./iterations/neb0_image08_iter7_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 21:32:37
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 0.123 0.131 0.386- 46 1.62 37 1.62 44 1.63 33 1.63
2 0.368 0.125 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 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.60 37 1.62 49 1.63 72 1.63
6 0.346 0.372 0.229- 42 1.63 38 1.63 40 1.63 34 1.63
7 0.341 0.350 0.537- 39 1.64 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.319 0.597 0.615- 39 1.63 99 1.63 51 1.65 94 1.69
11 0.108 0.897 0.147- 32 1.61 87 1.62 58 1.63 52 1.67
12 0.083 0.877 0.464- 53 1.62 33 1.62 59 1.63 88 1.63
13 0.354 0.873 0.229- 58 1.62 56 1.63 54 1.63 50 1.63
14 0.340 0.841 0.539- 51 1.61 57 1.61 55 1.63 59 1.63
15 0.619 0.174 0.387- 75 1.62 77 1.62 68 1.63 64 1.63
16 0.864 0.100 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 0.591 0.370 0.149- 79 1.61 73 1.63 40 1.63 67 1.67
19 0.595 0.426 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 0.833 0.354 0.536- 72 1.57 74 1.60 70 1.61 66 1.64
22 0.627 0.680 0.385- 91 1.61 93 1.62 80 1.62 84 1.62
23 0.871 0.606 0.305- 69 1.62 91 1.62 61 1.62 81 1.62
24 0.817 0.658 0.652- 97 1.64 92 1.64 82 1.66 62 1.68
25 0.599 0.870 0.148- 63 1.61 56 1.63 89 1.63 83 1.66
26 0.585 0.926 0.463- 84 1.62 64 1.62 57 1.62 90 1.66
27 0.852 0.851 0.227- 87 1.62 89 1.62 81 1.63 85 1.63
28 0.836 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71
29 0.965 0.388 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.545 0.215 0.652- 95 1.60 78 1.62 96 1.64 76 1.67
31 0.611 0.492 0.718- 92 1.66 95 1.66 100 1.66 101 1.88
32 0.066 0.018 0.104- 102 1.00 11 1.61
33 0.076 0.032 0.439- 12 1.62 1 1.63
34 0.296 0.244 0.269- 2 1.63 6 1.63
35 0.306 0.188 0.553- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.355 0.441 0.595- 10 1.63 7 1.64
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.60 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.151 0.075 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.231 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.375 0.688 0.561- 14 1.61 10 1.65
52 0.160 0.766 0.107- 105 0.97 11 1.67
53 0.139 0.781 0.412- 12 1.62 8 1.62
54 0.416 0.995 0.269- 2 1.63 13 1.63
55 0.373 0.943 0.592- 3 1.62 14 1.63
56 0.471 0.812 0.186- 13 1.63 25 1.63
57 0.434 0.873 0.484- 14 1.61 26 1.62
58 0.228 0.938 0.192- 13 1.62 11 1.63
59 0.182 0.867 0.520- 12 1.63 14 1.63
60 0.272 0.580 0.359- 8 1.63 9 1.63
61 0.023 0.645 0.327- 23 1.62 8 1.62
62 0.933 0.544 0.677- 29 1.67 24 1.68
63 0.553 0.991 0.105- 106 1.00 25 1.61
64 0.570 0.083 0.442- 26 1.62 15 1.63
65 0.812 0.198 0.257- 16 1.62 20 1.62
66 0.782 0.200 0.556- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.430 0.586- 21 1.61 29 1.63
71 0.970 0.332 0.186- 20 1.62 4 1.62
72 0.941 0.329 0.487- 21 1.57 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.437 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.668 0.096 0.651- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.395 0.148 0.663- 30 1.62 3 1.64
79 0.549 0.492 0.106- 108 1.00 18 1.61
80 0.582 0.582 0.438- 19 1.62 22 1.62
81 0.821 0.699 0.252- 23 1.62 27 1.63
82 0.826 0.719 0.587- 28 1.65 24 1.66
83 0.649 0.739 0.108- 109 0.97 25 1.66
84 0.643 0.834 0.411- 26 1.62 22 1.62
85 0.884 0.948 0.282- 16 1.62 27 1.63
86 0.886 0.978 0.593- 17 1.66 28 1.71
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.68
89 0.721 0.912 0.192- 27 1.62 25 1.63
90 0.688 0.908 0.519- 28 1.64 26 1.66
91 0.771 0.625 0.360- 22 1.61 23 1.62
92 0.674 0.571 0.661- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.398 0.621 0.679- 117 1.00 10 1.69
95 0.567 0.333 0.699- 30 1.60 31 1.66
96 0.544 0.276 0.587- 110 0.98 30 1.64
97 0.831 0.782 0.699- 112 0.97 24 1.64
98 0.121 0.365 0.672- 113 0.98 29 1.62
99 0.161 0.650 0.623- 114 0.98 10 1.63
100 0.740 0.444 0.759- 115 0.98 31 1.66
101 0.502 0.593 0.769- 116 1.09 31 1.88
102 0.098 0.115 0.108- 32 1.00
103 0.194 0.301 0.073- 36 0.97
104 0.090 0.615 0.110- 48 1.00
105 0.205 0.791 0.071- 52 0.97
106 0.587 0.087 0.108- 63 1.00
107 0.684 0.267 0.072- 67 0.97
108 0.587 0.587 0.109- 79 1.00
109 0.689 0.765 0.071- 83 0.97
110 0.614 0.232 0.563- 96 0.98
111 0.081 0.018 0.619- 45 0.98
112 0.770 0.860 0.695- 97 0.97
113 0.146 0.268 0.673- 98 0.98
114 0.110 0.616 0.656- 99 0.98
115 0.818 0.505 0.767- 100 0.98
116 0.543 0.566 0.811- 101 1.09
117 0.369 0.687 0.709- 94 1.00
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)
0.122708210 0.131003010 0.386224280
0.368377360 0.124901560 0.307360020
0.304150910 0.089243790 0.609299710
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.340991850 0.349759900 0.537104100
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.319469740 0.597269450 0.615199820
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340433750 0.840761650 0.538857880
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.812763190 0.121690140 0.616559370
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832886440 0.353589710 0.536156640
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.816763010 0.657558650 0.652466700
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.835813470 0.856248180 0.545100340
0.964745440 0.388419010 0.650538090
0.544677640 0.215318740 0.652420280
0.610707100 0.491747330 0.717563900
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.306392130 0.188147280 0.552777920
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.354527740 0.440876870 0.595456570
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192526170 0.406058170 0.514358850
0.261885800 0.073200270 0.356510000
0.151051450 0.074696210 0.636969550
0.008559350 0.147641230 0.336342060
0.896054860 0.231104040 0.657707190
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.374981630 0.687888770 0.560579540
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.372512380 0.943223300 0.591996020
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181588280 0.867327860 0.519730390
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.932556920 0.544445760 0.677292890
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781660850 0.200255220 0.555813980
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915628290 0.429756500 0.586244980
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700685630 0.436871810 0.514675360
0.753356380 0.100451130 0.360046030
0.668137120 0.096060740 0.651342980
0.502812360 0.188906410 0.338139770
0.394739610 0.148290230 0.663154150
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.826063380 0.719016130 0.586502550
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.885611970 0.978380990 0.593393950
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.688237660 0.908382480 0.519409890
0.770772090 0.624976230 0.359995680
0.673555740 0.570922860 0.660792630
0.514737690 0.684396840 0.334435130
0.398232770 0.620559640 0.678623270
0.567068160 0.333359640 0.699213720
0.544239340 0.275552030 0.586857840
0.830878160 0.781593640 0.699142820
0.120874260 0.365108890 0.672202360
0.161349760 0.649708120 0.622679690
0.740106510 0.444075390 0.759295280
0.501857310 0.592645010 0.769142730
0.097708310 0.115016470 0.107670390
0.194281350 0.300771950 0.072949800
0.090496510 0.615055630 0.109965350
0.204595300 0.791082100 0.071268450
0.586913040 0.086887250 0.108447700
0.683656500 0.267020260 0.071990670
0.587183350 0.586589550 0.108719710
0.689145210 0.764754320 0.071313980
0.614013660 0.232039020 0.562592810
0.081460800 0.017609250 0.618538580
0.769576620 0.859751080 0.695317720
0.146318890 0.267782170 0.673105810
0.109644980 0.616297620 0.655603400
0.818262010 0.504549270 0.767207300
0.542590940 0.565541970 0.811163310
0.369370480 0.686748790 0.708940390
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)
0.12270821 0.13100301 0.38622428
0.36837736 0.12490156 0.30736002
0.30415091 0.08924379 0.60929971
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34099185 0.34975990 0.53710410
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31946974 0.59726945 0.61519982
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34043375 0.84076165 0.53885788
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81276319 0.12169014 0.61655937
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83288644 0.35358971 0.53615664
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81676301 0.65755865 0.65246670
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83581347 0.85624818 0.54510034
0.96474544 0.38841901 0.65053809
0.54467764 0.21531874 0.65242028
0.61070710 0.49174733 0.71756390
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30639213 0.18814728 0.55277792
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35452774 0.44087687 0.59545657
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19252617 0.40605817 0.51435885
0.26188580 0.07320027 0.35651000
0.15105145 0.07469621 0.63696955
0.00855935 0.14764123 0.33634206
0.89605486 0.23110404 0.65770719
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37498163 0.68788877 0.56057954
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37251238 0.94322330 0.59199602
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18158828 0.86732786 0.51973039
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.93255692 0.54444576 0.67729289
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78166085 0.20025522 0.55581398
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91562829 0.42975650 0.58624498
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70068563 0.43687181 0.51467536
0.75335638 0.10045113 0.36004603
0.66813712 0.09606074 0.65134298
0.50281236 0.18890641 0.33813977
0.39473961 0.14829023 0.66315415
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82606338 0.71901613 0.58650255
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88561197 0.97838099 0.59339395
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68823766 0.90838248 0.51940989
0.77077209 0.62497623 0.35999568
0.67355574 0.57092286 0.66079263
0.51473769 0.68439684 0.33443513
0.39823277 0.62055964 0.67862327
0.56706816 0.33335964 0.69921372
0.54423934 0.27555203 0.58685784
0.83087816 0.78159364 0.69914282
0.12087426 0.36510889 0.67220236
0.16134976 0.64970812 0.62267969
0.74010651 0.44407539 0.75929528
0.50185731 0.59264501 0.76914273
0.09770831 0.11501647 0.10767039
0.19428135 0.30077195 0.07294980
0.09049651 0.61505563 0.10996535
0.20459530 0.79108210 0.07126845
0.58691304 0.08688725 0.10844770
0.68365650 0.26702026 0.07199067
0.58718335 0.58658955 0.10871971
0.68914521 0.76475432 0.07131398
0.61401366 0.23203902 0.56259281
0.08146080 0.01760925 0.61853858
0.76957662 0.85975108 0.69531772
0.14631889 0.26778217 0.67310581
0.10964498 0.61629762 0.65560340
0.81826201 0.50454927 0.76720730
0.54259094 0.56554197 0.81116331
0.36937048 0.68674879 0.70894039
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.96374380 0.86962005 14.27447863
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32273370 3.40817239 12.58310298
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.11301538 5.81998465 14.41270452
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31729540 8.19265056 12.62418998
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.91982461 1.18578767 14.44455562
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11591200 3.44549128 12.56090619
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.95880013 6.40746190 15.28578106
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.14443391 8.34355627 12.77043633
9.40078829 3.78487913 15.24059820
5.30751322 2.09813470 15.28469355
5.95092541 4.79174334 16.81085743
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.98558296 1.83336730 12.95030422
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.45463175 4.29604530 13.95016598
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87603661 3.95676075 12.05023454
2.55189904 0.71328685 8.35220220
1.47189367 0.72786377 14.92271879
0.08340505 1.43866339 7.87971415
8.73144529 2.25195172 15.40855358
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.65394100 6.70300830 13.13307808
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.62987983 9.19106967 13.86909332
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76945431 8.45152021 12.17607726
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.08713305 5.30525371 15.86740109
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61675345 1.95135095 13.02143206
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92217506 4.18768486 13.73435979
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82770500 4.25701872 12.05764964
7.34094564 0.97882796 8.43504318
6.51054190 0.93604659 15.25945491
4.89956454 1.84076451 7.92183033
3.84646908 1.44498745 15.53616322
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.04942592 7.00632326 13.74039406
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.62968643 9.53365745 13.90184357
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70640800 8.85156957 12.16856869
7.51064989 6.08996838 8.43386359
6.56334267 5.56325504 15.48083828
5.01576877 6.66898182 7.83503921
3.88050755 6.04693171 15.89856881
5.52569361 3.24836301 16.38095528
5.30324229 2.68506716 13.74871768
8.09634267 7.61609854 16.37929426
1.17783747 3.55773786 15.74814179
1.57224369 6.33096383 14.58794052
7.21183467 4.32721270 17.78852685
4.89025822 5.77492262 18.01922975
0.95210104 1.12075729 2.52246744
1.89313964 2.93081813 1.70904457
0.88182695 5.99329888 2.57623303
1.99364207 7.70855713 1.66965444
5.71906847 0.84665717 2.54067801
6.66176771 2.60193086 1.68657438
5.72170246 5.71591628 2.54705058
6.71525145 7.45201082 1.67072110
5.98314559 2.26106246 13.18024432
0.79378010 0.17159017 14.49092392
7.49900085 8.37768964 16.28968104
1.42577809 2.60935515 15.76930752
1.06841577 6.00540122 15.35926666
7.97340687 4.91648954 17.97388712
5.28717975 5.51082193 19.00367445
3.59926416 6.69189997 16.60882860
--------------------------------------------------------------------------------------------------------
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 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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 1347
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) : 0.4229297E+04 (-0.2385164E+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 = 46100.34653220
-Hartree energ DENC = -76222.30937681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19301076
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.02141352
eigenvalues EBANDS = -1921.01478970
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4229.29670637 eV
energy without entropy = 4229.27529285 energy(sigma->0) = 4229.28956853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4652449E+04 (-0.4552186E+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 = 46100.34653220
-Hartree energ DENC = -76222.30937681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19301076
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01668262
eigenvalues EBANDS = -6573.45868707
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.15192191 eV
energy without entropy = -423.16860452 energy(sigma->0) = -423.15748278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5180512E+03 (-0.5157708E+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 = 46100.34653220
-Hartree energ DENC = -76222.30937681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19301076
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01162716
eigenvalues EBANDS = -7091.50485789
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.20314819 eV
energy without entropy = -941.21477534 energy(sigma->0) = -941.20702391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1254687E+02 (-0.1249935E+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 = 46100.34653220
-Hartree energ DENC = -76222.30937681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19301076
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -7104.05169196
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.75001355 eV
energy without entropy = -953.76160941 energy(sigma->0) = -953.75387884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.4154365E+00 (-0.4148915E+00)
number of electron 560.0000368 magnetization
augmentation part 51.8295253 magnetization
Broyden mixing:
rms(total) = 0.81002E+01 rms(broyden)= 0.80946E+01
rms(prec ) = 0.84125E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -76222.30937681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.19301076
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -7104.46712846
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -954.16545005 eV
energy without entropy = -954.17704591 energy(sigma->0) = -954.16931534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3057
total energy-change (2. order) : 0.1077042E+03 (-0.4703234E+02)
number of electron 560.0000308 magnetization
augmentation part 42.1606308 magnetization
Broyden mixing:
rms(total) = 0.37528E+01 rms(broyden)= 0.37505E+01
rms(prec ) = 0.37857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1309
1.1309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -77534.61087096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1798.87872279
PAW double counting = 45774.59667931 -45377.84907081
entropy T*S EENTRO = 0.01159721
eigenvalues EBANDS = -5744.55196084
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46120012 eV
energy without entropy = -846.47279733 energy(sigma->0) = -846.46506585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.4664205E+00 (-0.1431130E+01)
number of electron 560.0000307 magnetization
augmentation part 41.5066550 magnetization
Broyden mixing:
rms(total) = 0.14595E+01 rms(broyden)= 0.14593E+01
rms(prec ) = 0.14879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
1.2748 1.2748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -77745.99370661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1809.69663887
PAW double counting = 65191.88171625 -64794.72177303
entropy T*S EENTRO = 0.01195577
eigenvalues EBANDS = -5543.93331402
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.99477958 eV
energy without entropy = -846.00673535 energy(sigma->0) = -845.99876484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.3495221E+00 (-0.9284698E-01)
number of electron 560.0000309 magnetization
augmentation part 41.7074441 magnetization
Broyden mixing:
rms(total) = 0.59686E+00 rms(broyden)= 0.59685E+00
rms(prec ) = 0.61477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5601
1.0853 1.0853 2.5097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -77851.18000195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1813.69262548
PAW double counting = 75130.10297266 -74732.99436882
entropy T*S EENTRO = 0.01172413
eigenvalues EBANDS = -5442.34191213
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.64525745 eV
energy without entropy = -845.65698158 energy(sigma->0) = -845.64916549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.6588503E-01 (-0.4209396E-01)
number of electron 560.0000308 magnetization
augmentation part 41.6377317 magnetization
Broyden mixing:
rms(total) = 0.88412E-01 rms(broyden)= 0.88370E-01
rms(prec ) = 0.10107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4919
2.5136 1.0336 1.0336 1.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -77985.27256142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1819.56687148
PAW double counting = 82971.10119046 -82574.52634002
entropy T*S EENTRO = 0.01166157
eigenvalues EBANDS = -5313.52389768
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57937242 eV
energy without entropy = -845.59103399 energy(sigma->0) = -845.58325961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3165
total energy-change (2. order) : 0.4832701E-02 (-0.6487542E-02)
number of electron 560.0000308 magnetization
augmentation part 41.5979710 magnetization
Broyden mixing:
rms(total) = 0.56977E-01 rms(broyden)= 0.56947E-01
rms(prec ) = 0.68031E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4072
2.5570 1.7090 1.0253 1.0253 0.7193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78011.87074623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.08752100
PAW double counting = 82477.70353198 -82081.09278411
entropy T*S EENTRO = 0.01182064
eigenvalues EBANDS = -5287.47758619
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57453972 eV
energy without entropy = -845.58636036 energy(sigma->0) = -845.57847994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.6629971E-02 (-0.7348565E-03)
number of electron 560.0000308 magnetization
augmentation part 41.6086153 magnetization
Broyden mixing:
rms(total) = 0.30646E-01 rms(broyden)= 0.30642E-01
rms(prec ) = 0.42647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
2.5023 2.2855 1.0164 1.0164 1.0297 1.0297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78028.19706214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.24909544
PAW double counting = 82253.74906837 -81857.04929713
entropy T*S EENTRO = 0.01182465
eigenvalues EBANDS = -5271.39524214
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56790975 eV
energy without entropy = -845.57973440 energy(sigma->0) = -845.57185130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3156
total energy-change (2. order) : 0.5620479E-02 (-0.6784575E-03)
number of electron 560.0000308 magnetization
augmentation part 41.6093473 magnetization
Broyden mixing:
rms(total) = 0.12451E-01 rms(broyden)= 0.12438E-01
rms(prec ) = 0.24000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5215
3.0161 2.5120 1.1580 1.1580 0.9180 0.9443 0.9443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78049.64119157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.39515545
PAW double counting = 81947.52268175 -81550.75513029
entropy T*S EENTRO = 0.01181596
eigenvalues EBANDS = -5250.15932376
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56228927 eV
energy without entropy = -845.57410523 energy(sigma->0) = -845.56622793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.3908719E-03 (-0.4784533E-03)
number of electron 560.0000309 magnetization
augmentation part 41.6143543 magnetization
Broyden mixing:
rms(total) = 0.14585E-01 rms(broyden)= 0.14578E-01
rms(prec ) = 0.19602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5097
3.1079 2.5337 1.1433 1.1433 1.2479 1.1301 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78068.52828853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.49437083
PAW double counting = 81849.59747958 -81452.77929819
entropy T*S EENTRO = 0.01195962
eigenvalues EBANDS = -5231.42182490
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56189840 eV
energy without entropy = -845.57385803 energy(sigma->0) = -845.56588494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3352642E-02 (-0.3406808E-03)
number of electron 560.0000309 magnetization
augmentation part 41.6121382 magnetization
Broyden mixing:
rms(total) = 0.95886E-02 rms(broyden)= 0.95778E-02
rms(prec ) = 0.13103E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5145
3.3315 2.5276 1.7700 1.0217 1.0217 0.8788 1.0591 1.0100 1.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78078.74167749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.52756640
PAW double counting = 81921.18848781 -81524.37819845
entropy T*S EENTRO = 0.01204564
eigenvalues EBANDS = -5221.23717814
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56525104 eV
energy without entropy = -845.57729668 energy(sigma->0) = -845.56926626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.3565305E-02 (-0.7294609E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6109960 magnetization
Broyden mixing:
rms(total) = 0.39900E-02 rms(broyden)= 0.39858E-02
rms(prec ) = 0.66988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7597
5.2109 2.8159 2.4719 1.0597 1.0597 1.1024 1.1024 0.8832 0.9456 0.9456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78087.30436237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55491791
PAW double counting = 81974.73061691 -81577.92259405
entropy T*S EENTRO = 0.01208350
eigenvalues EBANDS = -5212.70318144
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.56881635 eV
energy without entropy = -845.58089985 energy(sigma->0) = -845.57284418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.3877293E-02 (-0.7760164E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6093728 magnetization
Broyden mixing:
rms(total) = 0.38314E-02 rms(broyden)= 0.38284E-02
rms(prec ) = 0.44623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7806
5.8952 2.8135 2.4932 1.0617 1.0617 1.3259 1.0379 1.0379 1.0625 0.8983
0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78095.65875858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.57239011
PAW double counting = 82021.84907618 -81625.04708540
entropy T*S EENTRO = 0.01217024
eigenvalues EBANDS = -5204.36418939
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57269364 eV
energy without entropy = -845.58486388 energy(sigma->0) = -845.57675039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3102
total energy-change (2. order) :-0.1356476E-02 (-0.2941628E-04)
number of electron 560.0000309 magnetization
augmentation part 41.6093230 magnetization
Broyden mixing:
rms(total) = 0.26229E-02 rms(broyden)= 0.26208E-02
rms(prec ) = 0.30496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6998
6.0757 2.8031 2.4822 1.5724 1.0707 1.0707 1.0385 1.0385 0.9785 0.9785
0.8694 0.4193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78096.77913258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56914423
PAW double counting = 82005.39446718 -81608.59216912
entropy T*S EENTRO = 0.01219853
eigenvalues EBANDS = -5203.24226155
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57405012 eV
energy without entropy = -845.58624864 energy(sigma->0) = -845.57811629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.6087196E-03 (-0.2400396E-05)
number of electron 560.0000309 magnetization
augmentation part 41.6095405 magnetization
Broyden mixing:
rms(total) = 0.17857E-02 rms(broyden)= 0.17855E-02
rms(prec ) = 0.21470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8244
6.9274 2.9329 2.5590 2.2976 0.9680 0.9680 1.0965 1.0965 1.0569 1.0569
0.9606 0.8987 0.8987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.09331455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56516482
PAW double counting = 81994.21282061 -81597.40988725
entropy T*S EENTRO = 0.01220598
eigenvalues EBANDS = -5202.92535164
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57465884 eV
energy without entropy = -845.58686482 energy(sigma->0) = -845.57872750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2697
total energy-change (2. order) :-0.7762802E-03 (-0.5126125E-05)
number of electron 560.0000309 magnetization
augmentation part 41.6099891 magnetization
Broyden mixing:
rms(total) = 0.76910E-03 rms(broyden)= 0.76826E-03
rms(prec ) = 0.94134E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8515
7.5176 3.4476 2.6180 2.4420 1.0189 1.0189 1.2474 1.0857 1.0857 1.0104
0.9215 0.9215 0.7931 0.7931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.53577970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55944371
PAW double counting = 81987.90783724 -81591.10468507
entropy T*S EENTRO = 0.01221649
eigenvalues EBANDS = -5202.47817098
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57543512 eV
energy without entropy = -845.58765161 energy(sigma->0) = -845.57950728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2373
total energy-change (2. order) :-0.1808075E-03 (-0.2713223E-05)
number of electron 560.0000309 magnetization
augmentation part 41.6099787 magnetization
Broyden mixing:
rms(total) = 0.61134E-03 rms(broyden)= 0.61049E-03
rms(prec ) = 0.69767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8467
7.8513 3.6915 2.7158 2.4238 1.4222 0.9670 0.9670 1.0886 1.0886 1.0164
1.0164 0.9086 0.9086 0.8176 0.8176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.65242866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.55960959
PAW double counting = 81988.34713675 -81591.54448480
entropy T*S EENTRO = 0.01221552
eigenvalues EBANDS = -5202.36136750
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57561592 eV
energy without entropy = -845.58783144 energy(sigma->0) = -845.57968776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.6117816E-04 (-0.5565356E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6099333 magnetization
Broyden mixing:
rms(total) = 0.46224E-03 rms(broyden)= 0.46216E-03
rms(prec ) = 0.51747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8592
7.8817 3.9607 2.7813 2.4363 1.8938 0.9980 0.9980 1.1845 1.1845 1.0422
1.0422 0.9395 0.9395 0.8461 0.8093 0.8093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.65507945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56060723
PAW double counting = 81989.40236078 -81592.59937932
entropy T*S EENTRO = 0.01221290
eigenvalues EBANDS = -5202.36010243
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57567710 eV
energy without entropy = -845.58789001 energy(sigma->0) = -845.57974807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3566108E-04 (-0.3038789E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6099191 magnetization
Broyden mixing:
rms(total) = 0.25536E-03 rms(broyden)= 0.25525E-03
rms(prec ) = 0.28998E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8646
8.0362 4.3356 2.8398 2.4623 2.0526 1.0161 1.0161 1.0860 1.0860 1.1288
1.1288 1.0720 0.9228 0.9228 0.9481 0.8219 0.8219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.63126095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56129656
PAW double counting = 81990.44475388 -81593.64137411
entropy T*S EENTRO = 0.01221499
eigenvalues EBANDS = -5202.38504632
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57571276 eV
energy without entropy = -845.58792776 energy(sigma->0) = -845.57978443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1202641E-04 (-0.1308786E-06)
number of electron 560.0000309 magnetization
augmentation part 41.6098741 magnetization
Broyden mixing:
rms(total) = 0.16232E-03 rms(broyden)= 0.16225E-03
rms(prec ) = 0.18413E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8734
8.0177 4.6303 2.8671 2.4720 1.9483 1.9483 1.0160 1.0160 1.1778 1.1778
1.0951 1.0951 0.9884 0.9884 0.8811 0.8421 0.7794 0.7794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.63569778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56196734
PAW double counting = 81990.92863050 -81594.12526821
entropy T*S EENTRO = 0.01221800
eigenvalues EBANDS = -5202.38127782
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57572479 eV
energy without entropy = -845.58794279 energy(sigma->0) = -845.57979746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.5033828E-05 (-0.7298821E-07)
number of electron 560.0000309 magnetization
augmentation part 41.6098741 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46100.34653220
-Hartree energ DENC = -78097.63810730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.56216908
PAW double counting = 81990.92820045 -81594.12493570
entropy T*S EENTRO = 0.01221925
eigenvalues EBANDS = -5202.37897879
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.57572982 eV
energy without entropy = -845.58794907 energy(sigma->0) = -845.57980291
--------------------------------------------------------------------------------------------------------
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 -90.1940 2 -90.2400 3 -90.0686 4 -90.0029 5 -89.9538
6 -90.2180 7 -90.2556 8 -90.1023 9 -90.1913 10 -89.8459
11 -89.9798 12 -90.2621 13 -90.2064 14 -90.0394 15 -90.3296
16 -90.2189 17 -90.9085 18 -90.0176 19 -90.2259 20 -90.1877
21 -90.2272 22 -90.1301 23 -90.1226 24 -90.4903 25 -89.9991
26 -90.3956 27 -90.1846 28 -91.0465 29 -90.5851 30 -90.2785
31 -90.4729 32 -75.5159 33 -76.1585 34 -76.1199 35 -75.8964
36 -76.5312 37 -75.9936 38 -76.1166 39 -75.7091 40 -76.0852
41 -76.1118 42 -76.0918 43 -75.6447 44 -76.1057 45 -76.1618
46 -76.1118 47 -76.4167 48 -75.5436 49 -75.9023 50 -76.0765
51 -75.8727 52 -76.5113 53 -76.0984 54 -76.1285 55 -76.0551
56 -76.0748 57 -76.1184 58 -76.0735 59 -76.1636 60 -76.0486
61 -76.0123 62 -76.2538 63 -75.5459 64 -76.3388 65 -76.1035
66 -76.6699 67 -76.5801 68 -76.2807 69 -76.0845 70 -76.3555
71 -76.0946 72 -76.1818 73 -76.0768 74 -76.3391 75 -76.1741
76 -76.4670 77 -76.2014 78 -76.1304 79 -75.5741 80 -75.9712
81 -76.0671 82 -76.3882 83 -76.5735 84 -76.0968 85 -76.1241
86 -76.7189 87 -76.0747 88 -76.3617 89 -76.0612 90 -76.2651
91 -76.0946 92 -76.0302 93 -76.1112 94 -75.8260 95 -76.1582
96 -76.1236 97 -76.1239 98 -76.1043 99 -75.6351 100 -75.5691
101 -75.3545 102 -39.0043 103 -40.7554 104 -39.0436 105 -40.7262
106 -39.0161 107 -40.7950 108 -39.0507 109 -40.7901 110 -40.1572
111 -40.1615 112 -40.3714 113 -39.9532 114 -39.7058 115 -39.7913
116 -38.4645 117 -39.6671
E-fermi : -1.8267 XC(G=0): -6.1414 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
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3 -21.6014 2.00000
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5 -21.4917 2.00000
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260 -2.9733 2.00000
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262 -2.9463 2.00000
263 -2.9143 2.00000
264 -2.8942 2.00000
265 -2.8465 2.00000
266 -2.8280 2.00000
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268 -2.7625 2.00000
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270 -2.7012 2.00000
271 -2.6511 2.00000
272 -2.6350 2.00000
273 -2.6063 2.00000
274 -2.5666 2.00000
275 -2.5362 2.00001
276 -2.4742 2.00005
277 -2.4108 2.00029
278 -2.4016 2.00037
279 -2.3625 2.00100
280 -1.9943 1.99843
281 2.6848 -0.00000
282 3.0649 -0.00000
283 3.5536 0.00000
284 3.9209 0.00000
285 4.3354 0.00000
286 4.3571 0.00000
287 4.4682 0.00000
288 4.6069 0.00000
289 4.6408 0.00000
290 4.8300 0.00000
291 4.9142 0.00000
292 5.0157 0.00000
293 5.0622 0.00000
294 5.1954 0.00000
295 5.2508 0.00000
296 5.3035 0.00000
297 5.3419 0.00000
298 5.3943 0.00000
299 5.4501 0.00000
300 5.4804 0.00000
301 5.5662 0.00000
302 5.6425 0.00000
303 5.7736 0.00000
304 5.8194 0.00000
305 5.9009 0.00000
306 5.9620 0.00000
307 6.0140 0.00000
308 6.1026 0.00000
309 6.1481 0.00000
310 6.1900 0.00000
311 6.2023 0.00000
312 6.2403 0.00000
313 6.2626 0.00000
314 6.3425 0.00000
315 6.3538 0.00000
316 6.3750 0.00000
317 6.4344 0.00000
318 6.4536 0.00000
319 6.4986 0.00000
320 6.5217 0.00000
321 6.5529 0.00000
322 6.5811 0.00000
323 6.6038 0.00000
324 6.6299 0.00000
325 6.6871 0.00000
326 6.7211 0.00000
327 6.7555 0.00000
328 6.7799 0.00000
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330 6.8521 0.00000
331 6.8707 0.00000
332 6.8757 0.00000
333 6.9101 0.00000
334 6.9247 0.00000
335 6.9699 0.00000
336 7.0249 0.00000
337 7.0498 0.00000
338 7.0651 0.00000
339 7.1500 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -21.7040 2.00000
3 -21.6676 2.00000
4 -21.6000 2.00000
5 -21.5259 2.00000
6 -21.4551 2.00000
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339 7.0826 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
19.196 26.788 -0.002 -0.001 -0.001 -0.003 -0.002 -0.002
26.788 37.386 -0.003 -0.001 -0.001 -0.005 -0.003 -0.003
-0.002 -0.003 4.281 -0.000 0.000 7.984 -0.000 0.000
-0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.984 -0.000
-0.001 -0.001 0.000 -0.000 4.281 0.000 -0.000 7.984
-0.003 -0.005 7.984 -0.000 0.000 14.900 -0.001 0.000
-0.002 -0.003 -0.000 7.984 -0.000 -0.001 14.900 -0.001
-0.002 -0.003 0.000 -0.000 7.984 0.000 -0.001 14.900
total augmentation occupancy for first ion, spin component: 1
13.354 -7.076 0.201 0.011 0.072 -0.082 -0.007 -0.031
-7.076 3.880 -0.119 -0.005 -0.040 0.047 0.003 0.018
0.201 -0.119 5.978 0.057 -0.116 -1.968 -0.015 0.045
0.011 -0.005 0.057 6.437 0.021 -0.015 -2.146 -0.009
0.072 -0.040 -0.116 0.021 5.971 0.045 -0.009 -1.963
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-0.007 0.003 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.031 0.018 0.045 -0.009 -1.963 -0.017 0.003 0.665
------------------------ 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 57545.39550 57713.60074-69158.83863 8.66704 300.01313 -192.84151
Hartree 67656.52353 67411.77277-56970.63668 28.29854 307.89232 -95.44814
E(xc) -2609.75117 -2607.74956 -2609.42664 0.80660 -0.05156 -0.40683
Local ************************118231.84732 -14.89037 -612.87310 249.31083
n-local -802.56444 -793.06435 -777.85822 -9.42332 -2.32509 -1.97236
augment 336.94941 330.29751 328.73536 -0.07943 0.42252 2.69822
Kinetic 10556.54077 10450.87437 10423.61827 -4.17829 4.92811 40.28157
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.1081470 -29.5614037 -48.9620230 9.2007711 -1.9936514 1.6217862
in kB -13.7624831 -21.2913538 -35.2644875 6.6267784 -1.4359107 1.1680779
external PRESSURE = -23.4394415 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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0.761E+02 -.145E+03 -.683E+03 -.880E+02 0.168E+03 0.657E+03 0.118E+02 -.228E+02 0.265E+02 -.260E-03 0.895E-04 0.579E-03
-.983E+02 0.901E+02 -.926E+03 0.922E+02 -.124E+03 0.937E+03 0.655E+01 0.343E+02 -.101E+02 0.234E-03 -.341E-03 0.464E-03
0.117E+03 -.122E+03 -.832E+03 -.140E+03 0.141E+03 0.819E+03 0.269E+02 -.212E+02 0.141E+02 0.449E-04 -.329E-03 0.224E-03
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.168E-04 -.913E-04 -.167E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.200E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.391E-04 -.869E-04 -.186E-04
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.267E-04 -.305E-04 0.611E-04
-.432E+02 -.136E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.417E-04 0.906E-04 -.143E-04
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.240E-04 -.819E-04 0.291E-04
-.409E+02 -.153E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.385E-04 -.845E-04 -.151E-04
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.136E+03 -.259E+01 -.670E+01 -.329E+00 -.410E-04 -.505E-04 0.103E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.360E-04 0.882E-04 0.861E-05
-.278E+02 0.389E+02 -.270E+02 0.331E+02 -.422E+02 0.223E+02 -.533E+01 0.327E+01 0.472E+01 0.336E-04 -.368E-04 0.679E-04
0.451E+02 0.542E+02 -.947E+02 -.509E+02 -.588E+02 0.913E+02 0.576E+01 0.463E+01 0.340E+01 -.406E-04 0.151E-04 0.698E-04
0.485E+02 -.746E+02 -.146E+03 -.535E+02 0.812E+02 0.145E+03 0.500E+01 -.659E+01 0.522E+00 0.645E-04 -.598E-04 0.795E-04
-.258E+02 0.743E+02 -.160E+03 0.280E+02 -.821E+02 0.160E+03 -.222E+01 0.779E+01 -.292E+00 -.435E-04 0.192E-04 0.157E-03
0.252E+02 -.424E+01 -.194E+03 -.296E+02 0.169E+01 0.200E+03 0.435E+01 0.257E+01 -.635E+01 -.314E-04 -.699E-05 0.113E-03
-.779E+02 -.460E+02 -.165E+03 0.837E+02 0.505E+02 0.166E+03 -.637E+01 -.461E+01 -.162E+01 -.601E-05 -.843E-04 0.165E-04
-.106E+02 0.444E+01 -.173E+03 0.112E+02 -.480E+01 0.175E+03 -.181E+01 0.120E+01 -.487E+01 0.119E-04 -.684E-04 -.626E-04
0.373E+02 -.763E+02 -.194E+03 -.389E+02 0.801E+02 0.199E+03 0.189E+01 -.476E+01 -.556E+01 0.102E-04 -.170E-04 0.917E-04
-----------------------------------------------------------------------------------------------
-.843E+02 -.883E+02 0.442E+02 -.142E-13 0.639E-12 0.131E-11 0.843E+02 0.883E+02 -.442E+02 0.477E-03 -.213E-02 0.335E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.010387 0.073410 0.178351
3.58959 1.21708 7.20073 -0.064654 -0.054202 0.027652
2.96374 0.86962 14.27448 -0.023998 0.022452 0.055676
0.92656 3.88259 3.51145 -0.010121 -0.029682 0.060846
0.85831 3.73111 10.84176 -0.162984 0.369582 -0.497944
3.37277 3.62283 5.36114 -0.002738 0.012500 0.010606
3.32273 3.40817 12.58310 0.002099 -0.012302 -0.002878
1.20356 6.15965 8.95365 -0.092724 -0.184654 0.280311
3.64701 6.09212 7.18926 -0.002975 0.003402 0.129875
3.11302 5.81998 14.41270 0.315461 0.288235 0.778199
1.05408 8.74028 3.43899 0.002483 0.007485 0.059859
0.80825 8.54511 10.86511 0.269766 -0.110651 -0.005103
3.45220 8.50379 5.35799 -0.013449 -0.030164 0.004977
3.31730 8.19265 12.62419 -0.054235 0.093354 -0.039533
6.03615 1.69686 9.06506 0.029475 -0.045709 -0.102291
8.42030 0.97298 7.22532 0.068422 -0.017584 -0.003500
7.91982 1.18579 14.44456 0.004092 0.103233 0.096127
5.76205 3.60490 3.48479 0.046912 -0.014522 0.093967
5.79472 4.14746 10.80471 -0.228502 0.818513 -0.151137
8.20043 3.39586 5.38124 0.029524 0.034115 0.008496
8.11591 3.44549 12.56091 -0.094909 -0.018768 0.041439
6.10805 6.62384 9.02796 -0.066483 -0.060676 0.202957
8.48264 5.90085 7.15209 0.044277 0.031275 0.107423
7.95880 6.40746 15.28578 -0.128862 -0.211949 0.081037
5.83325 8.48218 3.46283 0.040684 0.003554 0.098592
5.69748 9.02149 10.85720 0.349254 -0.657093 0.677722
8.29882 8.29484 5.30974 0.007256 0.006873 -0.004558
8.14443 8.34356 12.77044 -0.023443 0.048036 0.018158
9.40079 3.78488 15.24060 -0.147054 -0.013333 0.025321
5.30751 2.09813 15.28469 0.047645 0.081355 0.041168
5.95093 4.79174 16.81086 -0.842786 0.831494 1.992396
0.64439 0.17696 2.42622 -0.012134 -0.005173 -0.015064
0.74100 0.30869 10.27768 -0.127245 0.036227 -0.132444
2.88448 2.37469 6.29324 -0.001445 0.032606 -0.010519
2.98558 1.83337 12.95030 0.001638 0.021465 -0.022583
1.45151 2.64674 2.52576 0.005978 0.028746 -0.023270
1.46876 2.72366 9.72716 -0.021194 -0.156178 -0.126535
4.02164 4.79926 6.28100 0.019042 -0.096897 -0.048993
3.45463 4.29605 13.95017 0.038969 0.488405 0.421370
4.47974 3.03892 4.31776 0.043607 -0.019235 -0.037049
4.31661 3.68215 11.26569 -0.478371 -0.663241 1.333342
2.11706 4.27240 4.55941 -0.054821 0.020999 -0.027103
1.87604 3.95676 12.05023 0.025501 0.026025 0.003953
2.55190 0.71329 8.35220 0.046800 -0.003199 -0.060323
1.47189 0.72786 14.92272 0.018508 0.003158 0.001395
0.08341 1.43866 7.87971 -0.048139 0.021819 -0.075851
8.73145 2.25195 15.40855 -0.001870 0.030605 -0.020534
0.44175 5.09899 2.57529 -0.009930 0.000287 -0.008876
0.63773 5.16482 10.10864 -0.219413 0.138796 -0.411436
2.95125 7.26048 6.28911 -0.016649 0.070120 -0.051910
3.65394 6.70301 13.13308 0.018435 -0.220501 0.273418
1.56248 7.45987 2.50371 0.004375 -0.016001 -0.019197
1.35048 7.61258 9.66019 -0.029933 0.085785 -0.006568
4.05657 9.69745 6.29069 0.020678 -0.051450 -0.024515
3.62988 9.19107 13.86909 0.010068 -0.012460 -0.002655
4.59099 7.91576 4.35308 0.038903 0.002454 -0.019130
4.23281 8.50859 11.33557 0.397675 0.230093 -0.456369
2.22236 9.13945 4.50719 -0.041487 0.021915 -0.021303
1.76945 8.45152 12.17608 0.029685 -0.010604 0.010761
2.64685 5.65476 8.40204 0.065680 0.023219 -0.103345
0.22681 6.28753 7.66557 -0.027984 0.055371 -0.104412
9.08713 5.30525 15.86740 0.020103 0.017407 0.049809
5.38392 9.65427 2.45359 0.010978 -0.012660 -0.025370
5.55520 0.81078 10.34841 0.094052 -0.032389 0.185096
7.91224 1.92803 6.01403 -0.026706 0.045239 -0.005918
7.61675 1.95135 13.02143 0.021343 -0.003849 -0.027709
6.28554 2.33641 2.54176 -0.010456 0.012085 -0.022906
6.36658 3.19261 9.61539 0.069558 -0.078813 0.128036
8.51294 4.36385 6.64820 -0.006173 -0.111292 -0.080326
8.92218 4.18768 13.73436 0.022126 0.027858 -0.040400
9.44878 3.23774 4.36018 0.078864 -0.025239 -0.044399
9.16950 3.21020 11.41731 1.188998 -0.301423 -1.856301
6.92645 3.97821 4.56292 -0.071274 0.018593 -0.033563
6.82770 4.25702 12.05765 -0.013655 0.012273 -0.042229
7.34095 0.97883 8.43504 -0.066540 0.022267 0.028042
6.51054 0.93605 15.25945 0.012191 -0.046924 -0.015908
4.89956 1.84076 7.92183 0.037733 0.006941 0.029973
3.84647 1.44499 15.53616 -0.194466 -0.166488 -0.061689
5.34721 4.79373 2.48188 -0.006524 0.009501 -0.048720
5.67529 5.67096 10.26805 -0.171978 0.067660 -0.369407
7.99725 6.80777 5.89551 -0.032959 0.055396 -0.041729
8.04943 7.00632 13.74039 0.017498 0.019091 -0.081836
6.32564 7.19929 2.52386 0.005332 0.001804 -0.022851
6.26555 8.12359 9.63228 -0.000052 0.087408 -0.113854
8.61515 9.23336 6.60173 0.012162 -0.052628 -0.029565
8.62969 9.53366 13.90184 0.005990 -0.017042 -0.021486
9.54610 8.16156 4.28925 0.082761 -0.021697 -0.031130
9.07397 8.10290 11.39116 -0.790942 0.226214 1.753055
7.02883 8.89158 4.49465 -0.083365 0.048988 -0.050749
6.70641 8.85157 12.16857 -0.016223 -0.000904 -0.031787
7.51065 6.08997 8.43386 0.001961 -0.016456 -0.056113
6.56334 5.56326 15.48084 -0.548571 0.204307 0.109350
5.01577 6.66898 7.83504 -0.026065 0.015487 -0.095937
3.88051 6.04693 15.89857 -0.466629 0.139392 -0.968135
5.52569 3.24836 16.38096 -0.424659 0.956662 0.217796
5.30324 2.68507 13.74872 -0.006414 0.015431 -0.137778
8.09634 7.61610 16.37929 0.039612 0.089730 0.068346
1.17784 3.55774 15.74814 0.099127 -0.010219 0.004165
1.57224 6.33096 14.58794 -0.065094 -0.031866 -0.066151
7.21183 4.32721 17.78853 0.496685 0.350177 0.401138
4.89026 5.77492 18.01923 3.169521 -2.680852 1.550754
0.95210 1.12076 2.52247 0.001863 -0.017782 -0.004956
1.89314 2.93082 1.70904 0.006927 -0.016097 0.009384
0.88183 5.99330 2.57623 0.008004 0.004002 0.000979
1.99364 7.70856 1.66965 -0.000598 -0.010655 0.024747
5.71907 0.84666 2.54068 0.004428 -0.013575 -0.019906
6.66177 2.60193 1.68657 0.003722 -0.011944 0.012949
5.72170 5.71592 2.54705 0.014153 0.014663 0.000695
6.71525 7.45201 1.67072 0.008235 -0.015580 0.020058
5.98315 2.26106 13.18024 0.007449 -0.006541 -0.013048
0.79378 0.17159 14.49092 -0.006729 -0.002972 -0.002634
7.49900 8.37769 16.28968 0.002463 0.004317 0.014862
1.42578 2.60936 15.76931 0.012983 -0.008695 -0.000659
1.06842 6.00540 15.35927 -0.048407 0.026672 0.014579
7.97341 4.91649 17.97389 -0.541512 -0.120437 -0.172332
5.28718 5.51082 19.00367 -1.197619 0.843565 -3.428078
3.59926 6.69190 16.60883 0.284815 -0.958848 -1.036720
-----------------------------------------------------------------------------------
total drift: 0.002033 -0.012792 0.056609
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -845.5757298243 eV
energy without entropy= -845.5879490710 energy(sigma->0) = -845.57980291
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.985 0.502 2.117
4 0.627 0.982 0.503 2.113
5 0.623 0.996 0.530 2.149
6 0.619 0.975 0.509 2.103
7 0.606 0.928 0.473 2.007
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.623 0.956 0.473 2.051
11 0.627 0.983 0.505 2.115
12 0.620 0.984 0.518 2.122
13 0.619 0.975 0.508 2.102
14 0.627 0.998 0.527 2.152
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 2.047
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 0.560 2.232
22 0.619 0.988 0.526 2.134
23 0.621 0.989 0.524 2.133
24 0.618 0.937 0.462 2.017
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 0.893 0.434 1.927
29 0.622 0.951 0.469 2.041
30 0.628 0.983 0.503 2.114
31 0.606 0.859 0.391 1.855
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 1.235 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 1.235 2.993 0.006 4.234
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 3.008 0.006 4.250
44 1.235 2.991 0.006 4.232
45 1.239 2.971 0.010 4.220
46 1.230 3.005 0.005 4.240
47 1.236 2.958 0.006 4.200
48 1.239 2.972 0.009 4.220
49 1.232 3.000 0.005 4.237
50 1.235 2.988 0.006 4.228
51 1.239 2.986 0.006 4.232
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 4.243
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 4.230
61 1.233 3.001 0.005 4.240
62 1.241 2.951 0.006 4.199
63 1.239 2.971 0.009 4.220
64 1.235 2.992 0.006 4.232
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 4.239
70 1.242 3.000 0.007 4.248
71 1.230 3.006 0.005 4.240
72 1.233 3.023 0.006 4.262
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 2.953 0.007 4.201
77 1.231 3.005 0.005 4.241
78 1.243 2.973 0.008 4.224
79 1.239 2.973 0.009 4.221
80 1.234 3.001 0.006 4.240
81 1.235 2.994 0.006 4.235
82 1.228 2.968 0.004 4.201
83 1.238 2.972 0.010 4.220
84 1.233 2.998 0.006 4.237
85 1.232 2.999 0.005 4.236
86 1.234 2.950 0.005 4.189
87 1.229 3.009 0.004 4.242
88 1.237 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 1.239 2.967 0.006 4.212
93 1.231 3.007 0.005 4.242
94 1.237 2.942 0.008 4.187
95 1.229 2.993 0.005 4.227
96 1.247 2.981 0.011 4.238
97 1.243 2.957 0.011 4.211
98 1.247 2.957 0.011 4.214
99 1.244 2.962 0.010 4.217
100 1.244 2.948 0.010 4.202
101 1.268 2.792 0.007 4.067
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 0.158
113 0.148 0.006 0.000 0.154
114 0.149 0.006 0.000 0.156
115 0.150 0.006 0.000 0.156
116 0.129 0.003 0.000 0.132
117 0.141 0.005 0.000 0.147
--------------------------------------------------
tot 108.10 239.00 16.01 363.11
total amount of memory used by VASP MPI-rank0 426143. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12077. 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): 1061.776
User time (sec): 869.774
System time (sec): 192.002
Elapsed time (sec): 1061.787
Maximum memory used (kb): 943564.
Average memory used (kb): N/A
Minor page faults: 287914
Major page faults: 0
Voluntary context switches: 22513