./iterations/neb0_image07_iter1_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 19:26:28
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 1.64
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- 43 1.64 39 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 1.62 99 1.63 94 1.63 51 1.64
11 0.109 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.084 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.341 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 0.813 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 0.816 0.657 0.652- 92 1.63 97 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 0.964 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.216 0.652- 95 1.61 78 1.62 96 1.64 76 1.67
31 0.616 0.487 0.714- 100 1.48 95 1.58 92 1.61
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 1.62 7 1.64
40 0.461 0.311 0.184- 6 1.63 18 1.63
41 0.444 0.377 0.481- 19 1.62 7 1.67
42 0.218 0.438 0.195- 6 1.63 4 1.63
43 0.193 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 0.375 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 0.943 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 0.867 0.520- 14 1.63 12 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 0.931 0.543 0.677- 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 0.701 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 0.096 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 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.828 0.719 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 0.674 0.572 0.660- 31 1.61 24 1.63
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.403 0.610 0.675- 10 1.63
95 0.569 0.336 0.698- 31 1.58 30 1.61
96 0.544 0.274 0.586- 110 0.98 30 1.64
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.163 0.649 0.624- 114 0.97 10 1.63
100 0.724 0.461 0.757- 115 0.89 31 1.48
101 0.485 0.606 0.779- 116 0.82
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 0.081 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 0.112 0.615 0.657- 99 0.97
115 0.800 0.505 0.767- 100 0.89
116 0.527 0.578 0.807- 101 0.82
117 0.361 0.698 0.718-
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
0.303965860 0.089077250 0.609254830
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341705140 0.349016410 0.536872380
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.320443390 0.595676900 0.614835410
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341182950 0.840588960 0.538760740
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813009500 0.121625780 0.616583800
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833682820 0.353417660 0.536115300
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816226110 0.656714320 0.652205950
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.836578790 0.856038890 0.545011740
0.964411640 0.387978440 0.650768150
0.544983400 0.216067440 0.652045370
0.616277160 0.486810360 0.713834370
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.305281450 0.187950060 0.552700720
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355076010 0.440085480 0.595296960
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.193447690 0.406159730 0.514255090
0.262802610 0.072679470 0.356440280
0.151285500 0.073843700 0.637064780
0.009476160 0.147120430 0.336272340
0.896361720 0.230610360 0.657740240
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375470780 0.687926550 0.561153150
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373154190 0.943405550 0.591913750
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182490050 0.866654560 0.519746970
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.930528410 0.543438440 0.677391570
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782105970 0.200310480 0.555866120
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.916947140 0.429423820 0.586257370
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701472620 0.436567300 0.514663910
0.754273190 0.099930330 0.359976310
0.668010200 0.096445950 0.651208580
0.503729170 0.188385610 0.338070050
0.394663320 0.148922500 0.662938260
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.828025940 0.718738570 0.586402110
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885813420 0.978205290 0.593433690
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.688978470 0.908002620 0.519395390
0.771688900 0.624455430 0.359925960
0.673837000 0.571578660 0.659699040
0.515654500 0.683876040 0.334365410
0.402567380 0.609609490 0.675408460
0.569153850 0.335835330 0.698320880
0.543569490 0.273717120 0.586089030
0.830348020 0.780923460 0.698998070
0.120904880 0.365398040 0.672463770
0.162890560 0.648701030 0.623711360
0.723578100 0.461384460 0.757361960
0.485257340 0.606245860 0.778781380
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
0.614044300 0.231053120 0.561997840
0.081498640 0.016826240 0.618678900
0.769177090 0.859144870 0.695139230
0.146773890 0.268250100 0.673532910
0.112076970 0.615403900 0.656761010
0.800229760 0.504837570 0.767184690
0.527230350 0.578039330 0.806901390
0.360592170 0.697885230 0.718191840
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
0.30396586 0.08907725 0.60925483
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34170514 0.34901641 0.53687238
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32044339 0.59567690 0.61483541
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34118295 0.84058896 0.53876074
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81300950 0.12162578 0.61658380
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83368282 0.35341766 0.53611530
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81622611 0.65671432 0.65220595
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83657879 0.85603889 0.54501174
0.96441164 0.38797844 0.65076815
0.54498340 0.21606744 0.65204537
0.61627716 0.48681036 0.71383437
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30528145 0.18795006 0.55270072
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35507601 0.44008548 0.59529696
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19344769 0.40615973 0.51425509
0.26280261 0.07267947 0.35644028
0.15128550 0.07384370 0.63706478
0.00947616 0.14712043 0.33627234
0.89636172 0.23061036 0.65774024
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37547078 0.68792655 0.56115315
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37315419 0.94340555 0.59191375
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18249005 0.86665456 0.51974697
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.93052841 0.54343844 0.67739157
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78210597 0.20031048 0.55586612
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91694714 0.42942382 0.58625737
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70147262 0.43656730 0.51466391
0.75427319 0.09993033 0.35997631
0.66801020 0.09644595 0.65120858
0.50372917 0.18838561 0.33807005
0.39466332 0.14892250 0.66293826
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82802594 0.71873857 0.58640211
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88581342 0.97820529 0.59343369
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68897847 0.90800262 0.51939539
0.77168890 0.62445543 0.35992596
0.67383700 0.57157866 0.65969904
0.51565450 0.68387604 0.33436541
0.40256738 0.60960949 0.67540846
0.56915385 0.33583533 0.69832088
0.54356949 0.27371712 0.58608903
0.83034802 0.78092346 0.69899807
0.12090488 0.36539804 0.67246377
0.16289056 0.64870103 0.62371136
0.72357810 0.46138446 0.75736196
0.48525734 0.60624586 0.77878138
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
0.61404430 0.23105312 0.56199784
0.08149864 0.01682624 0.61867890
0.76917709 0.85914487 0.69513923
0.14677389 0.26825010 0.67353291
0.11207697 0.61540390 0.65676101
0.80022976 0.50483757 0.76718469
0.52723035 0.57803933 0.80690139
0.36059217 0.69788523 0.71819184
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.96194061 0.86799723 14.27342720
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.32968423 3.40092758 12.57767432
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.12250293 5.80446633 14.40416724
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32459584 8.19096781 12.62191421
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92222473 1.18516052 14.44512796
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12367218 3.44381477 12.55993769
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.95356841 6.39923448 15.27967229
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15189143 8.34151688 12.76836064
9.39753563 3.78058607 15.24598797
5.31049264 2.10543028 15.27591027
6.00520186 4.74363593 16.72348319
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.97476014 1.83144553 12.94849560
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.45997427 4.28833374 13.94642668
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.88501619 3.95775038 12.04780369
2.56083273 0.70821201 8.35056882
1.47417432 0.71955664 14.92494981
0.09233874 1.43358855 7.87808077
8.73443544 2.24714114 15.40932787
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.65870743 6.70337644 13.14651643
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.63613384 9.19284557 13.86716592
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.77824144 8.44495936 12.17646569
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.06736660 5.29543806 15.86971294
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62109085 1.95188942 13.02265358
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.93502636 4.18444312 13.73465006
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83537368 4.25405147 12.05738139
7.34987933 0.97375311 8.43340980
6.50930515 0.93980020 15.25630623
4.90849823 1.83568967 7.92019695
3.84572568 1.45114850 15.53110542
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.06854973 7.00361862 13.73804098
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63164942 9.53194537 13.90277459
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71362668 8.84786809 12.16822899
7.51958358 6.08489354 8.43223021
6.56608336 5.56964537 15.45521801
5.02470246 6.66390697 7.83340583
3.92274537 5.94022995 15.82325327
5.54601724 3.27248692 16.36003811
5.29671505 2.66718721 13.73070625
8.09117682 7.60956809 16.37590310
1.17813584 3.56055543 15.75426602
1.58725774 6.32115042 14.61211015
7.05077655 4.49587782 17.74323364
4.72850280 5.90745366 18.24504096
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
5.98344415 2.25145554 13.16630556
0.79414883 0.16396027 14.49421129
7.49510770 8.37178254 16.28549944
1.43021175 2.61391481 15.77931348
1.09211386 5.99669253 15.38638678
7.79769485 4.91929883 17.97335742
5.13750124 5.63260020 18.90382756
3.51372549 6.80041700 16.82556861
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468
maximum and minimum number of plane-waves per node : 40468 40373
maximum number of plane-waves: 40468
maximum index in each direction:
IXMAX= 15 IYMAX= 15 IZMAX= 38
IXMIN= -16 IYMIN= -16 IZMIN= -38
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 64 to avoid them
WARNING: aliasing errors must be expected set NGY to 64 to avoid them
WARNING: aliasing errors must be expected set NGZ to 160 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1345
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4237546E+04 (-0.2386775E+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 = 46100.62368454
-Hartree energ DENC = -76199.23878687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65043601
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01209410
eigenvalues EBANDS = -1936.56183912
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.54550507 eV
energy without entropy = 4237.53341096 energy(sigma->0) = 4237.54147370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4658525E+04 (-0.4557988E+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 = 46100.62368454
-Hartree energ DENC = -76199.23878687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65043601
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02481939
eigenvalues EBANDS = -6595.09909726
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.97902779 eV
energy without entropy = -421.00384718 energy(sigma->0) = -420.98730092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.5180422E+03 (-0.5156483E+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 = 46100.62368454
-Hartree energ DENC = -76199.23878687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65043601
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01572451
eigenvalues EBANDS = -7113.13216163
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -939.02118704 eV
energy without entropy = -939.03691155 energy(sigma->0) = -939.02642854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1245881E+02 (-0.1241121E+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 = 46100.62368454
-Hartree energ DENC = -76199.23878687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65043601
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01589644
eigenvalues EBANDS = -7125.59114256
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.47999604 eV
energy without entropy = -951.49589248 energy(sigma->0) = -951.48529485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4107679E+00 (-0.4102180E+00)
number of electron 560.0000251 magnetization
augmentation part 51.9667293 magnetization
Broyden mixing:
rms(total) = 0.81760E+01 rms(broyden)= 0.81705E+01
rms(prec ) = 0.84911E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -76199.23878687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.65043601
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01579147
eigenvalues EBANDS = -7126.00180546
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -951.89076391 eV
energy without entropy = -951.90655538 energy(sigma->0) = -951.89602773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1097111E+03 (-0.4754163E+02)
number of electron 560.0000210 magnetization
augmentation part 42.2243248 magnetization
Broyden mixing:
rms(total) = 0.37933E+01 rms(broyden)= 0.37909E+01
rms(prec ) = 0.38265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
1.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -77518.67730802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.96605829
PAW double counting = 46012.63481827 -45616.17209057
entropy T*S EENTRO = 0.01159622
eigenvalues EBANDS = -5757.28362462
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -842.17969490 eV
energy without entropy = -842.19129112 energy(sigma->0) = -842.18356031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.5815391E+00 (-0.1479280E+01)
number of electron 560.0000209 magnetization
augmentation part 41.5921610 magnetization
Broyden mixing:
rms(total) = 0.14705E+01 rms(broyden)= 0.14703E+01
rms(prec ) = 0.14990E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2734
1.2734 1.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -77727.70238489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.75336101
PAW double counting = 65713.07220876 -65316.24532437
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5558.82846771
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.59815585 eV
energy without entropy = -841.60975167 energy(sigma->0) = -841.60202112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.3697446E+00 (-0.9853218E-01)
number of electron 560.0000210 magnetization
augmentation part 41.7664340 magnetization
Broyden mixing:
rms(total) = 0.60374E+00 rms(broyden)= 0.60372E+00
rms(prec ) = 0.62136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5573
1.0853 1.0853 2.5011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -77832.26245436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.87067635
PAW double counting = 75891.74590021 -75495.06482425
entropy T*S EENTRO = 0.01159582
eigenvalues EBANDS = -5457.87016051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.22841121 eV
energy without entropy = -841.24000703 energy(sigma->0) = -841.23227648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) : 0.6151950E-01 (-0.4378180E-01)
number of electron 560.0000210 magnetization
augmentation part 41.7090868 magnetization
Broyden mixing:
rms(total) = 0.91647E-01 rms(broyden)= 0.91594E-01
rms(prec ) = 0.10358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4751
2.5061 1.3374 1.0283 1.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -77959.99082577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.59084530
PAW double counting = 83805.78664804 -83409.61664802
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5335.28936262
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16689171 eV
energy without entropy = -841.17848754 energy(sigma->0) = -841.17075699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.2214636E-02 (-0.6798944E-02)
number of electron 560.0000210 magnetization
augmentation part 41.6721182 magnetization
Broyden mixing:
rms(total) = 0.58521E-01 rms(broyden)= 0.58491E-01
rms(prec ) = 0.69033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3967
2.5476 1.6483 1.0212 1.0212 0.7454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -77984.06714309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.11299216
PAW double counting = 83361.78033849 -82965.58121443
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5311.76210156
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16467707 eV
energy without entropy = -841.17627290 energy(sigma->0) = -841.16854235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5074075E-02 (-0.9580495E-03)
number of electron 560.0000210 magnetization
augmentation part 41.6783598 magnetization
Broyden mixing:
rms(total) = 0.32142E-01 rms(broyden)= 0.32137E-01
rms(prec ) = 0.43265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4606
2.5110 2.2469 1.0245 1.0245 0.9783 0.9783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -77999.76503381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.30835569
PAW double counting = 83160.65598623 -82764.37205954
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5296.33930293
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.15960300 eV
energy without entropy = -841.17119883 energy(sigma->0) = -841.16346828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.4090139E-02 (-0.5721872E-03)
number of electron 560.0000210 magnetization
augmentation part 41.6772037 magnetization
Broyden mixing:
rms(total) = 0.12464E-01 rms(broyden)= 0.12454E-01
rms(prec ) = 0.23944E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.9888 2.5156 1.1590 1.1590 0.9148 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78018.47742105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.46041332
PAW double counting = 82865.73828135 -82469.38798250
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5277.84125534
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.15551286 eV
energy without entropy = -841.16710869 energy(sigma->0) = -841.15937814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.3508235E-03 (-0.4968582E-03)
number of electron 560.0000210 magnetization
augmentation part 41.6823473 magnetization
Broyden mixing:
rms(total) = 0.13140E-01 rms(broyden)= 0.13133E-01
rms(prec ) = 0.18274E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4990
2.9518 2.5434 1.4213 1.0880 1.0880 1.0282 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78036.81629662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.55884529
PAW double counting = 82750.86385221 -82354.45778141
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5259.65693452
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.15586368 eV
energy without entropy = -841.16745951 energy(sigma->0) = -841.15972896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3778062E-02 (-0.3347623E-03)
number of electron 560.0000210 magnetization
augmentation part 41.6806410 magnetization
Broyden mixing:
rms(total) = 0.82592E-02 rms(broyden)= 0.82484E-02
rms(prec ) = 0.11965E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
3.1758 2.5469 1.6498 1.0678 1.0678 1.0472 0.8958 0.8958 0.8197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78046.18031171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58530837
PAW double counting = 82830.14748279 -82433.75463865
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5250.30993391
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.15964175 eV
energy without entropy = -841.17123757 energy(sigma->0) = -841.16350702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.2682594E-02 (-0.5087797E-04)
number of electron 560.0000210 magnetization
augmentation part 41.6799498 magnetization
Broyden mixing:
rms(total) = 0.51180E-02 rms(broyden)= 0.51159E-02
rms(prec ) = 0.78385E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6838
4.6781 2.6999 2.4494 1.0907 1.0907 1.0703 1.0703 0.9001 0.9001 0.8888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78052.78025562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.61157557
PAW double counting = 82849.00089433 -82452.60605251
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5243.74093747
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16232434 eV
energy without entropy = -841.17392017 energy(sigma->0) = -841.16618962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) :-0.4018307E-02 (-0.8885470E-04)
number of electron 560.0000210 magnetization
augmentation part 41.6787645 magnetization
Broyden mixing:
rms(total) = 0.31856E-02 rms(broyden)= 0.31817E-02
rms(prec ) = 0.41246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7210
5.5707 2.7855 2.4916 1.0672 1.0672 1.1546 1.1546 0.9759 0.9759 0.8965
0.7919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78061.35998247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63335719
PAW double counting = 82897.14516672 -82500.75413823
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5235.18319722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16634265 eV
energy without entropy = -841.17793847 energy(sigma->0) = -841.17020792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1273122E-02 (-0.2411623E-04)
number of electron 560.0000210 magnetization
augmentation part 41.6782924 magnetization
Broyden mixing:
rms(total) = 0.26317E-02 rms(broyden)= 0.26302E-02
rms(prec ) = 0.31932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6927
5.9135 2.8049 2.4652 1.6235 1.0988 1.0988 0.9984 0.9984 0.9866 0.9866
0.7644 0.5731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78062.93489149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.63341048
PAW double counting = 82895.79953433 -82499.41014748
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5233.60797298
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16761577 eV
energy without entropy = -841.17921160 energy(sigma->0) = -841.17148104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2868
total energy-change (2. order) :-0.9578089E-03 (-0.4820706E-05)
number of electron 560.0000210 magnetization
augmentation part 41.6785229 magnetization
Broyden mixing:
rms(total) = 0.15016E-02 rms(broyden)= 0.15010E-02
rms(prec ) = 0.19145E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7935
6.6835 3.0611 2.5364 2.2545 0.9898 0.9898 1.1072 1.1072 0.8978 0.8978
0.9798 0.9798 0.8306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78063.57675349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62830027
PAW double counting = 82881.42571462 -82485.03521044
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.96307588
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16857358 eV
energy without entropy = -841.18016941 energy(sigma->0) = -841.17243885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.7055593E-03 (-0.3498258E-05)
number of electron 560.0000210 magnetization
augmentation part 41.6788804 magnetization
Broyden mixing:
rms(total) = 0.68249E-03 rms(broyden)= 0.68177E-03
rms(prec ) = 0.88836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8815
7.6095 3.6344 2.6321 2.4436 1.3946 1.0538 1.0538 1.0524 1.0524 1.0211
0.8904 0.8904 0.8064 0.8064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78064.18182097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62412684
PAW double counting = 82878.23617754 -82481.84517474
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.35503916
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16927914 eV
energy without entropy = -841.18087496 energy(sigma->0) = -841.17314441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2589
total energy-change (2. order) :-0.2159761E-03 (-0.3089609E-05)
number of electron 560.0000210 magnetization
augmentation part 41.6789831 magnetization
Broyden mixing:
rms(total) = 0.56018E-03 rms(broyden)= 0.55920E-03
rms(prec ) = 0.63235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8423
7.6960 3.7819 2.7011 2.4443 1.4240 1.0150 1.0150 1.1138 1.1138 1.0250
1.0250 0.8724 0.8724 0.7675 0.7675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78064.37665571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62441733
PAW double counting = 82876.98218202 -82480.59098960
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.16090051
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16949511 eV
energy without entropy = -841.18109094 energy(sigma->0) = -841.17336039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3924828E-04 (-0.6358897E-06)
number of electron 560.0000210 magnetization
augmentation part 41.6788892 magnetization
Broyden mixing:
rms(total) = 0.55106E-03 rms(broyden)= 0.55099E-03
rms(prec ) = 0.59115E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8310
7.7690 3.7994 2.7865 2.4275 1.7689 1.0203 1.0203 1.1388 1.1388 0.9634
0.9634 1.0201 1.0201 0.8445 0.8445 0.7710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78064.38556468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62603916
PAW double counting = 82877.44102843 -82481.04958420
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.15390444
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16953436 eV
energy without entropy = -841.18113019 energy(sigma->0) = -841.17339964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.1867786E-04 (-0.1674650E-06)
number of electron 560.0000210 magnetization
augmentation part 41.6789015 magnetization
Broyden mixing:
rms(total) = 0.37219E-03 rms(broyden)= 0.37216E-03
rms(prec ) = 0.40166E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8951
7.9977 4.5534 2.9017 2.4591 2.1880 1.0694 1.0694 1.1062 1.1062 1.2656
1.0655 1.0655 0.9882 0.8898 0.8898 0.8009 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78064.38427710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62620978
PAW double counting = 82877.93166901 -82481.53985245
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.15575363
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16955304 eV
energy without entropy = -841.18114887 energy(sigma->0) = -841.17341832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1383848E-04 (-0.2074171E-06)
number of electron 560.0000210 magnetization
augmentation part 41.6788548 magnetization
Broyden mixing:
rms(total) = 0.13274E-03 rms(broyden)= 0.13253E-03
rms(prec ) = 0.15038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8737
7.8960 4.7726 2.9201 2.5530 2.3065 1.6099 1.0780 1.0780 1.0883 1.0883
1.0699 1.0699 0.9311 0.9311 0.9482 0.7852 0.8006 0.8006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78064.39480083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62699900
PAW double counting = 82878.39476956 -82482.00287387
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.14611209
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16956688 eV
energy without entropy = -841.18116271 energy(sigma->0) = -841.17343215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.1836503E-05 (-0.6024549E-07)
number of electron 560.0000210 magnetization
augmentation part 41.6788548 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.62368454
-Hartree energ DENC = -78064.40618786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.62725254
PAW double counting = 82878.41743092 -82482.02563868
entropy T*S EENTRO = 0.01159583
eigenvalues EBANDS = -5232.13487700
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -841.16956871 eV
energy without entropy = -841.18116454 energy(sigma->0) = -841.17343399
--------------------------------------------------------------------------------------------------------
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 -90.2374 2 -90.2658 3 -90.1428 4 -89.9899 5 -90.0029
6 -90.2232 7 -90.2658 8 -90.1394 9 -90.2145 10 -89.4843
11 -89.9654 12 -90.3215 13 -90.2112 14 -90.0667 15 -90.3804
16 -90.2456 17 -91.0857 18 -90.0022 19 -90.3012 20 -90.1938
21 -90.3508 22 -90.1762 23 -90.1464 24 -90.6278 25 -89.9829
26 -90.4626 27 -90.1895 28 -91.1396 29 -90.7435 30 -90.5862
31 -90.5788 32 -75.4947 33 -76.2127 34 -76.1355 35 -75.9449
36 -76.5088 37 -76.0446 38 -76.1309 39 -75.6362 40 -76.0799
41 -76.1753 42 -76.0882 43 -75.6759 44 -76.1414 45 -76.2454
46 -76.1458 47 -76.6714 48 -75.5218 49 -75.9432 50 -76.0905
51 -75.8177 52 -76.4842 53 -76.1454 54 -76.1437 55 -76.0790
56 -76.0687 57 -76.1778 58 -76.0694 59 -76.2167 60 -76.0802
61 -76.0410 62 -76.4577 63 -75.5212 64 -76.4033 65 -76.1186
66 -76.8184 67 -76.5570 68 -76.3439 69 -76.1015 70 -76.4845
71 -76.0909 72 -76.2613 73 -76.0731 74 -76.4497 75 -76.2145
76 -76.6693 77 -76.2381 78 -76.2639 79 -75.5466 80 -76.0286
81 -76.0799 82 -76.4777 83 -76.5445 84 -76.1537 85 -76.1414
86 -76.8362 87 -76.0694 88 -76.4319 89 -76.0565 90 -76.3588
91 -76.1314 92 -76.3781 93 -76.1442 94 -75.4859 95 -76.7336
96 -76.3190 97 -76.1995 98 -76.1982 99 -75.5697 100 -76.7585
101 -74.1305 102 -38.9827 103 -40.7273 104 -39.0202 105 -40.6919
106 -38.9919 107 -40.7682 108 -39.0222 109 -40.7549 110 -40.3406
111 -40.2434 112 -40.4477 113 -40.0579 114 -39.7274 115 -42.2147
116 -41.7964 117 -38.2564
E-fermi : -0.7270 XC(G=0): -6.1437 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -22.1595 2.00000
3 -21.8048 2.00000
4 -21.7423 2.00000
5 -21.6116 2.00000
6 -21.5697 2.00000
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215 -3.9693 2.00000
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255 -3.0846 2.00000
256 -3.0694 2.00000
257 -3.0622 2.00000
258 -3.0520 2.00000
259 -3.0376 2.00000
260 -3.0259 2.00000
261 -3.0245 2.00000
262 -2.9818 2.00000
263 -2.9745 2.00000
264 -2.9480 2.00000
265 -2.9150 2.00000
266 -2.8407 2.00000
267 -2.8135 2.00000
268 -2.7866 2.00000
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270 -2.7197 2.00000
271 -2.6751 2.00000
272 -2.6356 2.00000
273 -2.6032 2.00000
274 -2.5331 2.00000
275 -2.4910 2.00000
276 -2.4620 2.00000
277 -2.4211 2.00000
278 -2.2322 2.00000
279 -1.8187 2.00000
280 -0.8953 1.99980
281 2.2984 -0.00000
282 2.8790 -0.00000
283 3.0875 -0.00000
284 3.5644 -0.00000
285 3.7856 -0.00000
286 4.3617 -0.00000
287 4.3825 -0.00000
288 4.4026 -0.00000
289 4.4988 -0.00000
290 4.6429 0.00000
291 4.7045 0.00000
292 4.9635 0.00000
293 5.0586 0.00000
294 5.1031 0.00000
295 5.2221 0.00000
296 5.2457 0.00000
297 5.3193 0.00000
298 5.3630 0.00000
299 5.4396 0.00000
300 5.4646 0.00000
301 5.5591 0.00000
302 5.6003 0.00000
303 5.7604 0.00000
304 5.8143 0.00000
305 5.8280 0.00000
306 5.8823 0.00000
307 5.9648 0.00000
308 6.0020 0.00000
309 6.1084 0.00000
310 6.1380 0.00000
311 6.1797 0.00000
312 6.2092 0.00000
313 6.2398 0.00000
314 6.3043 0.00000
315 6.3426 0.00000
316 6.3591 0.00000
317 6.3975 0.00000
318 6.4123 0.00000
319 6.4388 0.00000
320 6.4799 0.00000
321 6.5031 0.00000
322 6.5684 0.00000
323 6.6006 0.00000
324 6.6336 0.00000
325 6.6526 0.00000
326 6.6954 0.00000
327 6.7312 0.00000
328 6.7507 0.00000
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330 6.8042 0.00000
331 6.8540 0.00000
332 6.8618 0.00000
333 6.8800 0.00000
334 6.9096 0.00000
335 6.9490 0.00000
336 6.9766 0.00000
337 7.0146 0.00000
338 7.0614 0.00000
339 7.0939 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -22.1563 2.00000
3 -21.8096 2.00000
4 -21.7265 2.00000
5 -21.6453 2.00000
6 -21.5433 2.00000
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339 7.1036 0.00000
--------------------------------------------------------------------------------------------------------
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
-0.001 -0.001 -0.000 4.282 -0.000 -0.000 7.985 -0.000
-0.001 -0.001 0.000 -0.000 4.282 0.000 -0.000 7.986
-0.003 -0.005 7.986 -0.000 0.000 14.903 -0.001 0.000
-0.002 -0.002 -0.000 7.985 -0.000 -0.001 14.903 -0.001
-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
13.356 -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
-0.082 0.047 -1.968 -0.015 0.045 0.667 0.005 -0.017
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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 57543.28511 57668.88543-69111.73534 55.10684 288.04414 -139.22814
Hartree 67607.73620 67359.43297-56902.72550 44.81528 339.13366 -110.21911
E(xc) -2611.12168 -2609.22028 -2611.02732 0.76348 -0.07950 -0.48914
Local ************************118120.04313 -77.77959 -643.29084 226.70911
n-local -801.76445 -792.13046 -776.55193 -8.27167 -2.21583 0.70087
augment 336.56109 330.68429 328.85877 0.01352 0.72532 2.04753
Kinetic 10557.76635 10461.02730 10436.08833 -3.32870 9.68048 35.23883
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5896641 -24.7414941 -33.4526752 11.3191637 -8.0025639 14.7599649
in kB -4.7461505 -17.8198542 -24.0940095 8.1525330 -5.7637797 10.6307412
external PRESSURE = -15.5533381 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2224.50
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.775E+02 -.148E+03 -.690E+03 -.890E+02 0.171E+03 0.664E+03 0.113E+02 -.230E+02 0.261E+02 -.278E-03 0.194E-03 0.603E-03
-.931E+02 0.743E+02 -.950E+03 0.834E+02 -.106E+03 0.967E+03 0.106E+02 0.277E+02 -.136E+02 -.134E-03 -.217E-03 0.677E-03
0.127E+03 -.123E+03 -.746E+03 -.160E+03 0.145E+03 0.708E+03 0.278E+02 -.197E+02 0.240E+02 -.120E-03 -.202E-03 0.898E-03
-.121E+02 -.496E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.535E+00 -.352E-04 -.131E-03 -.599E-04
-.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 0.149E-04 -.317E-04 -.151E-03
-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.129E+00 -.264E-04 -.490E-04 0.827E-05
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.721E+01 0.457E-05 0.985E-04 -.146E-03
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.477E+00 -.246E-04 -.110E-03 -.270E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.586E-04 -.398E-04 -.133E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.327E+00 -.409E-04 -.685E-04 0.286E-04
-.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.537E-04 0.103E-03 -.130E-03
-.287E+02 0.389E+02 -.267E+02 0.341E+02 -.422E+02 0.220E+02 -.541E+01 0.323E+01 0.472E+01 0.669E-04 -.551E-04 -.469E-06
0.451E+02 0.542E+02 -.951E+02 -.509E+02 -.588E+02 0.917E+02 0.576E+01 0.462E+01 0.339E+01 -.194E-04 -.333E-05 0.496E-04
0.485E+02 -.750E+02 -.146E+03 -.535E+02 0.815E+02 0.145E+03 0.500E+01 -.661E+01 0.525E+00 -.271E-04 -.224E-04 0.747E-04
-.258E+02 0.745E+02 -.161E+03 0.281E+02 -.824E+02 0.161E+03 -.227E+01 0.780E+01 -.323E+00 -.494E-05 0.682E-04 0.152E-03
0.257E+02 -.406E+01 -.196E+03 -.301E+02 0.147E+01 0.202E+03 0.433E+01 0.259E+01 -.646E+01 0.295E-04 0.361E-04 0.627E-04
-.923E+02 -.414E+02 -.173E+03 0.106E+03 0.492E+02 0.178E+03 -.954E+01 -.519E+01 -.304E+01 -.184E-03 -.128E-03 0.985E-05
-.340E+02 0.202E+02 -.193E+03 0.474E+02 -.291E+02 0.215E+03 -.689E+01 0.467E+01 -.112E+02 -.536E-05 -.547E-04 0.502E-04
0.299E+02 -.534E+02 -.166E+03 -.284E+02 0.509E+02 0.164E+03 0.521E+00 -.130E+01 -.173E+01 -.232E-04 0.480E-04 0.188E-03
-----------------------------------------------------------------------------------------------
-.717E+02 -.874E+02 0.537E+02 0.146E-11 -.256E-12 -.287E-11 0.717E+02 0.874E+02 -.537E+02 0.125E-03 -.888E-03 0.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.006202 0.071214 0.142692
3.59852 1.21201 7.19910 -0.073375 -0.060400 -0.005170
2.96194 0.86800 14.27343 0.022287 -0.033437 -0.065889
0.93550 3.87752 3.50982 0.000200 -0.034170 0.032390
0.86725 3.72603 10.84013 -0.117412 0.413899 -0.507520
3.38170 3.61775 5.35951 -0.006037 0.016842 -0.025987
3.32968 3.40093 12.57767 -0.051861 0.092499 0.141116
1.21249 6.15458 8.95201 -0.089396 -0.195408 0.252698
3.65594 6.08705 7.18763 -0.022121 0.009116 0.099771
3.12250 5.80447 14.40417 -0.135557 0.267436 0.411266
1.06302 8.73520 3.43736 0.006344 -0.006065 0.023877
0.81718 8.54004 10.86348 0.304490 -0.111144 0.007669
3.46113 8.49872 5.35635 -0.012857 -0.034839 -0.028334
3.32460 8.19097 12.62191 0.039914 -0.103550 0.166527
6.04509 1.69179 9.06343 0.024095 -0.057437 -0.148359
8.42924 0.96791 7.22369 0.071004 -0.027478 -0.042350
7.92222 1.18516 14.44513 -0.006791 -0.074412 -0.067423
5.77098 3.59982 3.48316 0.045092 -0.005874 0.051553
5.80366 4.14238 10.80307 -0.277689 0.833926 -0.204368
8.20936 3.39079 5.37960 0.028434 0.037091 -0.025318
8.12367 3.44381 12.55994 0.044749 0.016562 -0.030707
6.11699 6.61877 9.02632 -0.066198 -0.058702 0.163138
8.49158 5.89577 7.15046 0.045122 0.029329 0.071414
7.95357 6.39923 15.27967 0.361380 0.427027 -0.106899
5.84218 8.47711 3.46119 0.040323 -0.000998 0.055360
5.70641 9.01642 10.85556 0.306767 -0.668451 0.635323
8.30775 8.28976 5.30811 -0.001010 0.014917 -0.046034
8.15189 8.34152 12.76836 0.027376 -0.004558 -0.009734
9.39754 3.78059 15.24599 0.280168 0.039076 -0.202794
5.31049 2.10543 15.27591 -0.293361 -0.325650 -0.209189
6.00520 4.74364 16.72348 -6.253613 3.691921 -1.340553
0.65333 0.17188 2.42458 -0.012110 -0.008871 -0.004200
0.74994 0.30361 10.27605 -0.128563 0.030397 -0.115229
2.89341 2.36961 6.29161 0.001163 0.024021 0.007446
2.97476 1.83145 12.94850 0.016138 -0.045365 -0.015849
1.46045 2.64167 2.52413 0.006205 0.032875 -0.013232
1.47769 2.71859 9.72552 -0.024090 -0.153558 -0.110058
4.03057 4.79419 6.27937 0.020714 -0.087765 -0.032358
3.45997 4.28833 13.94643 0.049815 -0.127531 -0.108336
4.48867 3.03385 4.31613 0.035867 -0.020643 -0.018221
4.32554 3.67707 11.26406 -0.446941 -0.684256 1.283279
2.12600 4.26732 4.55778 -0.049075 0.021045 -0.008877
1.88502 3.95775 12.04780 -0.025081 0.016064 -0.065522
2.56083 0.70821 8.35057 0.040402 -0.002931 -0.044444
1.47417 0.71956 14.92495 -0.054638 0.007193 0.025903
0.09234 1.43359 7.87808 -0.042811 0.024273 -0.057970
8.73444 2.24714 15.40933 -0.058192 0.098436 0.125080
0.45069 5.09392 2.57366 -0.009137 -0.004711 0.003600
0.64666 5.15975 10.10701 -0.234817 0.139743 -0.416009
2.96019 7.25541 6.28748 -0.016402 0.062041 -0.035081
3.65871 6.70338 13.14652 0.018397 0.083941 -0.210261
1.57142 7.45479 2.50207 0.001462 -0.009304 -0.005150
1.35941 7.60751 9.65855 -0.030791 0.101174 0.011913
4.06550 9.69238 6.28906 0.022227 -0.042742 -0.006120
3.63613 9.19285 13.86717 0.000066 0.043526 -0.027084
4.59993 7.91068 4.35144 0.026550 0.002515 -0.001095
4.24174 8.50351 11.33393 0.407871 0.232164 -0.457489
2.23129 9.13437 4.50555 -0.034403 0.023617 -0.001856
1.77824 8.44496 12.17647 -0.087696 0.026491 -0.070967
2.65578 5.64968 8.40041 0.061189 0.022130 -0.089951
0.23574 6.28246 7.66394 -0.022065 0.058447 -0.092640
9.06737 5.29544 15.86971 0.019513 -0.177545 0.249162
5.39286 9.64919 2.45196 0.009741 -0.013118 -0.010821
5.56414 0.80571 10.34677 0.097067 -0.033250 0.206498
7.92117 1.92295 6.01240 -0.027051 0.037610 0.012842
7.62109 1.95189 13.02265 0.024179 -0.016800 0.021137
6.29447 2.33133 2.54012 -0.011262 0.014879 -0.011347
6.37552 3.18754 9.61375 0.077076 -0.065202 0.158481
8.52188 4.35878 6.64657 -0.007158 -0.102803 -0.062420
8.93503 4.18444 13.73465 -0.061258 -0.042144 -0.066033
9.45771 3.23266 4.35854 0.068737 -0.027049 -0.028576
9.17844 3.20512 11.41567 1.096617 -0.301533 -1.762945
6.93539 3.97313 4.56129 -0.058934 0.015566 -0.014513
6.83537 4.25405 12.05738 -0.006210 0.016109 -0.011410
7.34988 0.97375 8.43341 -0.074928 0.023664 0.048353
6.50931 0.93980 15.25631 0.022319 0.049748 0.059926
4.90850 1.83569 7.92020 0.052799 0.011657 0.052879
3.84573 1.45115 15.53111 0.066183 0.029843 0.058750
5.35614 4.78866 2.48025 -0.005341 0.003708 -0.031285
5.68422 5.66589 10.26642 -0.169195 0.053236 -0.349807
8.00619 6.80270 5.89388 -0.030105 0.048901 -0.023840
8.06855 7.00362 13.73804 -0.037652 -0.007050 -0.065787
6.33458 7.19421 2.52223 0.007903 0.009598 -0.007081
6.27448 8.11851 9.63065 0.002706 0.100298 -0.088242
8.62408 9.22829 6.60010 0.010678 -0.041893 -0.010475
8.63165 9.53195 13.90277 -0.015384 0.054435 0.019962
9.55504 8.15649 4.28762 0.072840 -0.023716 -0.013305
9.08290 8.09782 11.38952 -0.825351 0.253812 1.784078
7.03777 8.88650 4.49301 -0.073742 0.046509 -0.031328
6.71363 8.84787 12.16823 0.000971 0.001285 -0.020315
7.51958 6.08489 8.43223 -0.009262 -0.012516 -0.036009
6.56608 5.56965 15.45522 -0.446993 0.276366 -0.759632
5.02470 6.66391 7.83341 -0.014633 0.018332 -0.075116
3.92275 5.94023 15.82325 -1.015646 2.983706 3.625188
5.54602 3.27249 16.36004 -0.880554 -1.108733 -0.525208
5.29672 2.66719 13.73071 0.012267 0.097668 -0.007193
8.09118 7.60957 16.37590 0.019066 -0.033398 -0.010991
1.17814 3.56056 15.75427 -0.072818 -0.002312 0.002561
1.58726 6.32115 14.61211 -0.224505 0.058711 -0.185568
7.05078 4.49588 17.74323 0.871863 -3.525138 3.563449
4.72850 5.90745 18.24504 -5.066489 2.887625 -13.093670
0.96103 1.11568 2.52083 0.002761 -0.016445 -0.007626
1.90207 2.92574 1.70741 0.008440 -0.015096 0.004450
0.89076 5.98822 2.57460 0.009576 0.006439 -0.003411
2.00258 7.70348 1.66802 0.001208 -0.012690 0.017481
5.72800 0.84158 2.53904 0.004033 -0.013911 -0.022888
6.67070 2.59686 1.68494 0.001276 -0.010752 0.009640
5.73064 5.71084 2.54542 0.013870 0.016442 -0.004679
6.72419 7.44694 1.66909 0.005514 -0.017290 0.012897
5.98344 2.25146 13.16631 0.059546 -0.036810 -0.034796
0.79415 0.16396 14.49421 0.026990 -0.000365 0.005785
7.49511 8.37178 16.28550 -0.021409 -0.007912 0.031989
1.43021 2.61391 15.77931 0.028026 -0.016997 0.003444
1.09211 5.99669 15.38639 0.019555 0.005651 0.044676
7.79769 4.91930 17.97336 4.289244 2.580982 1.433171
5.13750 5.63260 18.90383 6.517281 -4.247580 10.950762
3.51373 6.80042 16.82557 1.970515 -3.793430 -3.638628
-----------------------------------------------------------------------------------
total drift: 0.004899 -0.027732 0.048810
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -841.1695687143 eV
energy without entropy= -841.1811645417 energy(sigma->0) = -841.17343399
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.930 0.474 2.011
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.633 0.991 0.504 2.129
11 0.627 0.983 0.505 2.115
12 0.620 0.983 0.517 2.120
13 0.619 0.975 0.508 2.102
14 0.627 0.997 0.526 2.149
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.952 0.476 2.048
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.519 2.118
21 0.637 1.033 0.559 2.229
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.619 0.946 0.470 2.036
25 0.629 0.983 0.500 2.112
26 0.615 0.966 0.502 2.083
27 0.617 0.981 0.518 2.116
28 0.599 0.893 0.434 1.926
29 0.623 0.953 0.470 2.046
30 0.627 0.978 0.497 2.101
31 0.635 0.983 0.512 2.131
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 1.237 2.996 0.006 4.239
40 1.235 2.990 0.006 4.230
41 1.234 2.977 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.237 3.007 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.972 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.960 0.006 4.202
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 2.991 0.006 4.235
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 2.986 0.007 4.234
56 1.235 2.991 0.006 4.231
57 1.232 3.005 0.005 4.243
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.234
60 1.236 2.989 0.006 4.231
61 1.233 3.001 0.005 4.239
62 1.241 2.955 0.006 4.202
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 2.989 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 2.998 0.007 4.246
71 1.230 3.006 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.232 2.996 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.232 3.004 0.005 4.241
76 1.241 2.952 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.972 0.007 4.222
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 2.969 0.004 4.202
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 4.188
87 1.229 3.009 0.004 4.242
88 1.238 2.959 0.006 4.202
89 1.233 2.995 0.005 4.233
90 1.229 2.980 0.004 4.214
91 1.231 3.008 0.005 4.244
92 1.240 2.990 0.007 4.237
93 1.231 3.007 0.005 4.242
94 1.255 2.833 0.005 4.094
95 1.232 3.019 0.005 4.256
96 1.246 2.982 0.011 4.239
97 1.243 2.956 0.011 4.209
98 1.247 2.954 0.011 4.213
99 1.243 2.966 0.010 4.219
100 1.241 3.103 0.013 4.357
101 1.263 2.916 0.015 4.194
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.148 0.006 0.000 0.155
111 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.158
113 0.148 0.006 0.000 0.154
114 0.151 0.006 0.000 0.157
115 0.178 0.009 0.001 0.188
116 0.219 0.012 0.001 0.233
117 0.082 0.001 0.000 0.083
--------------------------------------------------
tot 108.21 239.41 16.17 363.79
total amount of memory used by VASP MPI-rank0 426138. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12072. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1024.806
User time (sec): 832.446
System time (sec): 192.360
Elapsed time (sec): 1025.065
Maximum memory used (kb): 942560.
Average memory used (kb): N/A
Minor page faults: 294225
Major page faults: 0
Voluntary context switches: 22368