Local ************************118217.85896 -38.69846 -639.80811 208.49835
n-local -800.84282 -790.55770 -775.44578 -9.34447 -2.59096 -1.12273
augment 336.36627 330.23127 328.68466 0.13263 0.66995 2.47611
Kinetic 10548.65462 10451.44791 10426.27637 -0.95801 9.72419 36.74129
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.9049880 -29.6692361 -47.2839719 12.6200285 -3.7639972 3.6580624
in kB -13.6161595 -21.3690192 -34.0558853 9.0894700 -2.7109875 2.6346888
external PRESSURE = -23.0136880 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.873E+02 0.730E+02 -.933E+03 0.777E+02 -.104E+03 0.948E+03 0.101E+02 0.301E+02 -.133E+02 0.114E-03 -.306E-03 0.592E-03
0.107E+03 -.116E+03 -.802E+03 -.127E+03 0.130E+03 0.786E+03 0.234E+02 -.165E+02 0.166E+02 -.247E-03 -.370E-04 0.582E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.419E-04 -.153E-03 -.634E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.781E-05 -.353E-04 -.150E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 -.441E-04 -.801E-04 0.136E-04
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 -.989E-06 0.114E-03 -.140E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.337E-04 -.136E-03 -.238E-04
-.409E+02 -.153E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.728E-04 -.403E-04 -.142E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.537E-04 -.106E-03 0.424E-04
-.418E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.694E-04 0.116E-03 -.127E-03
-.288E+02 0.388E+02 -.269E+02 0.342E+02 -.421E+02 0.222E+02 -.540E+01 0.322E+01 0.468E+01 0.843E-04 -.736E-04 0.124E-04
0.453E+02 0.542E+02 -.950E+02 -.510E+02 -.588E+02 0.916E+02 0.577E+01 0.463E+01 0.340E+01 -.154E-04 0.159E-04 0.725E-04
0.483E+02 -.749E+02 -.146E+03 -.533E+02 0.814E+02 0.145E+03 0.500E+01 -.660E+01 0.518E+00 0.269E-04 -.515E-04 0.866E-04
-.257E+02 0.745E+02 -.161E+03 0.280E+02 -.823E+02 0.161E+03 -.228E+01 0.779E+01 -.330E+00 -.332E-04 0.731E-04 0.164E-03
0.259E+02 -.385E+01 -.196E+03 -.302E+02 0.127E+01 0.202E+03 0.427E+01 0.259E+01 -.647E+01 0.172E-04 0.269E-04 0.771E-04
-.831E+02 -.411E+02 -.166E+03 0.907E+02 0.459E+02 0.168E+03 -.734E+01 -.432E+01 -.197E+01 -.101E-03 -.119E-03 0.244E-04
-.191E+02 0.939E+01 -.168E+03 0.199E+02 -.981E+01 0.169E+03 -.257E+01 0.169E+01 -.451E+01 -.330E-04 -.335E-04 -.427E-04
0.354E+02 -.611E+02 -.173E+03 -.344E+02 0.596E+02 0.172E+03 0.879E+00 -.202E+01 -.262E+01 -.263E-04 0.550E-04 0.202E-03
-----------------------------------------------------------------------------------------------
-.783E+02 -.875E+02 0.466E+02 0.682E-12 0.114E-12 0.151E-11 0.783E+02 0.875E+02 -.466E+02 0.361E-03 -.135E-02 0.264E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.006590 0.071975 0.144526
3.59852 1.21201 7.19910 -0.071956 -0.059642 -0.002325
2.96193 0.86733 14.27238 -0.016749 0.019489 0.046803
0.93550 3.87752 3.50982 -0.000376 -0.035044 0.033988
0.86725 3.72603 10.84013 -0.136689 0.404460 -0.526627
3.38170 3.61775 5.35951 -0.006070 0.016418 -0.023576
3.32987 3.40099 12.57906 -0.017942 -0.032023 -0.015246
1.21249 6.15458 8.95201 -0.090459 -0.194019 0.252049
3.65594 6.08705 7.18763 -0.020848 0.009135 0.101233
3.12305 5.80733 14.41337 0.191466 0.246435 0.696020
1.06302 8.73520 3.43736 0.005403 -0.004096 0.026200
0.81718 8.54004 10.86348 0.292956 -0.108810 -0.018138
3.46113 8.49872 5.35635 -0.012892 -0.034255 -0.025553
3.32629 8.18946 12.62436 -0.040920 0.091142 -0.001681
6.04509 1.69179 9.06343 0.025533 -0.053730 -0.142996
8.42924 0.96791 7.22369 0.070059 -0.026828 -0.038985
7.92246 1.18424 14.44462 -0.005574 0.071654 0.082113
5.77098 3.59982 3.48316 0.046487 -0.008490 0.054274
5.80366 4.14238 10.80307 -0.246899 0.824342 -0.179233
8.20936 3.39079 5.37960 0.028826 0.036479 -0.023027
8.12551 3.44373 12.55951 -0.055327 -0.014152 0.029132
6.11699 6.61877 9.02632 -0.064809 -0.057844 0.165477
8.49158 5.89577 7.15046 0.044533 0.029074 0.073739
7.95899 6.40447 15.27708 0.122649 -0.015158 0.031487
5.84218 8.47711 3.46119 0.040747 0.000575 0.059042
5.70641 9.01642 10.85556 0.333115 -0.663847 0.642708
8.30775 8.28976 5.30811 -0.000564 0.014939 -0.043266
8.15364 8.34131 12.76795 0.000209 0.044655 0.002114
9.40129 3.78051 15.24340 -0.037017 -0.009751 -0.051625
5.30601 2.10042 15.27019 -0.067261 -0.245444 -0.183762
5.90467 4.80535 16.70486 -2.337876 1.882688 2.185353
0.65333 0.17188 2.42458 -0.011425 -0.009608 -0.004304
0.74994 0.30361 10.27605 -0.127846 0.028795 -0.114404
2.89341 2.36961 6.29161 0.001119 0.024713 0.006136
2.97319 1.83039 12.94777 0.008168 0.002996 -0.029143
1.46045 2.64167 2.52413 0.006992 0.032972 -0.013451
1.47769 2.71859 9.72552 -0.023819 -0.153540 -0.109849
4.03057 4.79419 6.27937 0.020610 -0.088025 -0.033357
3.46194 4.28669 13.94544 0.048780 0.353178 0.299404
4.48867 3.03385 4.31613 0.036458 -0.020187 -0.019496
4.32554 3.67707 11.26406 -0.467778 -0.674718 1.305816
2.12600 4.26732 4.55778 -0.049198 0.021346 -0.009879
1.88619 3.95831 12.04614 0.008529 0.024304 -0.012330
2.56083 0.70821 8.35057 0.040682 -0.003157 -0.045322
1.47374 0.71827 14.92581 0.004544 0.010745 0.009368
0.09234 1.43359 7.87808 -0.042592 0.024077 -0.058848
8.73388 2.24815 15.41156 -0.028623 0.050967 0.015475
0.45069 5.09392 2.57366 -0.008411 -0.003686 0.002822
0.64666 5.15975 10.10701 -0.233917 0.141068 -0.415192
2.96019 7.25541 6.28748 -0.016355 0.062427 -0.036104
3.65997 6.70392 13.14594 0.020906 -0.179694 0.120411
1.57142 7.45479 2.50207 0.002638 -0.010352 -0.006768
1.35941 7.60751 9.65855 -0.030644 0.098652 0.008924
4.06550 9.69238 6.28906 0.022153 -0.043822 -0.007653
3.63728 9.19378 13.86626 0.014135 -0.015283 -0.022209
4.59993 7.91068 4.35144 0.027416 0.002249 -0.002744
4.24174 8.50351 11.33393 0.380118 0.206502 -0.411901
2.23129 9.13437 4.50555 -0.034569 0.023294 -0.003040
1.77834 8.44425 12.17528 0.004535 -0.002111 -0.003598
2.65578 5.64968 8.40041 0.061456 0.022179 -0.089948
0.23574 6.28246 7.66394 -0.021851 0.058240 -0.093117
9.06424 5.29071 15.87467 -0.003697 -0.040301 0.120032
5.39286 9.64919 2.45196 0.009385 -0.014003 -0.011776
5.56414 0.80571 10.34677 0.094287 -0.037229 0.205804
7.92117 1.92295 6.01240 -0.026891 0.038308 0.011434
7.62235 1.95173 13.02303 0.022750 0.003698 -0.027216
6.29447 2.33133 2.54012 -0.011994 0.015394 -0.011285
6.37552 3.18754 9.61375 0.073940 -0.068172 0.151824
8.52188 4.35878 6.64657 -0.006982 -0.103015 -0.063556
8.93620 4.18320 13.73327 -0.010287 0.007799 -0.066766
9.45771 3.23266 4.35854 0.069472 -0.026689 -0.029494
9.17844 3.20512 11.41567 1.159819 -0.308395 -1.825167
6.93539 3.97313 4.56129 -0.059887 0.016127 -0.016173
6.83652 4.25389 12.05694 -0.015590 0.017787 -0.030670
7.34988 0.97375 8.43341 -0.073517 0.022872 0.046063
6.50964 0.94110 15.25668 0.036019 -0.029766 -0.005888
4.90850 1.83569 7.92020 0.050924 0.010859 0.050431
3.84576 1.45200 15.53095 -0.192851 -0.153337 -0.044708
5.35614 4.78866 2.48025 -0.006132 0.005533 -0.033653
5.68422 5.66589 10.26642 -0.173376 0.058352 -0.351231
8.00619 6.80270 5.89388 -0.030012 0.049522 -0.025108
8.07126 7.00317 13.73601 0.003337 0.028672 -0.113125
6.33458 7.19421 2.52223 0.007529 0.008663 -0.009116
6.27448 8.11851 9.63065 0.000463 0.098085 -0.092327
8.62408 9.22829 6.60010 0.010863 -0.042824 -0.012017
8.63176 9.53240 13.90312 0.004642 -0.021088 -0.019705
9.55504 8.15649 4.28762 0.073722 -0.023819 -0.014588
9.08290 8.09782 11.38952 -0.797860 0.251826 1.758639
7.03777 8.88650 4.49301 -0.074632 0.046258 -0.033006
6.71483 8.84723 12.16766 -0.011462 -0.002052 -0.024239
7.51958 6.08489 8.43223 -0.008531 -0.012500 -0.037348
6.55743 5.57702 15.43602 -0.417307 0.343638 -0.572569
5.02470 6.66391 7.83341 -0.015861 0.018094 -0.076577
3.90628 5.98479 15.88036 -1.362563 2.449677 2.020318
5.53278 3.26131 16.34812 -0.585158 0.446507 -0.017074
5.29591 2.66585 13.72677 0.016568 0.045413 -0.145433
8.09067 7.60825 16.37534 0.017436 0.068235 0.042272
1.17741 3.56087 15.75544 0.082193 -0.021743 0.006817
1.58558 6.32039 14.61270 -0.130733 0.009282 -0.109870
7.03961 4.46615 17.79455 0.595279 -0.547293 1.072038
4.66567 5.94252 18.11588 3.711379 -2.954963 1.048681
0.96103 1.11568 2.52083 0.002644 -0.016341 -0.007768
1.90207 2.92574 1.70741 0.007765 -0.015504 0.004638
0.89076 5.98822 2.57460 0.009147 0.005773 -0.002911
2.00258 7.70348 1.66802 0.000455 -0.011969 0.018742
5.72800 0.84158 2.53904 0.004577 -0.013167 -0.022948
6.67070 2.59686 1.68494 0.002266 -0.011173 0.008804
5.73064 5.71084 2.54542 0.014298 0.016035 -0.003786
6.72419 7.44694 1.66909 0.006722 -0.016871 0.014006
5.98451 2.24914 13.16329 0.016939 -0.009068 -0.013190
0.79467 0.16260 14.49487 0.000203 -0.004899 -0.002377
7.49409 8.37058 16.28543 -0.001776 -0.006025 0.033990
1.43152 2.61444 15.78112 0.018996 -0.001534 0.005192
1.09650 5.99538 15.39193 -0.024492 0.015751 0.031634
7.83377 4.96319 17.99462 0.248210 0.530685 -0.010144
5.18116 5.60932 19.00875 -1.750395 1.261452 -2.766671
3.53905 6.73861 16.78512 1.842380 -3.561405 -3.577798
-----------------------------------------------------------------------------------
total drift: -0.010089 -0.029525 0.048439
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -843.5806033582 eV
energy without entropy= -843.5921991756 energy(sigma->0) = -843.58446863
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.929 0.474 2.010
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.627 0.967 0.481 2.075
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.518 2.121
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.526 2.150
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.476 2.047
18 0.629 0.982 0.501 2.112
19 0.623 0.987 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.034 0.560 2.231
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.942 0.467 2.028
25 0.629 0.983 0.500 2.112
26 0.615 0.965 0.502 2.082
27 0.617 0.981 0.518 2.116
28 0.600 0.894 0.434 1.928
29 0.623 0.954 0.471 2.048
30 0.629 0.987 0.506 2.122
31 0.612 0.876 0.411 1.899
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.235 2.987 0.006 4.228
35 1.235 2.980 0.006 4.221
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.233 2.996 0.005 4.233
39 1.236 2.995 0.006 4.237
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.216
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.251
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.238 2.989 0.006 4.233
52 1.238 2.972 0.010 4.219
53 1.233 3.003 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.987 0.007 4.235
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.242
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.233
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.953 0.006 4.200
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.233
65 1.234 2.997 0.006 4.237
66 1.243 2.990 0.007 4.239
67 1.238 2.973 0.010 4.221
68 1.236 2.989 0.006 4.231
69 1.233 3.001 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.261
73 1.232 2.996 0.005 4.233
74 1.238 2.998 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.970 0.004 4.203
83 1.238 2.972 0.010 4.220
84 1.234 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.238 2.960 0.006 4.203
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.213
91 1.231 3.008 0.005 4.244
92 1.239 2.983 0.006 4.229
93 1.231 3.007 0.005 4.242
94 1.246 2.859 0.006 4.111
95 1.231 3.003 0.005 4.240
96 1.246 2.983 0.011 4.240
97 1.243 2.957 0.011 4.211
98 1.247 2.957 0.011 4.214
99 1.244 2.963 0.010 4.217
100 1.240 2.988 0.010 4.238
101 1.273 2.752 0.006 4.030
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.162
116 0.132 0.003 0.000 0.136
117 0.095 0.002 0.000 0.097
--------------------------------------------------
tot 108.09 238.99 16.05 363.13
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): 1052.160
User time (sec): 861.697
System time (sec): 190.463
Elapsed time (sec): 1052.284
Maximum memory used (kb): 943944.
Average memory used (kb): N/A
Minor page faults: 332918
Major page faults: 0
Voluntary context switches: 22189