iterations/neb0_image07_iter13_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 23:33:03
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 78 1.64 35 1.64
4 0.096 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.089 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.347 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.342 0.349 0.537- 43 1.64 35 1.65 39 1.66 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 0.322 0.597 0.617- 39 1.63 99 1.64 51 1.65 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 88 1.63 59 1.63
13 0.355 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.342 0.841 0.539- 57 1.61 51 1.62 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 1.64 92 1.65 82 1.67 62 1.68
25 0.600 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.586 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.853 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.837 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.63 70 1.63 62 1.67 47 1.68
30 0.544 0.215 0.651- 95 1.62 78 1.63 96 1.65 76 1.67
31 0.592 0.504 0.716- 100 1.68 95 1.69 92 1.71 101 1.94
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 0.356 0.442 0.596- 10 1.63 7 1.66
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 0.073 0.637- 111 0.98 3 1.63
46 0.009 0.147 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.046 0.523 0.110- 104 1.00 4 1.61
49 0.066 0.530 0.431- 5 1.63 8 1.63
50 0.304 0.745 0.268- 9 1.63 13 1.63
51 0.376 0.687 0.562- 14 1.62 10 1.65
52 0.161 0.765 0.107- 105 0.97 11 1.67
53 0.140 0.781 0.412- 12 1.62 8 1.62
54 0.417 0.995 0.268- 2 1.63 13 1.63
55 0.374 0.944 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 0.866 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 0.929 0.542 0.678- 29 1.67 24 1.68
63 0.553 0.990 0.105- 106 1.00 25 1.61
64 0.571 0.083 0.442- 26 1.62 15 1.63
65 0.813 0.197 0.257- 16 1.62 20 1.62
66 0.783 0.200 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 0.918 0.429 0.586- 21 1.61 29 1.63
71 0.971 0.332 0.186- 20 1.62 4 1.62
72 0.942 0.329 0.487- 21 1.57 5 1.63
73 0.712 0.408 0.195- 20 1.62 18 1.63
74 0.702 0.437 0.515- 21 1.60 19 1.63
75 0.754 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.097 0.651- 17 1.65 30 1.67
77 0.504 0.188 0.338- 15 1.62 2 1.62
78 0.394 0.148 0.663- 30 1.63 3 1.64
79 0.550 0.491 0.106- 108 1.00 18 1.61
80 0.583 0.581 0.438- 19 1.62 22 1.62
81 0.822 0.698 0.252- 23 1.62 27 1.63
82 0.829 0.719 0.586- 28 1.65 24 1.67
83 0.650 0.738 0.108- 109 0.97 25 1.66
84 0.644 0.833 0.411- 26 1.62 22 1.62
85 0.885 0.947 0.282- 16 1.62 27 1.63
86 0.886 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 0.669 0.574 0.658- 24 1.65 31 1.71
93 0.516 0.684 0.334- 22 1.62 9 1.62
94 0.397 0.621 0.680- 117 0.99 10 1.67
95 0.564 0.339 0.697- 30 1.62 31 1.69
96 0.543 0.273 0.585- 110 0.98 30 1.65
97 0.830 0.781 0.699- 112 0.97 24 1.64
98 0.121 0.366 0.673- 113 0.98 29 1.63
99 0.163 0.648 0.624- 114 0.98 10 1.64
100 0.718 0.461 0.762- 115 0.97 31 1.68
101 0.485 0.603 0.773- 116 0.95 31 1.94
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 0.230 0.562- 96 0.98
111 0.082 0.016 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 0.658- 99 0.98
115 0.800 0.514 0.769- 100 0.97
116 0.524 0.583 0.809- 101 0.95
117 0.369 0.677 0.713- 94 0.99
LATTYP: Found a simple tetragonal cell.
ALAT = 9.7443200000
C/A-ratio = 2.4042395980
Lattice vectors:
A1 = ( 9.7443200000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.7443200000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 23.4276800000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2224.4997
direct lattice vectors reciprocal lattice vectors
9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000
0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000
0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551
length of vectors
9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551
position of ions in fractional coordinates (direct lattice)
0.123625020 0.130482210 0.386154560
0.369294170 0.124380760 0.307290300
0.303689550 0.088930480 0.609214260
0.096004230 0.397925680 0.149815050
0.089000070 0.382379780 0.462705950
0.347043490 0.371267680 0.228768240
0.341964690 0.348861130 0.536985050
0.124430330 0.631606670 0.382112690
0.375187010 0.624676660 0.306800810
0.321631820 0.597090970 0.616712480
0.109090890 0.896440360 0.146722060
0.083862180 0.876411890 0.463702690
0.355194920 0.872171410 0.228633580
0.341542970 0.840513770 0.538907810
0.620370310 0.173617620 0.386868490
0.865041150 0.099330540 0.308339930
0.813208780 0.121823990 0.616707960
0.592240810 0.369427990 0.148677110
0.595593870 0.425107410 0.461124310
0.842476520 0.347975970 0.229625940
0.833909220 0.353319330 0.536141200
0.627749010 0.679243450 0.385284490
0.871438600 0.605047320 0.305213990
0.816789130 0.656812620 0.652058890
0.599547400 0.869953600 0.147739500
0.585614060 0.925299620 0.463364780
0.852574110 0.850727590 0.226574330
0.837074630 0.856148310 0.544981060
0.964588950 0.387832640 0.650640020
0.544096080 0.215298140 0.651422200
0.592076980 0.503795920 0.716161270
0.067046850 0.017639020 0.103492190
0.076961420 0.031157740 0.438628490
0.296933040 0.243178980 0.268554530
0.304667130 0.187757730 0.552579480
0.149876740 0.271098260 0.107741380
0.151646480 0.278991870 0.415129530
0.413633060 0.491998390 0.268031950
0.355885630 0.441564560 0.595935800
0.460644810 0.311345100 0.184231860
0.443904030 0.377355710 0.480801150
0.218178070 0.437929030 0.194546860
0.194050310 0.406424080 0.514103980
0.262802610 0.072679470 0.356440280
0.151268840 0.073351540 0.637164180
0.009476160 0.147120430 0.336272340
0.896264540 0.230826100 0.657918660
0.046251230 0.522757600 0.109855400
0.066362640 0.529513550 0.431412990
0.303785920 0.744578170 0.268378070
0.375955690 0.687239620 0.561751920
0.161264910 0.765039570 0.106799920
0.139507900 0.780711860 0.412271060
0.417217450 0.994669700 0.268445630
0.373630260 0.943569630 0.591793190
0.472062530 0.811824980 0.185739460
0.435303740 0.872663410 0.483783860
0.228983730 0.937404740 0.192317520
0.182827200 0.866278570 0.519665670
0.272546440 0.579792210 0.358567760
0.024192790 0.644730000 0.327131680
0.929329620 0.542131730 0.677984800
0.553436000 0.990237700 0.104660880
0.571013320 0.082684920 0.441647420
0.812901370 0.197340870 0.256636420
0.782577370 0.200256420 0.555871100
0.645962970 0.239250630 0.108424000
0.654280170 0.327117700 0.410358680
0.874548190 0.447314850 0.283705700
0.917627910 0.429181910 0.586049070
0.970587300 0.331748480 0.186042480
0.941926720 0.328921910 0.487272850
0.711736260 0.407738150 0.194696580
0.701816400 0.436526160 0.514546850
0.754273190 0.099930330 0.359976310
0.668116450 0.096594650 0.651177020
0.503729170 0.188385610 0.338070050
0.393738670 0.148432620 0.662766400
0.549668410 0.491430750 0.105868170
0.583337230 0.581455360 0.438217320
0.821626080 0.698119510 0.251577470
0.829271810 0.718698920 0.586004270
0.650078860 0.738298310 0.107660150
0.643911890 0.833153290 0.411079860
0.885036570 0.947042590 0.281722130
0.885909600 0.978219140 0.593444560
0.980575050 0.837050610 0.183015100
0.932122710 0.831030040 0.486156630
0.722243160 0.911967440 0.191782260
0.689307640 0.907784350 0.519280860
0.771688900 0.624455430 0.359925960
0.669346390 0.574492720 0.657507580
0.515654500 0.683876040 0.334365410
0.396931890 0.620795300 0.679748900
0.564400710 0.338609940 0.697241040
0.543160990 0.273020120 0.585230690
0.830293050 0.780824530 0.699021440
0.121185060 0.365506790 0.672628890
0.162719600 0.648128750 0.623968950
0.718181680 0.461103390 0.762047900
0.485241740 0.602984240 0.772714230
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
0.614356020 0.230254960 0.561516560
0.081584020 0.016317210 0.618771770
0.768833750 0.858760230 0.695136580
0.147260110 0.268439780 0.673818160
0.113439520 0.615018760 0.657586690
0.800246490 0.514358640 0.768535780
0.523826360 0.582670130 0.808858440
0.368938890 0.677258880 0.713146820
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
0.30368955 0.08893048 0.60921426
0.09600423 0.39792568 0.14981505
0.08900007 0.38237978 0.46270595
0.34704349 0.37126768 0.22876824
0.34196469 0.34886113 0.53698505
0.12443033 0.63160667 0.38211269
0.37518701 0.62467666 0.30680081
0.32163182 0.59709097 0.61671248
0.10909089 0.89644036 0.14672206
0.08386218 0.87641189 0.46370269
0.35519492 0.87217141 0.22863358
0.34154297 0.84051377 0.53890781
0.62037031 0.17361762 0.38686849
0.86504115 0.09933054 0.30833993
0.81320878 0.12182399 0.61670796
0.59224081 0.36942799 0.14867711
0.59559387 0.42510741 0.46112431
0.84247652 0.34797597 0.22962594
0.83390922 0.35331933 0.53614120
0.62774901 0.67924345 0.38528449
0.87143860 0.60504732 0.30521399
0.81678913 0.65681262 0.65205889
0.59954740 0.86995360 0.14773950
0.58561406 0.92529962 0.46336478
0.85257411 0.85072759 0.22657433
0.83707463 0.85614831 0.54498106
0.96458895 0.38783264 0.65064002
0.54409608 0.21529814 0.65142220
0.59207698 0.50379592 0.71616127
0.06704685 0.01763902 0.10349219
0.07696142 0.03115774 0.43862849
0.29693304 0.24317898 0.26855453
0.30466713 0.18775773 0.55257948
0.14987674 0.27109826 0.10774138
0.15164648 0.27899187 0.41512953
0.41363306 0.49199839 0.26803195
0.35588563 0.44156456 0.59593580
0.46064481 0.31134510 0.18423186
0.44390403 0.37735571 0.48080115
0.21817807 0.43792903 0.19454686
0.19405031 0.40642408 0.51410398
0.26280261 0.07267947 0.35644028
0.15126884 0.07335154 0.63716418
0.00947616 0.14712043 0.33627234
0.89626454 0.23082610 0.65791866
0.04625123 0.52275760 0.10985540
0.06636264 0.52951355 0.43141299
0.30378592 0.74457817 0.26837807
0.37595569 0.68723962 0.56175192
0.16126491 0.76503957 0.10679992
0.13950790 0.78071186 0.41227106
0.41721745 0.99466970 0.26844563
0.37363026 0.94356963 0.59179319
0.47206253 0.81182498 0.18573946
0.43530374 0.87266341 0.48378386
0.22898373 0.93740474 0.19231752
0.18282720 0.86627857 0.51966567
0.27254644 0.57979221 0.35856776
0.02419279 0.64473000 0.32713168
0.92932962 0.54213173 0.67798480
0.55343600 0.99023770 0.10466088
0.57101332 0.08268492 0.44164742
0.81290137 0.19734087 0.25663642
0.78257737 0.20025642 0.55587110
0.64596297 0.23925063 0.10842400
0.65428017 0.32711770 0.41035868
0.87454819 0.44731485 0.28370570
0.91762791 0.42918191 0.58604907
0.97058730 0.33174848 0.18604248
0.94192672 0.32892191 0.48727285
0.71173626 0.40773815 0.19469658
0.70181640 0.43652616 0.51454685
0.75427319 0.09993033 0.35997631
0.66811645 0.09659465 0.65117702
0.50372917 0.18838561 0.33807005
0.39373867 0.14843262 0.66276640
0.54966841 0.49143075 0.10586817
0.58333723 0.58145536 0.43821732
0.82162608 0.69811951 0.25157747
0.82927181 0.71869892 0.58600427
0.65007886 0.73829831 0.10766015
0.64391189 0.83315329 0.41107986
0.88503657 0.94704259 0.28172213
0.88590960 0.97821914 0.59344456
0.98057505 0.83705061 0.18301510
0.93212271 0.83103004 0.48615663
0.72224316 0.91196744 0.19178226
0.68930764 0.90778435 0.51928086
0.77168890 0.62445543 0.35992596
0.66934639 0.57449272 0.65750758
0.51565450 0.68387604 0.33436541
0.39693189 0.62079530 0.67974890
0.56440071 0.33860994 0.69724104
0.54316099 0.27302012 0.58523069
0.83029305 0.78082453 0.69902144
0.12118506 0.36550679 0.67262889
0.16271960 0.64812875 0.62396895
0.71818168 0.46110339 0.76204790
0.48524174 0.60298424 0.77271423
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
0.61435602 0.23025496 0.56151656
0.08158402 0.01631721 0.61877177
0.76883375 0.85876023 0.69513658
0.14726011 0.26843978 0.67381816
0.11343952 0.61501876 0.65758669
0.80024649 0.51435864 0.76853578
0.52382636 0.58267013 0.80885844
0.36893889 0.67725888 0.71314682
position of ions in cartesian coordinates (Angst):
1.20464175 1.27146041 9.04670546
3.59852057 1.21200593 7.19909882
2.95924816 0.86656705 14.27247673
0.93549594 3.87751516 3.50981905
0.86724516 3.72603094 10.84012693
3.38170282 3.61775108 5.35950912
3.33221337 3.39941449 12.58031392
1.21248895 6.15457751 8.95201383
3.65594229 6.08704927 7.18763120
3.13408338 5.81824548 14.44814263
1.06301654 8.73520173 3.43735747
0.81717992 8.54003791 10.86347824
3.46113296 8.49871731 5.35635435
3.32810399 8.19023514 12.62535972
6.04508682 1.69178565 9.06343119
8.42923778 0.96790857 7.22368921
7.92416658 1.18709194 14.44803674
5.77098397 3.59982455 3.48315976
5.80365726 4.14238264 10.80307277
8.20936080 3.39078920 5.37960304
8.12587829 3.44285661 12.56054447
6.11698723 6.61876553 9.02632174
8.49157658 5.89577470 7.15045569
7.95905466 6.40019235 15.27622702
5.84218172 8.47710626 3.46119373
5.70641080 9.01641559 10.85556179
8.30775495 8.28976187 5.30811090
8.15672306 8.34258310 12.76764188
9.39926340 3.77916535 15.24298618
5.30184631 2.09793397 15.26131085
5.76938756 4.90914866 16.77799706
0.65332596 0.17188026 2.42458191
0.74993670 0.30361099 10.27604790
2.89341056 2.36961380 6.29160959
2.96877401 1.82957140 12.94565523
1.46044692 2.64166820 2.52413057
1.47769183 2.71858606 9.72552179
4.03057290 4.79418975 6.27936675
3.46786346 4.30274637 13.96139322
4.48867043 3.03384628 4.31612506
4.32554292 3.67707479 11.26405549
2.12599693 4.26732061 4.55778158
1.89088832 3.96032629 12.04426353
2.56083273 0.70821201 8.35056882
1.47401198 0.71476088 14.92727852
0.09233874 1.43358855 7.87808077
8.73348848 2.24924338 15.41350783
0.45068679 5.09391734 2.57365716
0.64665880 5.15974948 10.10700548
2.96018722 7.25540795 6.28747554
3.66343255 6.69668277 13.16054422
1.57141689 7.45479038 2.50207435
1.35940962 7.60750619 9.65855447
4.06550034 9.69237985 6.28905832
3.64077282 9.19444442 13.86434148
4.59992835 7.91068239 4.35144463
4.24173894 8.50351152 11.33393346
2.23129074 9.13437176 4.50555332
1.78152674 8.44129560 12.17456102
2.65577973 5.64968083 8.40041074
0.23574229 6.28245543 7.66393632
9.05568520 5.28270506 15.88361094
5.39285748 9.64919302 2.45196161
5.56413651 0.80570832 10.34677443
7.92117108 1.92295259 6.01239592
7.62568432 1.95136264 13.02277025
6.29446989 2.33133470 2.54012278
6.37551535 3.18753955 9.61375184
8.52187742 4.35877904 6.64656635
8.94166000 4.18208587 13.72977008
9.45771324 3.23266335 4.35854369
9.17843538 3.20512035 11.41567240
6.93538587 3.97313101 4.56128917
6.83872358 4.25365059 12.05463895
7.34987933 0.97375311 8.43340980
6.51034049 0.94124918 15.25556685
4.90849823 1.83568967 7.92019695
3.83671560 1.44637495 15.52707913
5.35614488 4.78865849 2.48024561
5.68422464 5.66588709 10.26641514
8.00618744 6.80269990 5.89387646
8.08068988 7.00323226 13.72872052
6.33457644 7.19421499 2.52222754
6.27448351 8.11851227 9.63064741
8.62407955 9.22828605 6.60009591
8.63258663 9.53208033 13.90302925
9.55503707 8.15648900 4.28761920
9.08290197 8.09782264 11.38952196
7.03776847 8.88650256 4.49301342
6.71683422 8.84574120 12.16554582
7.51958358 6.08489354 8.43223021
6.52232542 5.59804090 15.40387718
5.02470246 6.66390697 7.83340583
3.86783135 6.04922806 15.92493971
5.49970113 3.29952361 16.33473997
5.29273450 2.66039542 13.71059733
8.09064117 7.60860408 16.37645061
1.18086600 3.56161512 15.75813439
1.58559185 6.31557394 14.61814489
6.99819211 4.49313899 17.85301435
4.72835079 5.87567139 18.10290171
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
5.98648165 2.24367801 13.15503028
0.79498080 0.15900012 14.49638702
7.49176209 8.36803448 16.28543735
1.43494964 2.61576312 15.78599623
1.10539098 5.99293960 15.40573055
7.79785788 5.01207518 18.00501032
5.10433168 5.67772420 18.94967670
3.59505860 6.59942725 16.70737549
--------------------------------------------------------------------------------------------------------
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) : 0.4228482E+04 (-0.2385296E+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 = 45986.37506876
-Hartree energ DENC = -76108.21721677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22094664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01405597
eigenvalues EBANDS = -1921.97095025
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4228.48182076 eV
energy without entropy = 4228.46776478 energy(sigma->0) = 4228.47713543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) :-0.4652167E+04 (-0.4555160E+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 = 45986.37506876
-Hartree energ DENC = -76108.21721677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22094664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02099103
eigenvalues EBANDS = -6574.14501159
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.68530553 eV
energy without entropy = -423.70629656 energy(sigma->0) = -423.69230254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5176159E+03 (-0.5152895E+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 = 45986.37506876
-Hartree energ DENC = -76108.21721677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22094664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01226265
eigenvalues EBANDS = -7091.75215612
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.30117843 eV
energy without entropy = -941.31344108 energy(sigma->0) = -941.30526598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1248124E+02 (-0.1243319E+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 = 45986.37506876
-Hartree energ DENC = -76108.21721677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22094664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01221081
eigenvalues EBANDS = -7104.23334507
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.78241923 eV
energy without entropy = -953.79463004 energy(sigma->0) = -953.78648950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) :-0.4123331E+00 (-0.4117953E+00)
number of electron 560.0000444 magnetization
augmentation part 51.8719431 magnetization
Broyden mixing:
rms(total) = 0.80913E+01 rms(broyden)= 0.80857E+01
rms(prec ) = 0.84046E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -76108.21721677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.22094664
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01219004
eigenvalues EBANDS = -7104.64565739
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.19475232 eV
energy without entropy = -954.20694236 energy(sigma->0) = -954.19881567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1079850E+03 (-0.4712738E+02)
number of electron 560.0000378 magnetization
augmentation part 42.1889394 magnetization
Broyden mixing:
rms(total) = 0.37438E+01 rms(broyden)= 0.37415E+01
rms(prec ) = 0.37767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1289
1.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77419.82097916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.01041987
PAW double counting = 45696.79956095 -45300.06375949
entropy T*S EENTRO = 0.01216626
eigenvalues EBANDS = -5745.23942076
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.20977258 eV
energy without entropy = -846.22193884 energy(sigma->0) = -846.21382800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.4480996E+00 (-0.1433391E+01)
number of electron 560.0000376 magnetization
augmentation part 41.5328576 magnetization
Broyden mixing:
rms(total) = 0.14592E+01 rms(broyden)= 0.14590E+01
rms(prec ) = 0.14876E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2725
1.2725 1.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77629.66956402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.79868271
PAW double counting = 64977.35539806 -64580.20658417
entropy T*S EENTRO = 0.01251083
eigenvalues EBANDS = -5546.14435614
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.76167298 eV
energy without entropy = -845.77418381 energy(sigma->0) = -845.76584326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3465162E+00 (-0.9367214E-01)
number of electron 560.0000377 magnetization
augmentation part 41.7358016 magnetization
Broyden mixing:
rms(total) = 0.59959E+00 rms(broyden)= 0.59958E+00
rms(prec ) = 0.61738E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5574
1.0835 1.0835 2.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77733.35633959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.75993629
PAW double counting = 74809.82318432 -74412.72768884
entropy T*S EENTRO = 0.01266318
eigenvalues EBANDS = -5446.01915194
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.41515683 eV
energy without entropy = -845.42782001 energy(sigma->0) = -845.41937789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6211266E-01 (-0.4250132E-01)
number of electron 560.0000377 magnetization
augmentation part 41.6650594 magnetization
Broyden mixing:
rms(total) = 0.87835E-01 rms(broyden)= 0.87791E-01
rms(prec ) = 0.10019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4839
2.5136 1.3603 1.0308 1.0308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77866.25859154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.64117494
PAW double counting = 82627.81746861 -82231.26544037
entropy T*S EENTRO = 0.01255205
eigenvalues EBANDS = -5318.39244760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35304416 eV
energy without entropy = -845.36559621 energy(sigma->0) = -845.35722818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3138
total energy-change (2. order) : 0.3377907E-02 (-0.6500714E-02)
number of electron 560.0000377 magnetization
augmentation part 41.6257704 magnetization
Broyden mixing:
rms(total) = 0.57521E-01 rms(broyden)= 0.57492E-01
rms(prec ) = 0.68098E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
2.5583 1.6846 1.0208 1.0208 0.7318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77892.04528390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.16198171
PAW double counting = 82171.96102786 -81775.37594149
entropy T*S EENTRO = 0.01223058
eigenvalues EBANDS = -5293.15592077
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34966626 eV
energy without entropy = -845.36189684 energy(sigma->0) = -845.35374312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) : 0.5609264E-02 (-0.7363221E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6364594 magnetization
Broyden mixing:
rms(total) = 0.30703E-01 rms(broyden)= 0.30699E-01
rms(prec ) = 0.42199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
2.5012 2.2610 1.0191 1.0191 1.0204 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77908.24312457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.33027674
PAW double counting = 81945.62417279 -81548.94979104
entropy T*S EENTRO = 0.01223641
eigenvalues EBANDS = -5277.21006707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34405699 eV
energy without entropy = -845.35629340 energy(sigma->0) = -845.34813580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.4621187E-02 (-0.6633311E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6367595 magnetization
Broyden mixing:
rms(total) = 0.12207E-01 rms(broyden)= 0.12195E-01
rms(prec ) = 0.23550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
2.9847 2.5122 1.1554 1.1554 0.9256 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77928.74581233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.47623208
PAW double counting = 81641.32497350 -81244.58573668
entropy T*S EENTRO = 0.01232837
eigenvalues EBANDS = -5256.91366049
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33943581 eV
energy without entropy = -845.35176417 energy(sigma->0) = -845.34354526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.9229853E-04 (-0.4570276E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6416168 magnetization
Broyden mixing:
rms(total) = 0.14121E-01 rms(broyden)= 0.14114E-01
rms(prec ) = 0.19136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5063
3.1058 2.5359 1.1431 1.1431 1.1763 1.1763 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77947.02193325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57608146
PAW double counting = 81539.97399240 -81143.18428349
entropy T*S EENTRO = 0.01226669
eigenvalues EBANDS = -5238.78770706
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.33934351 eV
energy without entropy = -845.35161020 energy(sigma->0) = -845.34343240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3292190E-02 (-0.3174778E-03)
number of electron 560.0000377 magnetization
augmentation part 41.6396425 magnetization
Broyden mixing:
rms(total) = 0.94284E-02 rms(broyden)= 0.94185E-02
rms(prec ) = 0.12869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5248
3.3107 2.5224 1.8362 1.0561 1.0561 1.0457 0.8998 0.9981 0.9981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77957.24461603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.61118175
PAW double counting = 81602.64029975 -81205.85579626
entropy T*S EENTRO = 0.01222040
eigenvalues EBANDS = -5228.59816505
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34263570 eV
energy without entropy = -845.35485610 energy(sigma->0) = -845.34670916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3724584E-02 (-0.7590878E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6385743 magnetization
Broyden mixing:
rms(total) = 0.36527E-02 rms(broyden)= 0.36486E-02
rms(prec ) = 0.63204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7534
5.1353 2.8128 2.4681 1.0650 1.0650 1.1053 1.1053 0.8987 0.9395 0.9395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77965.89126909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.63797469
PAW double counting = 81664.71195533 -81267.93116399
entropy T*S EENTRO = 0.01226623
eigenvalues EBANDS = -5219.97836320
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34636028 eV
energy without entropy = -845.35862651 energy(sigma->0) = -845.35044902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.3520616E-02 (-0.7249065E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6370010 magnetization
Broyden mixing:
rms(total) = 0.36505E-02 rms(broyden)= 0.36478E-02
rms(prec ) = 0.43035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
5.8100 2.8010 2.4988 1.0672 1.0672 1.3479 1.0390 1.0390 1.0312 0.9243
0.9243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77973.69730516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65540568
PAW double counting = 81703.15289072 -81306.37745557
entropy T*S EENTRO = 0.01226971
eigenvalues EBANDS = -5212.18792603
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.34988090 eV
energy without entropy = -845.36215061 energy(sigma->0) = -845.35397080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1350047E-02 (-0.2637649E-04)
number of electron 560.0000377 magnetization
augmentation part 41.6370497 magnetization
Broyden mixing:
rms(total) = 0.24096E-02 rms(broyden)= 0.24076E-02
rms(prec ) = 0.28452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7028
5.9936 2.7863 2.4865 1.6239 1.0756 1.0756 1.0319 1.0319 0.9766 0.9766
0.8904 0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77974.85476235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.65204344
PAW double counting = 81688.07050758 -81291.29464548
entropy T*S EENTRO = 0.01226327
eigenvalues EBANDS = -5211.02887715
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35123095 eV
energy without entropy = -845.36349421 energy(sigma->0) = -845.35531870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.6129903E-03 (-0.2383205E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6372697 magnetization
Broyden mixing:
rms(total) = 0.16007E-02 rms(broyden)= 0.16005E-02
rms(prec ) = 0.19557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8488
6.9885 2.9936 2.6070 2.3562 0.9900 0.9900 1.1156 1.1156 1.0466 1.0466
0.9503 0.9173 0.9173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77975.19754950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64807407
PAW double counting = 81676.97999480 -81280.20355237
entropy T*S EENTRO = 0.01226057
eigenvalues EBANDS = -5210.68331126
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35184394 eV
energy without entropy = -845.36410451 energy(sigma->0) = -845.35593079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.7002085E-03 (-0.4909084E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6376306 magnetization
Broyden mixing:
rms(total) = 0.67218E-03 rms(broyden)= 0.67122E-03
rms(prec ) = 0.83253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8567
7.5202 3.4520 2.6340 2.4436 1.0245 1.0245 1.2144 1.0782 1.0782 1.0284
0.9151 0.9151 0.8327 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77975.67047637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64328435
PAW double counting = 81672.47339906 -81275.69699692
entropy T*S EENTRO = 0.01226359
eigenvalues EBANDS = -5210.20625760
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35254414 eV
energy without entropy = -845.36480773 energy(sigma->0) = -845.35663201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.1384831E-03 (-0.2172829E-05)
number of electron 560.0000377 magnetization
augmentation part 41.6376133 magnetization
Broyden mixing:
rms(total) = 0.57422E-03 rms(broyden)= 0.57363E-03
rms(prec ) = 0.65968E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8510
7.8116 3.6983 2.7285 2.4415 1.4287 0.9694 0.9694 1.1068 1.1068 1.0191
1.0191 0.9312 0.9312 0.8014 0.8014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77975.76374573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64368010
PAW double counting = 81673.03663790 -81276.26063609
entropy T*S EENTRO = 0.01226616
eigenvalues EBANDS = -5210.11312471
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35268263 eV
energy without entropy = -845.36494879 energy(sigma->0) = -845.35677135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5981168E-04 (-0.5303710E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6375818 magnetization
Broyden mixing:
rms(total) = 0.45468E-03 rms(broyden)= 0.45461E-03
rms(prec ) = 0.50601E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8739
7.8862 4.0101 2.7928 2.4309 1.9849 1.0063 1.0063 1.1883 1.1883 1.0445
1.0445 0.9340 0.9340 0.8592 0.8364 0.8364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77975.76047950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64461484
PAW double counting = 81673.68013201 -81276.90377116
entropy T*S EENTRO = 0.01226680
eigenvalues EBANDS = -5210.11774517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35274244 eV
energy without entropy = -845.36500924 energy(sigma->0) = -845.35683137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.3355430E-04 (-0.3561232E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6375514 magnetization
Broyden mixing:
rms(total) = 0.22515E-03 rms(broyden)= 0.22503E-03
rms(prec ) = 0.25612E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8743
7.9991 4.3519 2.8271 2.4864 2.0393 1.0236 1.0236 1.1368 1.1368 1.1314
1.1314 1.0780 0.9443 0.9443 0.9546 0.8268 0.8268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77975.73835295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64533002
PAW double counting = 81675.05197142 -81278.27527539
entropy T*S EENTRO = 0.01226580
eigenvalues EBANDS = -5210.14095463
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35277599 eV
energy without entropy = -845.36504179 energy(sigma->0) = -845.35686459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.9043943E-05 (-0.1331838E-06)
number of electron 560.0000377 magnetization
augmentation part 41.6375514 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 45986.37506876
-Hartree energ DENC = -77975.74392643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.64583260
PAW double counting = 81675.18221356 -81278.40554999
entropy T*S EENTRO = 0.01226529
eigenvalues EBANDS = -5210.13585982
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.35278504 eV
energy without entropy = -845.36505033 energy(sigma->0) = -845.35687347
--------------------------------------------------------------------------------------------------------
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 -90.2063 2 -90.2446 3 -90.0839 4 -89.9921 5 -89.9656
6 -90.2140 7 -90.3297 8 -90.1070 9 -90.1933 10 -90.0193
11 -89.9694 12 -90.2889 13 -90.2028 14 -90.1049 15 -90.3435
16 -90.2232 17 -90.9662 18 -90.0055 19 -90.2434 20 -90.1836
21 -90.2491 22 -90.1393 23 -90.1239 24 -90.4613 25 -89.9880
26 -90.4202 27 -90.1805 28 -91.0261 29 -90.6135 30 -90.3722
31 -90.7930 32 -75.5028 33 -76.1792 34 -76.1201 35 -75.9238
36 -76.5171 37 -76.0057 38 -76.1156 39 -75.7196 40 -76.0772
41 -76.1329 42 -76.0846 43 -75.6439 44 -76.1151 45 -76.1911
46 -76.1195 47 -76.4953 48 -75.5297 49 -75.9028 50 -76.0757
51 -75.9025 52 -76.4975 53 -76.1094 54 -76.1289 55 -76.0893
56 -76.0673 57 -76.1686 58 -76.0669 59 -76.2045 60 -76.0530
61 -76.0149 62 -76.2879 63 -75.5319 64 -76.3630 65 -76.1030
66 -76.7131 67 -76.5642 68 -76.2953 69 -76.0837 70 -76.3790
71 -76.0868 72 -76.1931 73 -76.0691 74 -76.3537 75 -76.1834
76 -76.5606 77 -76.2098 78 -76.1737 79 -75.5582 80 -75.9836
81 -76.0652 82 -76.3430 83 -76.5581 84 -76.1105 85 -76.1246
86 -76.7361 87 -76.0671 88 -76.3731 89 -76.0540 90 -76.2775
91 -76.0998 92 -75.8497 93 -76.1166 94 -76.5061 95 -75.9966
96 -76.2016 97 -76.1107 98 -76.1477 99 -75.7454 100 -75.3222
101 -75.3271 102 -38.9908 103 -40.7395 104 -39.0299 105 -40.7110
106 -39.0016 107 -40.7765 108 -39.0349 109 -40.7726 110 -40.2183
111 -40.1885 112 -40.3794 113 -40.0123 114 -39.8302 115 -39.7791
116 -39.7962 117 -40.1298
E-fermi : -1.7591 XC(G=0): -6.1425 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.7753 2.00000
3 -21.6233 2.00000
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250 -3.1680 2.00000
251 -3.1361 2.00000
252 -3.1130 2.00000
253 -3.0895 2.00000
254 -3.0740 2.00000
255 -3.0521 2.00000
256 -3.0447 2.00000
257 -3.0425 2.00000
258 -3.0189 2.00000
259 -3.0129 2.00000
260 -2.9817 2.00000
261 -2.9690 2.00000
262 -2.9492 2.00000
263 -2.9097 2.00000
264 -2.8920 2.00000
265 -2.8291 2.00000
266 -2.8049 2.00000
267 -2.7960 2.00000
268 -2.7706 2.00000
269 -2.7514 2.00000
270 -2.7163 2.00000
271 -2.6790 2.00000
272 -2.6337 2.00000
273 -2.6048 2.00000
274 -2.5930 2.00000
275 -2.5338 2.00000
276 -2.5207 2.00000
277 -2.4644 2.00001
278 -2.3709 2.00013
279 -2.2780 2.00150
280 -1.9292 2.00375
281 2.5856 -0.00000
282 3.0720 -0.00000
283 3.4670 -0.00000
284 3.8191 0.00000
285 4.3555 0.00000
286 4.3812 0.00000
287 4.4068 0.00000
288 4.4886 0.00000
289 4.6738 0.00000
290 4.7457 0.00000
291 4.8578 0.00000
292 5.0038 0.00000
293 5.0829 0.00000
294 5.2236 0.00000
295 5.2561 0.00000
296 5.3374 0.00000
297 5.3551 0.00000
298 5.3796 0.00000
299 5.4700 0.00000
300 5.5425 0.00000
301 5.5573 0.00000
302 5.6761 0.00000
303 5.7631 0.00000
304 5.8194 0.00000
305 5.8486 0.00000
306 5.9432 0.00000
307 5.9913 0.00000
308 6.0462 0.00000
309 6.1147 0.00000
310 6.1737 0.00000
311 6.2005 0.00000
312 6.2316 0.00000
313 6.2561 0.00000
314 6.3278 0.00000
315 6.3528 0.00000
316 6.3759 0.00000
317 6.3764 0.00000
318 6.4215 0.00000
319 6.4731 0.00000
320 6.4969 0.00000
321 6.5610 0.00000
322 6.5766 0.00000
323 6.6078 0.00000
324 6.6251 0.00000
325 6.6525 0.00000
326 6.7176 0.00000
327 6.7481 0.00000
328 6.7651 0.00000
329 6.8058 0.00000
330 6.8371 0.00000
331 6.8466 0.00000
332 6.8763 0.00000
333 6.8851 0.00000
334 6.9174 0.00000
335 6.9724 0.00000
336 7.0013 0.00000
337 7.0289 0.00000
338 7.0802 0.00000
339 7.0969 0.00000
k-point 2 : 0.5000 0.0000 0.0000
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2 -21.7254 2.00000
3 -21.6789 2.00000
4 -21.6060 2.00000
5 -21.5249 2.00000
6 -21.4628 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
19.198 26.790 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002
26.790 37.389 -0.003 -0.001 -0.001 -0.005 -0.002 -0.003
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-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.985
-0.004 -0.005 7.985 -0.000 0.000 14.901 -0.001 0.000
-0.002 -0.002 -0.000 7.984 -0.000 -0.001 14.901 -0.001
-0.002 -0.003 0.000 -0.000 7.985 0.000 -0.001 14.901
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.200 0.011 0.073 -0.082 -0.006 -0.032
-7.077 3.881 -0.118 -0.005 -0.041 0.047 0.003 0.019
0.200 -0.118 5.979 0.058 -0.117 -1.968 -0.015 0.045
0.011 -0.005 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
-0.006 0.003 -0.015 -2.147 -0.009 0.005 0.735 0.003
-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 57462.50493 57551.44822-69027.76674 -15.73395 321.42218 -157.16297
Hartree 67551.86675 67281.70184-56857.80867 20.79402 326.06460 -77.92096
E(xc) -2609.66358 -2607.79380 -2609.24454 0.76979 -0.06177 -0.33813
Local ************************117995.18561 15.22351 -654.15624 199.22304
n-local -804.53893 -796.22460 -781.45119 -10.05608 -1.80354 -2.68756
augment 336.98576 331.06454 328.83510 0.08497 0.45005 2.69173
Kinetic 10552.52404 10457.85980 10420.94985 -1.41550 5.00524 40.14106
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.4056892 -31.9737178 -47.7033890 9.6667630 -3.0794921 3.9462072
in kB -14.6970270 -23.0288028 -34.3579669 6.9624052 -2.2179784 2.8422227
external PRESSURE = -24.0279322 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
-----------------------------------------------------------------------------------------------
0.435E+01 0.106E+02 0.738E+02 -.392E+01 -.979E+01 -.736E+02 -.446E+00 -.720E+00 -.899E-01 -.127E-03 -.110E-03 -.608E-04
0.227E+01 0.766E+01 0.231E+03 -.241E+01 -.744E+01 -.231E+03 0.742E-01 -.273E+00 -.365E+00 0.266E-04 -.101E-05 0.327E-03
0.404E+02 0.531E+02 -.455E+03 -.402E+02 -.542E+02 0.455E+03 -.215E+00 0.102E+01 -.513E+00 -.627E-04 0.221E-04 0.464E-03
0.222E+01 -.921E+01 0.508E+03 -.255E+01 0.119E+02 -.509E+03 0.328E+00 -.269E+01 0.141E+01 -.215E-04 -.185E-03 0.651E-03
0.160E+02 -.152E+01 -.762E+02 -.134E+02 0.244E+01 0.768E+02 -.266E+01 -.517E+00 -.105E+01 -.250E-03 -.896E-04 -.149E-03
0.815E+01 0.265E+00 0.375E+03 -.796E+01 -.935E-01 -.376E+03 -.191E+00 -.155E+00 0.234E+00 -.109E-03 -.912E-04 0.785E-03
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0.894E+02 -.470E+02 0.892E+03 -.116E+03 0.426E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 0.372E-03 -.173E-03 0.902E-03
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0.689E+02 -.476E+02 0.909E+03 -.902E+02 0.409E+02 -.934E+03 0.214E+02 0.663E+01 0.247E+02 0.145E-04 -.365E-04 0.564E-03
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-.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.128E+00 0.100E-04 0.396E-04 0.124E-03
-.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.734E-04 0.130E-03 0.344E-05
-.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 0.954E-05 -.462E-04 0.755E-04
-.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.606E-04 -.121E-03 -.652E-05
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.328E+00 -.217E-05 0.114E-04 0.187E-03
-.418E+02 -.148E+02 0.211E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.641E-04 0.128E-03 0.245E-04
-.294E+02 0.389E+02 -.275E+02 0.349E+02 -.422E+02 0.228E+02 -.547E+01 0.323E+01 0.463E+01 0.121E-03 -.716E-04 -.441E-05
0.454E+02 0.541E+02 -.950E+02 -.512E+02 -.587E+02 0.916E+02 0.577E+01 0.463E+01 0.340E+01 0.701E-05 0.113E-03 0.649E-04
0.483E+02 -.750E+02 -.146E+03 -.534E+02 0.816E+02 0.145E+03 0.503E+01 -.659E+01 0.533E+00 0.862E-05 -.316E-04 0.596E-04
-.253E+02 0.746E+02 -.161E+03 0.276E+02 -.824E+02 0.161E+03 -.228E+01 0.780E+01 -.348E+00 -.646E-04 0.110E-03 0.165E-03
0.264E+02 -.376E+01 -.196E+03 -.307E+02 0.125E+01 0.203E+03 0.418E+01 0.256E+01 -.648E+01 0.408E-05 -.375E-04 0.645E-04
-.827E+02 -.420E+02 -.160E+03 0.898E+02 0.467E+02 0.161E+03 -.712E+01 -.433E+01 -.147E+01 -.184E-04 -.138E-03 0.567E-04
-.186E+02 0.437E+01 -.188E+03 0.229E+02 -.656E+01 0.198E+03 -.346E+01 0.181E+01 -.816E+01 0.444E-04 -.132E-03 0.977E-05
0.411E+02 -.711E+02 -.195E+03 -.428E+02 0.746E+02 0.201E+03 0.188E+01 -.416E+01 -.624E+01 0.588E-05 -.567E-04 0.842E-04
-----------------------------------------------------------------------------------------------
-.876E+02 -.874E+02 0.384E+02 0.888E-12 -.668E-12 0.298E-11 0.876E+02 0.874E+02 -.384E+02 0.174E-02 -.268E-02 0.389E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.20464 1.27146 9.04671 -0.007393 0.080874 0.160598
3.59852 1.21201 7.19910 -0.069033 -0.057731 0.016225
2.95925 0.86657 14.27248 -0.056516 -0.043732 -0.108743
0.93550 3.87752 3.50982 -0.001638 -0.036254 0.053704
0.86725 3.72603 10.84013 -0.115183 0.410301 -0.460760
3.38170 3.61775 5.35951 -0.005223 0.016349 -0.003362
3.33221 3.39941 12.58031 0.058036 0.268009 0.358540
1.21249 6.15458 8.95201 -0.095020 -0.197081 0.273162
3.65594 6.08705 7.18763 -0.017844 0.009552 0.121840
3.13408 5.81825 14.44814 -0.238126 0.148860 -0.297595
1.06302 8.73520 3.43736 0.003471 -0.002079 0.047287
0.81718 8.54004 10.86348 0.275918 -0.129354 -0.001676
3.46113 8.49872 5.35635 -0.012591 -0.034953 -0.004578
3.32810 8.19024 12.62536 0.031466 -0.206785 0.081907
6.04509 1.69179 9.06343 0.028777 -0.043958 -0.124186
8.42924 0.96791 7.22369 0.069285 -0.024733 -0.018450
7.92417 1.18709 14.44804 0.033541 -0.003736 -0.034041
5.77098 3.59982 3.48316 0.047792 -0.011219 0.074763
5.80366 4.14238 10.80307 -0.210396 0.828342 -0.150329
8.20936 3.39079 5.37960 0.029320 0.034974 -0.002125
8.12588 3.44286 12.56054 -0.052034 0.034133 0.003533
6.11699 6.61877 9.02632 -0.062481 -0.056997 0.189825
8.49158 5.89577 7.15046 0.044679 0.031094 0.096373
7.95905 6.40019 15.27623 -0.554375 -0.204838 0.071183
5.84218 8.47711 3.46119 0.041364 0.001823 0.081315
5.70641 9.01642 10.85556 0.397759 -0.667480 0.661104
8.30775 8.28976 5.30811 -0.000346 0.012292 -0.021672
8.15672 8.34258 12.76764 -0.049703 0.006670 0.027164
9.39926 3.77917 15.24299 -0.022289 0.036740 0.049171
5.30185 2.09793 15.26131 -0.049394 0.712550 0.436370
5.76939 4.90915 16.77800 0.285893 0.397450 1.420407
0.65333 0.17188 2.42458 -0.010831 -0.008637 -0.011377
0.74994 0.30361 10.27605 -0.118423 0.026259 -0.110830
2.89341 2.36961 6.29161 0.000553 0.028967 -0.003496
2.96877 1.82957 12.94566 -0.008157 0.030847 0.023099
1.46045 2.64167 2.52413 0.008487 0.030503 -0.020433
1.47769 2.71859 9.72552 -0.021328 -0.161962 -0.119658
4.03057 4.79419 6.27937 0.019733 -0.093502 -0.043791
3.46786 4.30275 13.96139 0.042537 0.125821 0.167916
4.48867 3.03385 4.31613 0.040959 -0.019774 -0.029699
4.32554 3.67707 11.26406 -0.471356 -0.664988 1.314067
2.12600 4.26732 4.55778 -0.054019 0.021852 -0.020123
1.89089 3.96033 12.04426 0.009169 0.019012 0.016329
2.56083 0.70821 8.35057 0.044573 -0.004429 -0.053438
1.47401 0.71476 14.92728 -0.059207 -0.020885 0.000992
0.09234 1.43359 7.87808 -0.045905 0.022095 -0.067142
8.73349 2.24924 15.41351 0.009948 0.017867 0.018201
0.45069 5.09392 2.57366 -0.007544 -0.000445 -0.004698
0.64666 5.15975 10.10701 -0.230392 0.146234 -0.425320
2.96019 7.25541 6.28748 -0.016885 0.067774 -0.046662
3.66343 6.69668 13.16054 0.010050 0.163065 0.234130
1.57142 7.45479 2.50207 0.004850 -0.013919 -0.015387
1.35941 7.60751 9.65855 -0.026104 0.097866 0.000729
4.06550 9.69238 6.28906 0.021512 -0.049097 -0.017628
3.64077 9.19444 13.86434 -0.008902 0.013408 0.011024
4.59993 7.91068 4.35144 0.032392 0.002311 -0.013752
4.24174 8.50351 11.33393 0.362062 0.161995 -0.391323
2.23129 9.13437 4.50555 -0.039424 0.023318 -0.013851
1.78153 8.44130 12.17456 -0.031473 -0.006208 -0.013771
2.65578 5.64968 8.40041 0.066474 0.022854 -0.099713
0.23574 6.28246 7.66394 -0.025351 0.058266 -0.103081
9.05569 5.28271 15.88361 -0.016207 -0.013160 0.042555
5.39286 9.64919 2.45196 0.008506 -0.013184 -0.020097
5.56414 0.80571 10.34677 0.085432 -0.038295 0.200041
7.92117 1.92295 6.01240 -0.027342 0.042720 0.001352
7.62568 1.95136 13.02277 0.008526 -0.037365 0.026127
6.29447 2.33133 2.54012 -0.012289 0.013328 -0.017512
6.37552 3.18754 9.61375 0.066902 -0.080828 0.133346
8.52188 4.35878 6.64657 -0.007557 -0.108321 -0.074292
8.94166 4.18209 13.72977 0.032133 0.019663 0.021306
9.45771 3.23266 4.35854 0.074916 -0.025389 -0.039720
9.17844 3.20512 11.41567 1.199054 -0.311487 -1.851809
6.93539 3.97313 4.56129 -0.065564 0.016894 -0.026380
6.83872 4.25365 12.05464 -0.028915 0.012417 -0.032429
7.34988 0.97375 8.43341 -0.068875 0.020723 0.035638
6.51034 0.94125 15.25557 -0.080777 0.039771 0.036155
4.90850 1.83569 7.92020 0.043714 0.008280 0.039293
3.83672 1.44637 15.52708 0.086287 -0.052200 0.036675
5.35614 4.78866 2.48025 -0.007313 0.009568 -0.042346
5.68422 5.66589 10.26642 -0.180877 0.065846 -0.364446
8.00619 6.80270 5.89388 -0.030583 0.054810 -0.036325
8.08069 7.00323 13.72872 0.046818 -0.043143 0.048956
6.33458 7.19421 2.52223 0.007400 0.005550 -0.017851
6.27448 8.11851 9.63065 -0.008242 0.092464 -0.109369
8.62408 9.22829 6.60010 0.010589 -0.047721 -0.022743
8.63259 9.53208 13.90303 -0.010096 0.079297 0.028605
9.55504 8.15649 4.28762 0.079657 -0.022742 -0.025480
9.08290 8.09782 11.38952 -0.713185 0.278206 1.687905
7.03777 8.88650 4.49301 -0.080363 0.046458 -0.044151
6.71683 8.84574 12.16555 -0.039839 0.021536 -0.030954
7.51958 6.08489 8.43223 -0.003218 -0.013848 -0.049790
6.52233 5.59804 15.40388 -0.859178 0.094326 0.984281
5.02470 6.66391 7.83341 -0.023232 0.017020 -0.088786
3.86783 6.04923 15.92494 0.466649 -0.422805 -0.561909
5.49970 3.29952 16.33474 -0.638220 0.975272 0.024044
5.29273 2.66040 13.71060 -0.074773 -0.031261 -0.021593
8.09064 7.60860 16.37645 0.085874 0.004936 0.038158
1.18087 3.56162 15.75813 -0.036061 0.023568 -0.030936
1.58559 6.31557 14.61814 -0.003801 -0.041422 0.100519
6.99819 4.49314 17.85301 -0.334793 0.016001 -0.012770
4.72835 5.87567 18.10290 0.874824 -1.270485 -3.434941
0.96103 1.11568 2.52083 0.002364 -0.016607 -0.006018
1.90207 2.92574 1.70741 0.007103 -0.015765 0.007717
0.89076 5.98822 2.57460 0.008143 0.003981 -0.000304
2.00258 7.70348 1.66802 -0.000493 -0.010897 0.023346
5.72800 0.84158 2.53904 0.005140 -0.012536 -0.021124
6.67070 2.59686 1.68494 0.003367 -0.011215 0.010381
5.73064 5.71084 2.54542 0.014630 0.014690 -0.001006
6.72419 7.44694 1.66909 0.008327 -0.016530 0.017908
5.98648 2.24368 13.15503 0.026675 -0.027442 -0.061268
0.79498 0.15900 14.49639 -0.019084 -0.000644 -0.001711
7.49176 8.36803 16.28544 -0.009083 0.018083 -0.000694
1.43495 2.61576 15.78600 0.017912 -0.019163 -0.001379
1.10539 5.99294 15.40573 -0.083095 0.050346 -0.023132
7.79786 5.01208 18.00501 -0.018801 0.355949 -0.122198
5.10433 5.67772 18.94968 0.793908 -0.389291 1.194896
3.59506 6.59943 16.70738 0.191293 -0.653511 -0.702005
-----------------------------------------------------------------------------------
total drift: -0.015410 -0.020688 0.050216
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.3527850369 eV
energy without entropy= -845.3650503285 energy(sigma->0) = -845.35687347
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.988 0.505 2.124
4 0.627 0.982 0.503 2.113
5 0.623 0.995 0.529 2.147
6 0.619 0.975 0.509 2.103
7 0.603 0.918 0.464 1.985
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.962 0.481 2.066
11 0.627 0.983 0.505 2.115
12 0.620 0.982 0.517 2.119
13 0.619 0.975 0.508 2.102
14 0.626 0.993 0.522 2.140
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.620 0.951 0.475 2.046
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 1.035 0.561 2.233
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.617 0.931 0.455 2.003
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 0.896 0.437 1.934
29 0.622 0.951 0.469 2.042
30 0.624 0.968 0.489 2.080
31 0.592 0.795 0.342 1.729
32 1.238 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 1.236 2.979 0.006 4.220
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 1.234 2.988 0.006 4.228
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 4.249
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 2.960 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 2.981 0.006 4.226
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 2.988 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 1.233 2.995 0.005 4.233
60 1.236 2.989 0.006 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.198
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 4.239
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 2.999 0.006 4.242
75 1.232 3.004 0.005 4.241
76 1.241 2.952 0.007 4.200
77 1.231 3.005 0.005 4.241
78 1.244 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 1.229 2.968 0.004 4.201
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 2.949 0.005 4.188
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 3.007 0.005 4.244
92 1.241 2.940 0.006 4.186
93 1.231 3.007 0.005 4.242
94 1.231 2.965 0.008 4.204
95 1.229 2.971 0.004 4.204
96 1.246 2.980 0.011 4.237
97 1.243 2.956 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.245 2.959 0.011 4.215
100 1.242 2.952 0.010 4.204
101 1.257 2.872 0.010 4.139
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 0.148 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.155 0.006 0.000 0.161
116 0.164 0.006 0.000 0.171
117 0.139 0.005 0.000 0.145
--------------------------------------------------
tot 108.10 238.96 15.94 363.00
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): 1017.909
User time (sec): 831.627
System time (sec): 186.282
Elapsed time (sec): 1018.166
Maximum memory used (kb): 941776.
Average memory used (kb): N/A
Minor page faults: 293548
Major page faults: 0
Voluntary context switches: 21398