./iterations/neb0_image08_iter51_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status:
running
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.07.01 13:13:30
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 0.090 0.610- 55 1.62 45 1.63 78 1.64 35 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 0.342 0.350 0.537- 39 1.63 43 1.64 35 1.66 41 1.66
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 0.317 0.597 0.614- 39 1.62 94 1.62 51 1.63 99 1.64
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 0.842 0.539- 57 1.61 51 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 0.811 0.124 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 0.813 0.658 0.654- 92 1.64 97 1.64 82 1.67 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 0.835 0.856 0.545- 90 1.64 82 1.66 88 1.69 86 1.72
29 0.964 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67
30 0.541 0.223 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.608 0.496 0.721- 95 1.64 92 1.66 101 1.66 100 1.67
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 0.305 0.189 0.553- 3 1.64 7 1.66
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 0.354 0.442 0.595- 10 1.62 7 1.63
40 0.460 0.312 0.184- 6 1.63 18 1.63
41 0.443 0.378 0.481- 19 1.62 7 1.66
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 0.150 0.074 0.637- 111 0.98 3 1.63
46 0.009 0.148 0.336- 16 1.62 1 1.62
47 0.896 0.232 0.658- 17 1.65 29 1.67
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 0.373 0.689 0.561- 14 1.61 10 1.63
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 0.945 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 0.181 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 0.926 0.542 0.678- 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 0.781 0.201 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 0.917 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 0.666 0.105 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.393 0.149 0.663- 30 1.63 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 0.824 0.719 0.587- 28 1.66 24 1.67
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 0.882 0.979 0.594- 17 1.66 28 1.72
87 0.980 0.838 0.183- 27 1.62 11 1.62
88 0.931 0.832 0.486- 12 1.63 28 1.69
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 0.666 0.581 0.665- 24 1.64 31 1.66
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.401 0.616 0.673- 117 0.95 10 1.62
95 0.553 0.345 0.699- 30 1.61 31 1.64
96 0.542 0.277 0.586- 110 0.98 30 1.65
97 0.833 0.784 0.700- 112 0.97 24 1.64
98 0.120 0.367 0.672- 113 0.98 29 1.62
99 0.158 0.649 0.623- 114 0.98 10 1.64
100 0.737 0.452 0.764- 115 0.97 31 1.67
101 0.504 0.579 0.765- 116 0.96 31 1.66
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 0.613 0.231 0.563- 96 0.98
111 0.081 0.017 0.619- 45 0.98
112 0.770 0.860 0.696- 97 0.97
113 0.147 0.270 0.673- 98 0.98
114 0.109 0.617 0.657- 99 0.98
115 0.810 0.519 0.767- 100 0.97
116 0.537 0.573 0.804- 101 0.96
117 0.370 0.667 0.706- 94 0.95
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
0.303550250 0.089866120 0.609565760
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341694540 0.350492030 0.536947700
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.316546600 0.597450520 0.614200020
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.340258410 0.841746010 0.538619060
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.810885250 0.123571910 0.617376930
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832728630 0.353971720 0.536155520
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.812765420 0.658202720 0.653675350
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834872230 0.856119090 0.545456150
0.963595230 0.388631810 0.650623200
0.541055340 0.222689110 0.652725180
0.607774870 0.495613890 0.720893130
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304598270 0.189243380 0.553018490
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.353783560 0.442056150 0.595094550
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192534460 0.406482220 0.514330490
0.261885800 0.073200270 0.356510000
0.150446380 0.074114450 0.637148440
0.008559350 0.147641230 0.336342060
0.896247810 0.231556160 0.658240990
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.373328170 0.688813860 0.560677480
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373321200 0.945056450 0.591532040
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.181072710 0.867085550 0.519866010
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.925590100 0.541621010 0.678453240
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.781201780 0.200942430 0.556209140
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.916579610 0.429780900 0.586071570
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700667470 0.437282300 0.514668530
0.753356380 0.100451130 0.360046030
0.666185710 0.104975690 0.652930310
0.502812360 0.188906410 0.338139770
0.393294130 0.149381330 0.663256360
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823909980 0.718569610 0.587147980
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.882097130 0.978653300 0.594375220
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687608290 0.908173560 0.519419040
0.770772090 0.624976230 0.359995680
0.666256670 0.580661240 0.664576640
0.514737690 0.684396840 0.334435130
0.401319900 0.615981670 0.673250190
0.553493030 0.345407180 0.698672570
0.542242610 0.276748480 0.585936720
0.833298970 0.783511350 0.699697090
0.120369050 0.366811560 0.672285100
0.158051290 0.649171420 0.623122120
0.736669250 0.451933290 0.763899780
0.504004200 0.579125150 0.765092380
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
0.612560560 0.230670760 0.562691870
0.081260850 0.016670680 0.618615180
0.770021020 0.859986900 0.695824510
0.146798520 0.269762580 0.673453560
0.108902490 0.617337980 0.656967150
0.810079810 0.518503700 0.767477650
0.536699090 0.572567670 0.803840870
0.370199590 0.666541700 0.705610010
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
0.30355025 0.08986612 0.60956576
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34169454 0.35049203 0.53694770
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31654660 0.59745052 0.61420002
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.34025841 0.84174601 0.53861906
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.81088525 0.12357191 0.61737693
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83272863 0.35397172 0.53615552
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81276542 0.65820272 0.65367535
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83487223 0.85611909 0.54545615
0.96359523 0.38863181 0.65062320
0.54105534 0.22268911 0.65272518
0.60777487 0.49561389 0.72089313
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30459827 0.18924338 0.55301849
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35378356 0.44205615 0.59509455
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19253446 0.40648222 0.51433049
0.26188580 0.07320027 0.35651000
0.15044638 0.07411445 0.63714844
0.00855935 0.14764123 0.33634206
0.89624781 0.23155616 0.65824099
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.37332817 0.68881386 0.56067748
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37332120 0.94505645 0.59153204
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18107271 0.86708555 0.51986601
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92559010 0.54162101 0.67845324
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.78120178 0.20094243 0.55620914
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91657961 0.42978090 0.58607157
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70066747 0.43728230 0.51466853
0.75335638 0.10045113 0.36004603
0.66618571 0.10497569 0.65293031
0.50281236 0.18890641 0.33813977
0.39329413 0.14938133 0.66325636
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82390998 0.71856961 0.58714798
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88209713 0.97865330 0.59437522
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68760829 0.90817356 0.51941904
0.77077209 0.62497623 0.35999568
0.66625667 0.58066124 0.66457664
0.51473769 0.68439684 0.33443513
0.40131990 0.61598167 0.67325019
0.55349303 0.34540718 0.69867257
0.54224261 0.27674848 0.58593672
0.83329897 0.78351135 0.69969709
0.12036905 0.36681156 0.67228510
0.15805129 0.64917142 0.62312212
0.73666925 0.45193329 0.76389978
0.50400420 0.57912515 0.76509238
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
0.61256056 0.23067076 0.56269187
0.08126085 0.01667068 0.61861518
0.77002102 0.85998690 0.69582451
0.14679852 0.26976258 0.67345356
0.10890249 0.61733798 0.65696715
0.81007981 0.51850370 0.76747765
0.53669909 0.57256767 0.80384087
0.37019959 0.66654170 0.70561001
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.95789077 0.87568423 14.28071156
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32958094 3.41530650 12.57943889
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.08453137 5.82174905 14.38928152
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.31558683 8.20224248 12.61859498
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.90152536 1.20412423 14.46370916
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11437424 3.44921371 12.56087995
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.91984634 6.41373793 15.31409692
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13526217 8.34229837 12.77877214
9.38958027 3.78695272 15.24259213
5.27221637 2.16995395 15.29183664
5.92235282 4.82942034 16.88885356
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96810301 1.84404805 12.95594022
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.44738022 4.30753658 13.94168469
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87611739 3.96089283 12.04957013
2.55189904 0.71328685 8.35220220
1.46599767 0.72219492 14.92690976
0.08340505 1.43866339 7.87971415
8.73332546 2.25635732 15.42105928
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.63782915 6.71202267 13.13537258
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63776124 9.20893247 13.85822334
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76443043 8.44915907 12.17925453
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.01924612 5.27772844 15.89458540
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.61228013 1.95804734 13.03068974
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.93144503 4.18792262 13.73029720
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82752804 4.26101866 12.05748963
7.34094564 0.97882796 8.43504318
6.49152674 1.02291672 15.29664236
4.89956454 1.84076451 7.92183033
3.83238386 1.45561948 15.53855776
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02844250 7.00197222 13.75551499
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.59543671 9.53631092 13.92483245
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70027521 8.84953378 12.16878306
7.51064989 6.08996838 8.43386359
6.49221819 5.65814893 15.56948886
5.01576877 6.66898182 7.83503921
3.91058953 6.00232251 15.77269001
5.39341320 3.36575809 16.36827739
5.28378551 2.69672575 13.72713798
8.11993182 7.63478532 16.39227952
1.17291454 3.57432922 15.75008019
1.54010235 6.32573405 14.59830563
7.17834091 4.40378260 17.89639960
4.91117821 5.64318078 17.92433945
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
5.96898612 2.24772970 13.18256507
0.79183173 0.16244444 14.49271848
7.50333123 8.37998755 16.30155396
1.43045175 2.62865290 15.77745450
1.06118071 6.01553883 15.39121616
7.89367689 5.05246597 17.98022079
5.22976768 5.57928260 18.83212667
3.60734327 6.49499562 16.53080552
--------------------------------------------------------------------------------------------------------
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 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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 1350
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) : 0.4237390E+04 (-0.2386430E+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 = 46087.42662375
-Hartree energ DENC = -76191.94959035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02769098
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00679209
eigenvalues EBANDS = -1931.16800734
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4237.38984135 eV
energy without entropy = 4237.39663344 energy(sigma->0) = 4237.39210538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.4665629E+04 (-0.4566674E+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 = 46087.42662375
-Hartree energ DENC = -76191.94959035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02769098
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01077854
eigenvalues EBANDS = -6596.81461429
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -428.23919496 eV
energy without entropy = -428.24997351 energy(sigma->0) = -428.24278781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5146988E+03 (-0.5125113E+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 = 46087.42662375
-Hartree energ DENC = -76191.94959035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02769098
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.16609838
eigenvalues EBANDS = -7111.66869550
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.93795633 eV
energy without entropy = -943.10405471 energy(sigma->0) = -942.99332246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1226278E+02 (-0.1221680E+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 = 46087.42662375
-Hartree energ DENC = -76191.94959035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02769098
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17113440
eigenvalues EBANDS = -7123.93650893
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.20073375 eV
energy without entropy = -955.37186815 energy(sigma->0) = -955.25777855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.4029465E+00 (-0.4023992E+00)
number of electron 560.0000540 magnetization
augmentation part 51.8961095 magnetization
Broyden mixing:
rms(total) = 0.81271E+01 rms(broyden)= 0.81214E+01
rms(prec ) = 0.84398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -76191.94959035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1717.02769098
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.17061726
eigenvalues EBANDS = -7124.33893834
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.60368030 eV
energy without entropy = -955.77429756 energy(sigma->0) = -955.66055272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) : 0.1080232E+03 (-0.4715229E+02)
number of electron 560.0000452 magnetization
augmentation part 42.2575214 magnetization
Broyden mixing:
rms(total) = 0.37647E+01 rms(broyden)= 0.37623E+01
rms(prec ) = 0.37984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
1.1330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -77518.74611847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.90227635
PAW double counting = 45899.98934324 -45503.37196021
entropy T*S EENTRO = 0.06822995
eigenvalues EBANDS = -5749.56603589
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.58047028 eV
energy without entropy = -847.64870023 energy(sigma->0) = -847.60321360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3516
total energy-change (2. order) : 0.6302385E+00 (-0.1481816E+01)
number of electron 560.0000450 magnetization
augmentation part 41.5726773 magnetization
Broyden mixing:
rms(total) = 0.14821E+01 rms(broyden)= 0.14819E+01
rms(prec ) = 0.15121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2871
1.2730 1.3011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -77736.44973455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1811.06747652
PAW double counting = 65497.45252192 -65100.52314569
entropy T*S EENTRO = 0.10365126
eigenvalues EBANDS = -5542.74479596
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.95023176 eV
energy without entropy = -847.05388302 energy(sigma->0) = -846.98478218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3174
total energy-change (2. order) : 0.2971417E+00 (-0.2153927E+00)
number of electron 560.0000455 magnetization
augmentation part 41.7904556 magnetization
Broyden mixing:
rms(total) = 0.60678E+00 rms(broyden)= 0.60669E+00
rms(prec ) = 0.62620E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
1.0707 1.0707 2.2783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -77849.19134689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1815.14913871
PAW double counting = 75950.37550621 -75553.47193293
entropy T*S EENTRO = 0.02180924
eigenvalues EBANDS = -5433.68005913
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.65309005 eV
energy without entropy = -846.67489928 energy(sigma->0) = -846.66035979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3318
total energy-change (2. order) : 0.9904635E-01 (-0.7964319E-01)
number of electron 560.0000453 magnetization
augmentation part 41.7173093 magnetization
Broyden mixing:
rms(total) = 0.15038E+00 rms(broyden)= 0.15016E+00
rms(prec ) = 0.16491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3865
2.4804 1.1295 1.1295 0.8067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -77965.18441220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.11375487
PAW double counting = 82596.02843009 -82199.66908822
entropy T*S EENTRO = 0.04027784
eigenvalues EBANDS = -5322.02680082
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55404370 eV
energy without entropy = -846.59432154 energy(sigma->0) = -846.56746965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3327
total energy-change (2. order) : 0.4546168E-01 (-0.1624281E-01)
number of electron 560.0000453 magnetization
augmentation part 41.6817013 magnetization
Broyden mixing:
rms(total) = 0.99531E-01 rms(broyden)= 0.99357E-01
rms(prec ) = 0.11601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
2.5090 1.3635 1.0402 0.8170 0.8170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -77997.37736930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.27281638
PAW double counting = 83240.55127214 -82844.22776448
entropy T*S EENTRO = 0.10136271
eigenvalues EBANDS = -5290.97269422
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50858202 eV
energy without entropy = -846.60994473 energy(sigma->0) = -846.54236959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3588
total energy-change (2. order) : 0.2466236E-01 (-0.8900453E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6834160 magnetization
Broyden mixing:
rms(total) = 0.89774E-01 rms(broyden)= 0.89437E-01
rms(prec ) = 0.10222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
2.5435 1.3341 1.0697 0.8857 0.8857 0.4913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78010.25413661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.47935823
PAW double counting = 83004.03650582 -82607.64830283
entropy T*S EENTRO = 0.12997931
eigenvalues EBANDS = -5278.37111832
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48391966 eV
energy without entropy = -846.61389897 energy(sigma->0) = -846.52724609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3543
total energy-change (2. order) : 0.1398910E-02 (-0.8519815E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6823967 magnetization
Broyden mixing:
rms(total) = 0.64135E-01 rms(broyden)= 0.63699E-01
rms(prec ) = 0.83687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2201
2.5406 1.8090 0.9737 0.9737 0.9931 0.8949 0.3558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78019.81723853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.59895870
PAW double counting = 82962.40122466 -82565.98732871
entropy T*S EENTRO = 0.13021431
eigenvalues EBANDS = -5268.95214592
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.48252075 eV
energy without entropy = -846.61273506 energy(sigma->0) = -846.52592552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.2849859E-02 (-0.1187282E-01)
number of electron 560.0000452 magnetization
augmentation part 41.6838065 magnetization
Broyden mixing:
rms(total) = 0.10160E+00 rms(broyden)= 0.10095E+00
rms(prec ) = 0.12192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.5590 1.6285 1.0300 1.0300 1.0470 0.7617 0.3809 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78034.65240381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74133512
PAW double counting = 82671.73479891 -82275.26001779
entropy T*S EENTRO = 0.13907834
eigenvalues EBANDS = -5254.32625640
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47967089 eV
energy without entropy = -846.61874923 energy(sigma->0) = -846.52603034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3345
total energy-change (2. order) : 0.1164394E-01 (-0.3014619E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6803125 magnetization
Broyden mixing:
rms(total) = 0.36865E-01 rms(broyden)= 0.36472E-01
rms(prec ) = 0.45788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0641
2.5617 1.9372 1.0128 1.0128 0.9923 0.6856 0.6856 0.4334 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78035.81732606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.74977921
PAW double counting = 82714.23217984 -82317.76266749
entropy T*S EENTRO = 0.13926002
eigenvalues EBANDS = -5253.15304722
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46802695 eV
energy without entropy = -846.60728697 energy(sigma->0) = -846.51444696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5484089E-03 (-0.2115383E-02)
number of electron 560.0000453 magnetization
augmentation part 41.6801091 magnetization
Broyden mixing:
rms(total) = 0.40114E-01 rms(broyden)= 0.39909E-01
rms(prec ) = 0.51781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.4598 2.4598 1.0986 1.0986 1.0285 1.0285 0.5487 0.5487 0.3607 0.2130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78044.33637261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80244134
PAW double counting = 82582.89918940 -82186.39467466
entropy T*S EENTRO = 0.13903566
eigenvalues EBANDS = -5244.72198923
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46857536 eV
energy without entropy = -846.60761102 energy(sigma->0) = -846.51492058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3255
total energy-change (2. order) : 0.9271104E-03 (-0.1678514E-02)
number of electron 560.0000452 magnetization
augmentation part 41.6801939 magnetization
Broyden mixing:
rms(total) = 0.38668E-01 rms(broyden)= 0.38490E-01
rms(prec ) = 0.49777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0547
2.6242 2.4010 1.0922 1.0922 1.0238 1.0238 0.8581 0.4835 0.4835 0.2921
0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78057.01460242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.86303619
PAW double counting = 82456.32985637 -82059.79096291
entropy T*S EENTRO = 0.14461881
eigenvalues EBANDS = -5232.14338902
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46764825 eV
energy without entropy = -846.61226706 energy(sigma->0) = -846.51585452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3237
total energy-change (2. order) : 0.1220095E-02 (-0.9447364E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6810153 magnetization
Broyden mixing:
rms(total) = 0.17775E-01 rms(broyden)= 0.17596E-01
rms(prec ) = 0.24922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.6662 2.5416 1.2324 1.2324 1.0729 1.0729 0.7994 0.7994 0.4592 0.4592
0.3017 0.2225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78061.90400876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.88996079
PAW double counting = 82443.99687223 -82047.44851139
entropy T*S EENTRO = 0.14349391
eigenvalues EBANDS = -5227.28802967
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46642815 eV
energy without entropy = -846.60992206 energy(sigma->0) = -846.51425945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3012
total energy-change (2. order) :-0.1556112E-02 (-0.3471896E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6805154 magnetization
Broyden mixing:
rms(total) = 0.14624E-01 rms(broyden)= 0.14555E-01
rms(prec ) = 0.20206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0953
2.7461 2.6674 1.3911 1.3911 1.1287 1.1287 0.8780 0.8780 0.5173 0.5173
0.4817 0.2900 0.2239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78070.23684649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.92210840
PAW double counting = 82432.33773421 -82035.78135837
entropy T*S EENTRO = 0.14572476
eigenvalues EBANDS = -5218.99914151
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.46798426 eV
energy without entropy = -846.61370903 energy(sigma->0) = -846.51655918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) :-0.3124708E-02 (-0.2021450E-03)
number of electron 560.0000452 magnetization
augmentation part 41.6803620 magnetization
Broyden mixing:
rms(total) = 0.13266E-01 rms(broyden)= 0.13244E-01
rms(prec ) = 0.16809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1267
3.4475 2.6056 1.3384 1.3384 1.4115 1.1415 0.8760 0.8760 0.6852 0.5649
0.4864 0.4864 0.2927 0.2236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78079.64830536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.94938319
PAW double counting = 82441.35137044 -82044.78975670
entropy T*S EENTRO = 0.14653099
eigenvalues EBANDS = -5209.62412628
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47110897 eV
energy without entropy = -846.61763996 energy(sigma->0) = -846.51995263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.2570209E-02 (-0.1398333E-03)
number of electron 560.0000453 magnetization
augmentation part 41.6801454 magnetization
Broyden mixing:
rms(total) = 0.74132E-02 rms(broyden)= 0.73495E-02
rms(prec ) = 0.93591E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1344
3.6604 2.5932 1.9478 1.1924 1.1924 1.0388 0.9695 0.9695 0.7538 0.7538
0.4874 0.4874 0.4535 0.2928 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78085.96476331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.96985282
PAW double counting = 82441.70458180 -82045.13885668
entropy T*S EENTRO = 0.14700135
eigenvalues EBANDS = -5203.33528989
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47367918 eV
energy without entropy = -846.62068053 energy(sigma->0) = -846.52267963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.1833186E-02 (-0.5956192E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6799158 magnetization
Broyden mixing:
rms(total) = 0.75368E-02 rms(broyden)= 0.74831E-02
rms(prec ) = 0.96330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
4.2922 2.6242 2.1495 1.3620 1.3620 1.0212 1.0212 1.0191 0.7670 0.7670
0.7142 0.4847 0.4847 0.4834 0.2927 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78089.08753832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.97796872
PAW double counting = 82464.22795435 -82067.66608468
entropy T*S EENTRO = 0.14734609
eigenvalues EBANDS = -5200.21895327
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47551237 eV
energy without entropy = -846.62285846 energy(sigma->0) = -846.52462773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3075
total energy-change (2. order) :-0.2156759E-02 (-0.3898938E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6791327 magnetization
Broyden mixing:
rms(total) = 0.44042E-02 rms(broyden)= 0.43750E-02
rms(prec ) = 0.52755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
5.1775 2.6384 2.2715 1.2095 1.2095 1.1592 1.0953 1.0953 0.7817 0.7817
0.7648 0.6595 0.4906 0.4906 0.5273 0.2927 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78092.93039029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98851083
PAW double counting = 82478.23764050 -82081.67985022
entropy T*S EENTRO = 0.14798009
eigenvalues EBANDS = -5196.38535478
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47766913 eV
energy without entropy = -846.62564922 energy(sigma->0) = -846.52699582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3111
total energy-change (2. order) :-0.7863793E-03 (-0.1837694E-04)
number of electron 560.0000453 magnetization
augmentation part 41.6787506 magnetization
Broyden mixing:
rms(total) = 0.24071E-02 rms(broyden)= 0.23944E-02
rms(prec ) = 0.28811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
5.5006 2.6887 2.4699 1.3485 1.3485 1.1784 0.9997 0.9997 1.0179 0.7315
0.7315 0.7538 0.6128 0.4881 0.4881 0.4974 0.2927 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78094.15282759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.99018944
PAW double counting = 82481.61580023 -82085.05933546
entropy T*S EENTRO = 0.14778245
eigenvalues EBANDS = -5195.16385931
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47845551 eV
energy without entropy = -846.62623796 energy(sigma->0) = -846.52771632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2931
total energy-change (2. order) :-0.4429763E-03 (-0.1038960E-04)
number of electron 560.0000452 magnetization
augmentation part 41.6790819 magnetization
Broyden mixing:
rms(total) = 0.26303E-02 rms(broyden)= 0.26153E-02
rms(prec ) = 0.32218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2777
6.1140 2.5998 2.5998 1.7882 1.2444 1.2444 1.0924 1.0924 0.9473 0.8304
0.8304 0.6625 0.6625 0.4874 0.4874 0.5691 0.5065 0.2927 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78094.59738900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98618384
PAW double counting = 82486.75643566 -82090.20026556
entropy T*S EENTRO = 0.14766138
eigenvalues EBANDS = -5194.71531953
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47889848 eV
energy without entropy = -846.62655986 energy(sigma->0) = -846.52811894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.3735829E-03 (-0.3854605E-05)
number of electron 560.0000453 magnetization
augmentation part 41.6792282 magnetization
Broyden mixing:
rms(total) = 0.10562E-02 rms(broyden)= 0.10426E-02
rms(prec ) = 0.12965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
6.9112 2.8974 2.5340 2.0523 1.1909 1.1909 1.1214 1.0674 1.0674 0.8824
0.8824 0.8244 0.6928 0.6928 0.4858 0.4858 0.5380 0.5065 0.2927 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78095.07896863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98522226
PAW double counting = 82484.90397190 -82088.34766173
entropy T*S EENTRO = 0.14762261
eigenvalues EBANDS = -5194.23325322
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47927206 eV
energy without entropy = -846.62689467 energy(sigma->0) = -846.52847960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.2354053E-03 (-0.1493660E-05)
number of electron 560.0000453 magnetization
augmentation part 41.6792326 magnetization
Broyden mixing:
rms(total) = 0.61102E-03 rms(broyden)= 0.60802E-03
rms(prec ) = 0.77531E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
7.3931 3.1539 2.5665 2.0141 2.0141 1.1488 1.1488 1.0714 1.0714 0.8910
0.8910 0.8363 0.8363 0.6763 0.6763 0.4858 0.4858 0.5601 0.5005 0.2927
0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78095.36557883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98498844
PAW double counting = 82484.08005533 -82087.52419115
entropy T*S EENTRO = 0.14763705
eigenvalues EBANDS = -5193.94621304
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47950747 eV
energy without entropy = -846.62714452 energy(sigma->0) = -846.52871982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1330350E-03 (-0.8867905E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6792076 magnetization
Broyden mixing:
rms(total) = 0.43258E-03 rms(broyden)= 0.43136E-03
rms(prec ) = 0.55332E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4206
7.6963 3.6969 2.6207 2.4960 1.8452 1.1641 1.1641 1.0010 1.0010 1.0036
1.0036 0.8938 0.8938 0.8437 0.6887 0.6887 0.4859 0.4859 0.5631 0.5005
0.2927 0.2237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78095.45008561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98528828
PAW double counting = 82483.66596293 -82087.11003821
entropy T*S EENTRO = 0.14754621
eigenvalues EBANDS = -5193.86210884
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47964050 eV
energy without entropy = -846.62718671 energy(sigma->0) = -846.52882257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.4665191E-04 (-0.5905318E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6792013 magnetization
Broyden mixing:
rms(total) = 0.28408E-03 rms(broyden)= 0.28164E-03
rms(prec ) = 0.31482E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3859
7.7444 3.7552 2.5855 2.5855 1.8461 1.1976 1.1976 1.0117 1.0117 1.0152
0.8653 0.8653 0.9325 0.8622 0.6914 0.6914 0.2237 0.2927 0.4859 0.4859
0.5606 0.4997 0.4678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78095.46524131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98556457
PAW double counting = 82482.62197009 -82086.06582037
entropy T*S EENTRO = 0.14750708
eigenvalues EBANDS = -5193.84746195
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47968716 eV
energy without entropy = -846.62719423 energy(sigma->0) = -846.52885618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.5219335E-05 (-0.1769416E-06)
number of electron 560.0000453 magnetization
augmentation part 41.6792013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46087.42662375
-Hartree energ DENC = -78095.45921754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.98549103
PAW double counting = 82482.48791228 -82085.93172998
entropy T*S EENTRO = 0.14750037
eigenvalues EBANDS = -5193.85344329
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.47969238 eV
energy without entropy = -846.62719275 energy(sigma->0) = -846.52885917
--------------------------------------------------------------------------------------------------------
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 -90.1030 2 -90.1178 3 -90.1286 4 -89.9178 5 -89.9641
6 -90.1074 7 -90.2634 8 -90.0444 9 -90.0691 10 -89.6467
11 -89.9174 12 -90.2250 13 -90.1050 14 -90.0371 15 -90.2324
16 -90.0763 17 -90.9724 18 -89.9213 19 -90.2068 20 -90.0737
21 -90.2604 22 -90.0222 23 -89.9981 24 -90.5123 25 -89.9225
26 -90.3481 27 -90.0847 28 -91.0990 29 -90.6080 30 -90.4324
31 -90.2148 32 -75.4708 33 -76.1002 34 -75.9909 35 -76.0148
36 -76.4648 37 -75.9532 38 -75.9839 39 -75.6193 40 -75.9863
41 -76.1542 42 -76.0072 43 -75.7334 44 -75.9801 45 -76.2393
46 -75.9531 47 -76.4942 48 -75.4532 49 -75.9338 50 -75.9443
51 -75.8638 52 -76.4518 53 -76.0578 54 -76.0023 55 -76.1089
56 -75.9934 57 -76.1192 58 -76.0031 59 -76.1605 60 -75.9410
61 -75.9068 62 -76.3273 63 -75.4597 64 -76.2788 65 -75.9499
66 -76.7110 67 -76.4967 68 -76.2180 69 -75.9469 70 -76.3937
71 -76.0047 72 -76.1996 73 -75.9984 74 -76.3507 75 -76.0229
76 -76.5138 77 -76.0738 78 -76.1895 79 -75.4570 80 -75.8944
81 -75.9287 82 -76.3687 83 -76.5021 84 -76.0012 85 -75.9784
86 -76.7268 87 -76.0141 88 -76.3268 89 -76.0105 90 -76.2570
91 -75.9524 92 -75.9370 93 -75.9692 94 -75.8634 95 -76.2242
96 -76.2625 97 -76.1518 98 -76.1466 99 -75.7157 100 -75.7220
101 -76.0611 102 -38.9505 103 -40.6948 104 -38.9638 105 -40.6746
106 -38.9325 107 -40.7205 108 -38.9505 109 -40.7278 110 -40.2391
111 -40.2207 112 -40.4404 113 -40.0181 114 -39.8339 115 -40.0713
116 -40.3967 117 -40.2572
E-fermi : -2.3025 XC(G=0): -6.1316 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2061 2.00000
2 -21.6884 2.00000
3 -21.6315 2.00000
4 -21.5262 2.00000
5 -21.4937 2.00000
6 -21.3838 2.00000
7 -21.3775 2.00000
8 -21.3439 2.00000
9 -21.3114 2.00000
10 -21.2810 2.00000
11 -21.2701 2.00000
12 -21.2535 2.00000
13 -21.1889 2.00000
14 -21.1047 2.00000
15 -21.0469 2.00000
16 -20.9657 2.00000
17 -20.9248 2.00000
18 -20.9192 2.00000
19 -20.8546 2.00000
20 -20.8217 2.00000
21 -20.7734 2.00000
22 -20.7657 2.00000
23 -20.7459 2.00000
24 -20.6965 2.00000
25 -20.6045 2.00000
26 -20.5256 2.00000
27 -20.4508 2.00000
28 -20.4175 2.00000
29 -20.3480 2.00000
30 -20.3307 2.00000
31 -20.3057 2.00000
32 -20.2781 2.00000
33 -20.2602 2.00000
34 -20.1949 2.00000
35 -20.1861 2.00000
36 -20.1141 2.00000
37 -20.0917 2.00000
38 -20.0784 2.00000
39 -20.0522 2.00000
40 -20.0325 2.00000
41 -20.0141 2.00000
42 -19.9496 2.00000
43 -19.9346 2.00000
44 -19.9038 2.00000
45 -19.8793 2.00000
46 -19.8385 2.00000
47 -19.8238 2.00000
48 -19.8114 2.00000
49 -19.7847 2.00000
50 -19.7506 2.00000
51 -19.7347 2.00000
52 -19.7280 2.00000
53 -19.7087 2.00000
54 -19.6862 2.00000
55 -19.6733 2.00000
56 -19.6676 2.00000
57 -19.6617 2.00000
58 -19.6494 2.00000
59 -19.6372 2.00000
60 -19.6358 2.00000
61 -19.6300 2.00000
62 -19.6183 2.00000
63 -19.6147 2.00000
64 -19.6004 2.00000
65 -19.5841 2.00000
66 -19.5657 2.00000
67 -19.5531 2.00000
68 -19.5486 2.00000
69 -19.5420 2.00000
70 -19.4060 2.00000
71 -11.5374 2.00000
72 -11.1032 2.00000
73 -11.0156 2.00000
74 -10.7655 2.00000
75 -10.7640 2.00000
76 -10.7223 2.00000
77 -10.7028 2.00000
78 -10.6687 2.00000
79 -10.6253 2.00000
80 -10.5148 2.00000
81 -10.3357 2.00000
82 -9.9637 2.00000
83 -9.9479 2.00000
84 -9.9010 2.00000
85 -9.7812 2.00000
86 -9.7656 2.00000
87 -9.7498 2.00000
88 -9.7089 2.00000
89 -9.6860 2.00000
90 -9.5866 2.00000
91 -9.5582 2.00000
92 -9.2744 2.00000
93 -9.0244 2.00000
94 -8.8974 2.00000
95 -8.8667 2.00000
96 -8.7939 2.00000
97 -8.7398 2.00000
98 -8.7246 2.00000
99 -8.6392 2.00000
100 -8.6232 2.00000
101 -8.5660 2.00000
102 -8.5099 2.00000
103 -8.4315 2.00000
104 -8.3237 2.00000
105 -8.2923 2.00000
106 -8.2512 2.00000
107 -8.1786 2.00000
108 -8.1085 2.00000
109 -8.0248 2.00000
110 -8.0143 2.00000
111 -8.0088 2.00000
112 -7.9836 2.00000
113 -7.9066 2.00000
114 -7.8883 2.00000
115 -7.8757 2.00000
116 -7.8305 2.00000
117 -7.8168 2.00000
118 -7.7994 2.00000
119 -7.7585 2.00000
120 -7.7245 2.00000
121 -7.6957 2.00000
122 -7.6557 2.00000
123 -7.6502 2.00000
124 -7.6067 2.00000
125 -7.5678 2.00000
126 -7.5369 2.00000
127 -7.5164 2.00000
128 -7.4747 2.00000
129 -7.4629 2.00000
130 -7.4355 2.00000
131 -7.4261 2.00000
132 -7.4028 2.00000
133 -7.3488 2.00000
134 -7.3363 2.00000
135 -7.3308 2.00000
136 -7.2471 2.00000
137 -7.1950 2.00000
138 -7.1787 2.00000
139 -6.9706 2.00000
140 -6.9011 2.00000
141 -6.7336 2.00000
142 -6.3556 2.00000
143 -6.0453 2.00000
144 -5.8172 2.00000
145 -5.7349 2.00000
146 -5.6682 2.00000
147 -5.6571 2.00000
148 -5.5747 2.00000
149 -5.5048 2.00000
150 -5.4800 2.00000
151 -5.4313 2.00000
152 -5.4129 2.00000
153 -5.3826 2.00000
154 -5.3456 2.00000
155 -5.3300 2.00000
156 -5.2856 2.00000
157 -5.2745 2.00000
158 -5.2708 2.00000
159 -5.2429 2.00000
160 -5.2135 2.00000
161 -5.2064 2.00000
162 -5.1612 2.00000
163 -5.1374 2.00000
164 -5.1238 2.00000
165 -5.1059 2.00000
166 -5.0940 2.00000
167 -5.0531 2.00000
168 -4.9967 2.00000
169 -4.9593 2.00000
170 -4.9388 2.00000
171 -4.9184 2.00000
172 -4.9070 2.00000
173 -4.8824 2.00000
174 -4.8360 2.00000
175 -4.8256 2.00000
176 -4.8158 2.00000
177 -4.7894 2.00000
178 -4.7593 2.00000
179 -4.7114 2.00000
180 -4.6924 2.00000
181 -4.6738 2.00000
182 -4.6464 2.00000
183 -4.6411 2.00000
184 -4.6241 2.00000
185 -4.5835 2.00000
186 -4.5623 2.00000
187 -4.5568 2.00000
188 -4.5391 2.00000
189 -4.5333 2.00000
190 -4.5165 2.00000
191 -4.4992 2.00000
192 -4.4439 2.00000
193 -4.4303 2.00000
194 -4.4122 2.00000
195 -4.3973 2.00000
196 -4.3884 2.00000
197 -4.3433 2.00000
198 -4.3375 2.00000
199 -4.3243 2.00000
200 -4.2765 2.00000
201 -4.2442 2.00000
202 -4.2068 2.00000
203 -4.1855 2.00000
204 -4.1628 2.00000
205 -4.1451 2.00000
206 -4.1298 2.00000
207 -4.1102 2.00000
208 -4.0811 2.00000
209 -4.0706 2.00000
210 -4.0496 2.00000
211 -4.0434 2.00000
212 -4.0211 2.00000
213 -3.9753 2.00000
214 -3.9155 2.00000
215 -3.8870 2.00000
216 -3.8692 2.00000
217 -3.8539 2.00000
218 -3.8062 2.00000
219 -3.7899 2.00000
220 -3.7743 2.00000
221 -3.7582 2.00000
222 -3.7429 2.00000
223 -3.7261 2.00000
224 -3.6821 2.00000
225 -3.6593 2.00000
226 -3.6298 2.00000
227 -3.6193 2.00000
228 -3.5995 2.00000
229 -3.5848 2.00000
230 -3.5714 2.00000
231 -3.5582 2.00000
232 -3.5538 2.00000
233 -3.5388 2.00000
234 -3.4907 2.00000
235 -3.4760 2.00000
236 -3.4325 2.00000
237 -3.4180 2.00000
238 -3.4076 2.00000
239 -3.3875 2.00000
240 -3.3667 2.00000
241 -3.3603 2.00000
242 -3.3218 2.00000
243 -3.2947 2.00000
244 -3.2809 2.00000
245 -3.2464 2.00000
246 -3.2084 2.00000
247 -3.1815 2.00000
248 -3.1681 2.00000
249 -3.1590 2.00000
250 -3.1486 2.00000
251 -3.1247 2.00000
252 -3.1091 2.00000
253 -3.0793 2.00000
254 -3.0576 2.00000
255 -3.0331 2.00000
256 -3.0056 2.00001
257 -2.9937 2.00001
258 -2.9599 2.00003
259 -2.9586 2.00004
260 -2.9442 2.00006
261 -2.9386 2.00007
262 -2.8989 2.00021
263 -2.8821 2.00033
264 -2.8579 2.00062
265 -2.8525 2.00070
266 -2.7931 2.00285
267 -2.7509 2.00677
268 -2.7339 2.00931
269 -2.6948 2.01806
270 -2.6633 2.02855
271 -2.6607 2.02956
272 -2.5961 2.05812
273 -2.5467 2.07091
274 -2.5353 2.06969
275 -2.5000 2.04763
276 -2.4809 2.02008
277 -2.4554 1.96076
278 -2.4397 1.91001
279 -2.4035 1.74579
280 -2.3928 1.68489
281 2.6913 -0.00000
282 3.1160 0.00000
283 3.6594 0.00000
284 4.0605 0.00000
285 4.3734 0.00000
286 4.3950 0.00000
287 4.5091 0.00000
288 4.5913 0.00000
289 4.6754 0.00000
290 4.8489 0.00000
291 4.9680 0.00000
292 5.0659 0.00000
293 5.1082 0.00000
294 5.2904 0.00000
295 5.2981 0.00000
296 5.3774 0.00000
297 5.3995 0.00000
298 5.4408 0.00000
299 5.5405 0.00000
300 5.5580 0.00000
301 5.5827 0.00000
302 5.7209 0.00000
303 5.7804 0.00000
304 5.8351 0.00000
305 5.8755 0.00000
306 5.9451 0.00000
307 6.0224 0.00000
308 6.1111 0.00000
309 6.1592 0.00000
310 6.2240 0.00000
311 6.2459 0.00000
312 6.2806 0.00000
313 6.3380 0.00000
314 6.3802 0.00000
315 6.4197 0.00000
316 6.4458 0.00000
317 6.4805 0.00000
318 6.5001 0.00000
319 6.5571 0.00000
320 6.5597 0.00000
321 6.6092 0.00000
322 6.6212 0.00000
323 6.6468 0.00000
324 6.6977 0.00000
325 6.7059 0.00000
326 6.7616 0.00000
327 6.7940 0.00000
328 6.8113 0.00000
329 6.8624 0.00000
330 6.8857 0.00000
331 6.9260 0.00000
332 6.9354 0.00000
333 6.9525 0.00000
334 7.0003 0.00000
335 7.0261 0.00000
336 7.0575 0.00000
337 7.0989 0.00000
338 7.1045 0.00000
339 7.1343 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1869 2.00000
2 -21.7276 2.00000
3 -21.5974 2.00000
4 -21.5287 2.00000
5 -21.4595 2.00000
6 -21.4392 2.00000
7 -21.4053 2.00000
8 -21.3407 2.00000
9 -21.2826 2.00000
10 -21.2544 2.00000
11 -21.2293 2.00000
12 -21.1960 2.00000
13 -21.1610 2.00000
14 -21.1394 2.00000
15 -21.1272 2.00000
16 -21.1216 2.00000
17 -21.0394 2.00000
18 -20.9986 2.00000
19 -20.8202 2.00000
20 -20.7693 2.00000
21 -20.7367 2.00000
22 -20.7357 2.00000
23 -20.6758 2.00000
24 -20.6272 2.00000
25 -20.5059 2.00000
26 -20.4874 2.00000
27 -20.4557 2.00000
28 -20.4324 2.00000
29 -20.4248 2.00000
30 -20.3811 2.00000
31 -20.2756 2.00000
32 -20.2483 2.00000
33 -20.2201 2.00000
34 -20.1727 2.00000
35 -20.1590 2.00000
36 -20.1499 2.00000
37 -20.1202 2.00000
38 -20.0672 2.00000
39 -20.0317 2.00000
40 -20.0257 2.00000
41 -19.9680 2.00000
42 -19.9500 2.00000
43 -19.9144 2.00000
44 -19.8909 2.00000
45 -19.8792 2.00000
46 -19.8615 2.00000
47 -19.8319 2.00000
48 -19.7907 2.00000
49 -19.7866 2.00000
50 -19.7793 2.00000
51 -19.7576 2.00000
52 -19.7248 2.00000
53 -19.7143 2.00000
54 -19.7052 2.00000
55 -19.6852 2.00000
56 -19.6699 2.00000
57 -19.6618 2.00000
58 -19.6552 2.00000
59 -19.6486 2.00000
60 -19.6442 2.00000
61 -19.6381 2.00000
62 -19.6289 2.00000
63 -19.6241 2.00000
64 -19.6115 2.00000
65 -19.5998 2.00000
66 -19.5684 2.00000
67 -19.5551 2.00000
68 -19.5460 2.00000
69 -19.5427 2.00000
70 -19.4027 2.00000
71 -11.3089 2.00000
72 -11.2155 2.00000
73 -11.0019 2.00000
74 -10.9055 2.00000
75 -10.8578 2.00000
76 -10.6997 2.00000
77 -10.5201 2.00000
78 -10.5023 2.00000
79 -10.4574 2.00000
80 -10.4259 2.00000
81 -10.3757 2.00000
82 -10.3404 2.00000
83 -10.3363 2.00000
84 -10.1789 2.00000
85 -9.8458 2.00000
86 -9.8173 2.00000
87 -9.7904 2.00000
88 -9.6645 2.00000
89 -9.3578 2.00000
90 -9.1579 2.00000
91 -9.1263 2.00000
92 -9.0685 2.00000
93 -9.0626 2.00000
94 -9.0503 2.00000
95 -9.0037 2.00000
96 -8.9257 2.00000
97 -8.8894 2.00000
98 -8.7932 2.00000
99 -8.7278 2.00000
100 -8.6887 2.00000
101 -8.6484 2.00000
102 -8.5237 2.00000
103 -8.3741 2.00000
104 -8.3457 2.00000
105 -8.2815 2.00000
106 -8.2064 2.00000
107 -8.1503 2.00000
108 -8.0854 2.00000
109 -8.0460 2.00000
110 -8.0177 2.00000
111 -8.0096 2.00000
112 -8.0003 2.00000
113 -7.9374 2.00000
114 -7.8639 2.00000
115 -7.8420 2.00000
116 -7.8204 2.00000
117 -7.8120 2.00000
118 -7.7728 2.00000
119 -7.7447 2.00000
120 -7.7053 2.00000
121 -7.6728 2.00000
122 -7.6157 2.00000
123 -7.6020 2.00000
124 -7.5770 2.00000
125 -7.5604 2.00000
126 -7.5474 2.00000
127 -7.5103 2.00000
128 -7.5033 2.00000
129 -7.4801 2.00000
130 -7.4488 2.00000
131 -7.4093 2.00000
132 -7.3995 2.00000
133 -7.3726 2.00000
134 -7.3496 2.00000
135 -7.3374 2.00000
136 -7.2902 2.00000
137 -7.2484 2.00000
138 -7.2378 2.00000
139 -6.9464 2.00000
140 -6.8779 2.00000
141 -6.7191 2.00000
142 -6.4033 2.00000
143 -5.9638 2.00000
144 -5.8576 2.00000
145 -5.7083 2.00000
146 -5.6901 2.00000
147 -5.6878 2.00000
148 -5.5833 2.00000
149 -5.5507 2.00000
150 -5.4637 2.00000
151 -5.4510 2.00000
152 -5.4141 2.00000
153 -5.3897 2.00000
154 -5.3586 2.00000
155 -5.3156 2.00000
156 -5.2770 2.00000
157 -5.2288 2.00000
158 -5.2162 2.00000
159 -5.2027 2.00000
160 -5.1818 2.00000
161 -5.1675 2.00000
162 -5.1319 2.00000
163 -5.1236 2.00000
164 -5.0891 2.00000
165 -5.0659 2.00000
166 -5.0633 2.00000
167 -5.0452 2.00000
168 -5.0158 2.00000
169 -4.9743 2.00000
170 -4.9656 2.00000
171 -4.9477 2.00000
172 -4.9313 2.00000
173 -4.9211 2.00000
174 -4.8959 2.00000
175 -4.8795 2.00000
176 -4.8522 2.00000
177 -4.8338 2.00000
178 -4.7605 2.00000
179 -4.7431 2.00000
180 -4.7224 2.00000
181 -4.6982 2.00000
182 -4.6681 2.00000
183 -4.6279 2.00000
184 -4.6063 2.00000
185 -4.5900 2.00000
186 -4.5600 2.00000
187 -4.5508 2.00000
188 -4.5283 2.00000
189 -4.5108 2.00000
190 -4.4694 2.00000
191 -4.4628 2.00000
192 -4.4394 2.00000
193 -4.4245 2.00000
194 -4.4068 2.00000
195 -4.3870 2.00000
196 -4.3645 2.00000
197 -4.3288 2.00000
198 -4.2811 2.00000
199 -4.2774 2.00000
200 -4.2652 2.00000
201 -4.2486 2.00000
202 -4.2054 2.00000
203 -4.1771 2.00000
204 -4.1310 2.00000
205 -4.1131 2.00000
206 -4.1003 2.00000
207 -4.0895 2.00000
208 -4.0432 2.00000
209 -4.0413 2.00000
210 -4.0124 2.00000
211 -3.9972 2.00000
212 -3.9703 2.00000
213 -3.9604 2.00000
214 -3.9517 2.00000
215 -3.9374 2.00000
216 -3.9124 2.00000
217 -3.8871 2.00000
218 -3.8421 2.00000
219 -3.8001 2.00000
220 -3.7936 2.00000
221 -3.7746 2.00000
222 -3.7654 2.00000
223 -3.7364 2.00000
224 -3.7179 2.00000
225 -3.7050 2.00000
226 -3.6914 2.00000
227 -3.6670 2.00000
228 -3.6275 2.00000
229 -3.6182 2.00000
230 -3.6001 2.00000
231 -3.5859 2.00000
232 -3.5683 2.00000
233 -3.5508 2.00000
234 -3.5060 2.00000
235 -3.4914 2.00000
236 -3.4592 2.00000
237 -3.4390 2.00000
238 -3.4228 2.00000
239 -3.3961 2.00000
240 -3.3781 2.00000
241 -3.3331 2.00000
242 -3.2778 2.00000
243 -3.2511 2.00000
244 -3.2424 2.00000
245 -3.2199 2.00000
246 -3.2081 2.00000
247 -3.1745 2.00000
248 -3.1707 2.00000
249 -3.1581 2.00000
250 -3.1383 2.00000
251 -3.1100 2.00000
252 -3.0703 2.00000
253 -3.0667 2.00000
254 -3.0456 2.00000
255 -3.0161 2.00001
256 -3.0048 2.00001
257 -2.9689 2.00003
258 -2.9670 2.00003
259 -2.9485 2.00005
260 -2.9270 2.00009
261 -2.9206 2.00011
262 -2.8930 2.00024
263 -2.8713 2.00044
264 -2.8419 2.00092
265 -2.8157 2.00172
266 -2.7863 2.00330
267 -2.7676 2.00487
268 -2.7251 2.01091
269 -2.7139 2.01324
270 -2.6934 2.01846
271 -2.6052 2.05410
272 -2.5990 2.05683
273 -2.5819 2.06376
274 -2.5465 2.07091
275 -2.5259 2.06682
276 -2.4932 2.03921
277 -2.4870 2.03015
278 -2.4519 1.95035
279 -2.4436 1.92364
280 -2.4090 1.77501
281 2.9635 -0.00000
282 3.5302 0.00000
283 3.6162 0.00000
284 3.7928 0.00000
285 4.0547 0.00000
286 4.2244 0.00000
287 4.4661 0.00000
288 4.6605 0.00000
289 4.7189 0.00000
290 4.7471 0.00000
291 4.8258 0.00000
292 4.8786 0.00000
293 5.0380 0.00000
294 5.1359 0.00000
295 5.2001 0.00000
296 5.3315 0.00000
297 5.4730 0.00000
298 5.5847 0.00000
299 5.6405 0.00000
300 5.6519 0.00000
301 5.7680 0.00000
302 5.7949 0.00000
303 5.8271 0.00000
304 5.8923 0.00000
305 5.9538 0.00000
306 5.9813 0.00000
307 6.0340 0.00000
308 6.1081 0.00000
309 6.1662 0.00000
310 6.2137 0.00000
311 6.2187 0.00000
312 6.2499 0.00000
313 6.2860 0.00000
314 6.3514 0.00000
315 6.4148 0.00000
316 6.4604 0.00000
317 6.4875 0.00000
318 6.5421 0.00000
319 6.5853 0.00000
320 6.6142 0.00000
321 6.6482 0.00000
322 6.6769 0.00000
323 6.7136 0.00000
324 6.7369 0.00000
325 6.7711 0.00000
326 6.8256 0.00000
327 6.8363 0.00000
328 6.8542 0.00000
329 6.8620 0.00000
330 6.9068 0.00000
331 6.9230 0.00000
332 6.9470 0.00000
333 6.9652 0.00000
334 6.9848 0.00000
335 7.0200 0.00000
336 7.0295 0.00000
337 7.0657 0.00000
338 7.1096 0.00000
339 7.1254 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1947 2.00000
2 -21.6685 2.00000
3 -21.5886 2.00000
4 -21.5458 2.00000
5 -21.4936 2.00000
6 -21.4531 2.00000
7 -21.4366 2.00000
8 -21.3112 2.00000
9 -21.2529 2.00000
10 -21.2306 2.00000
11 -21.2185 2.00000
12 -21.2130 2.00000
13 -21.1924 2.00000
14 -21.1473 2.00000
15 -21.1261 2.00000
16 -21.1123 2.00000
17 -21.1089 2.00000
18 -20.9269 2.00000
19 -20.8436 2.00000
20 -20.8117 2.00000
21 -20.7640 2.00000
22 -20.7122 2.00000
23 -20.6540 2.00000
24 -20.5650 2.00000
25 -20.5246 2.00000
26 -20.4940 2.00000
27 -20.4664 2.00000
28 -20.4240 2.00000
29 -20.4021 2.00000
30 -20.3927 2.00000
31 -20.3032 2.00000
32 -20.2466 2.00000
33 -20.2019 2.00000
34 -20.1945 2.00000
35 -20.1921 2.00000
36 -20.1838 2.00000
37 -20.0958 2.00000
38 -20.0419 2.00000
39 -20.0401 2.00000
40 -20.0076 2.00000
41 -19.9630 2.00000
42 -19.9385 2.00000
43 -19.9179 2.00000
44 -19.8868 2.00000
45 -19.8601 2.00000
46 -19.8519 2.00000
47 -19.8195 2.00000
48 -19.7983 2.00000
49 -19.7761 2.00000
50 -19.7527 2.00000
51 -19.7355 2.00000
52 -19.7261 2.00000
53 -19.7135 2.00000
54 -19.7042 2.00000
55 -19.6840 2.00000
56 -19.6675 2.00000
57 -19.6638 2.00000
58 -19.6584 2.00000
59 -19.6525 2.00000
60 -19.6448 2.00000
61 -19.6211 2.00000
62 -19.6123 2.00000
63 -19.6078 2.00000
64 -19.6034 2.00000
65 -19.6026 2.00000
66 -19.6007 2.00000
67 -19.5919 2.00000
68 -19.5890 2.00000
69 -19.5685 2.00000
70 -19.3998 2.00000
71 -11.3364 2.00000
72 -11.2693 2.00000
73 -11.0398 2.00000
74 -10.9185 2.00000
75 -10.7210 2.00000
76 -10.6404 2.00000
77 -10.5441 2.00000
78 -10.4639 2.00000
79 -10.4310 2.00000
80 -10.3784 2.00000
81 -10.3658 2.00000
82 -10.3558 2.00000
83 -10.3279 2.00000
84 -10.2862 2.00000
85 -9.9102 2.00000
86 -9.8927 2.00000
87 -9.7042 2.00000
88 -9.6810 2.00000
89 -9.2866 2.00000
90 -9.1380 2.00000
91 -9.1338 2.00000
92 -9.0862 2.00000
93 -9.0649 2.00000
94 -9.0422 2.00000
95 -8.9821 2.00000
96 -8.9710 2.00000
97 -8.9077 2.00000
98 -8.7282 2.00000
99 -8.6864 2.00000
100 -8.5059 2.00000
101 -8.4973 2.00000
102 -8.4455 2.00000
103 -8.4124 2.00000
104 -8.3859 2.00000
105 -8.3602 2.00000
106 -8.2802 2.00000
107 -8.2723 2.00000
108 -8.2414 2.00000
109 -8.2019 2.00000
110 -8.1000 2.00000
111 -8.0033 2.00000
112 -7.9596 2.00000
113 -7.9378 2.00000
114 -7.8772 2.00000
115 -7.8563 2.00000
116 -7.8165 2.00000
117 -7.7858 2.00000
118 -7.7795 2.00000
119 -7.7249 2.00000
120 -7.6736 2.00000
121 -7.6565 2.00000
122 -7.6299 2.00000
123 -7.5961 2.00000
124 -7.5787 2.00000
125 -7.5613 2.00000
126 -7.5542 2.00000
127 -7.5392 2.00000
128 -7.5177 2.00000
129 -7.4700 2.00000
130 -7.4629 2.00000
131 -7.4278 2.00000
132 -7.4062 2.00000
133 -7.3962 2.00000
134 -7.3278 2.00000
135 -7.2978 2.00000
136 -7.2809 2.00000
137 -7.2537 2.00000
138 -7.1958 2.00000
139 -6.9465 2.00000
140 -6.9082 2.00000
141 -6.7387 2.00000
142 -6.3511 2.00000
143 -5.9980 2.00000
144 -5.8315 2.00000
145 -5.6805 2.00000
146 -5.6216 2.00000
147 -5.5183 2.00000
148 -5.4940 2.00000
149 -5.4880 2.00000
150 -5.4613 2.00000
151 -5.4207 2.00000
152 -5.4104 2.00000
153 -5.3844 2.00000
154 -5.3777 2.00000
155 -5.3539 2.00000
156 -5.3228 2.00000
157 -5.3185 2.00000
158 -5.2899 2.00000
159 -5.2265 2.00000
160 -5.2098 2.00000
161 -5.2030 2.00000
162 -5.1484 2.00000
163 -5.1290 2.00000
164 -5.0859 2.00000
165 -5.0478 2.00000
166 -5.0385 2.00000
167 -5.0194 2.00000
168 -5.0051 2.00000
169 -4.9589 2.00000
170 -4.9500 2.00000
171 -4.9356 2.00000
172 -4.9130 2.00000
173 -4.9008 2.00000
174 -4.8899 2.00000
175 -4.8539 2.00000
176 -4.8021 2.00000
177 -4.7784 2.00000
178 -4.7487 2.00000
179 -4.7416 2.00000
180 -4.7084 2.00000
181 -4.6930 2.00000
182 -4.6790 2.00000
183 -4.6508 2.00000
184 -4.6433 2.00000
185 -4.6071 2.00000
186 -4.6017 2.00000
187 -4.5874 2.00000
188 -4.5653 2.00000
189 -4.5468 2.00000
190 -4.5200 2.00000
191 -4.4925 2.00000
192 -4.4670 2.00000
193 -4.4398 2.00000
194 -4.4141 2.00000
195 -4.4035 2.00000
196 -4.3718 2.00000
197 -4.3388 2.00000
198 -4.3211 2.00000
199 -4.2932 2.00000
200 -4.2390 2.00000
201 -4.2139 2.00000
202 -4.1848 2.00000
203 -4.1499 2.00000
204 -4.1349 2.00000
205 -4.1078 2.00000
206 -4.0910 2.00000
207 -4.0768 2.00000
208 -4.0547 2.00000
209 -4.0460 2.00000
210 -4.0205 2.00000
211 -4.0062 2.00000
212 -3.9763 2.00000
213 -3.9454 2.00000
214 -3.9235 2.00000
215 -3.9202 2.00000
216 -3.9028 2.00000
217 -3.8609 2.00000
218 -3.8494 2.00000
219 -3.8330 2.00000
220 -3.8005 2.00000
221 -3.7850 2.00000
222 -3.7607 2.00000
223 -3.7479 2.00000
224 -3.7403 2.00000
225 -3.6893 2.00000
226 -3.6671 2.00000
227 -3.6633 2.00000
228 -3.6395 2.00000
229 -3.6079 2.00000
230 -3.5747 2.00000
231 -3.5489 2.00000
232 -3.5432 2.00000
233 -3.5216 2.00000
234 -3.5022 2.00000
235 -3.4518 2.00000
236 -3.4414 2.00000
237 -3.4309 2.00000
238 -3.4159 2.00000
239 -3.3564 2.00000
240 -3.3414 2.00000
241 -3.3226 2.00000
242 -3.2677 2.00000
243 -3.2573 2.00000
244 -3.2459 2.00000
245 -3.2126 2.00000
246 -3.2057 2.00000
247 -3.1980 2.00000
248 -3.1867 2.00000
249 -3.1523 2.00000
250 -3.1374 2.00000
251 -3.1348 2.00000
252 -3.1106 2.00000
253 -3.0769 2.00000
254 -3.0732 2.00000
255 -3.0491 2.00000
256 -3.0427 2.00000
257 -3.0116 2.00001
258 -2.9832 2.00002
259 -2.9655 2.00003
260 -2.9546 2.00004
261 -2.9045 2.00018
262 -2.8825 2.00032
263 -2.8654 2.00051
264 -2.8523 2.00071
265 -2.8166 2.00168
266 -2.7995 2.00248
267 -2.7738 2.00429
268 -2.7367 2.00885
269 -2.7269 2.01057
270 -2.6903 2.01938
271 -2.6127 2.05066
272 -2.6016 2.05568
273 -2.5954 2.05839
274 -2.5470 2.07091
275 -2.5104 2.05756
276 -2.4904 2.03533
277 -2.4472 1.93582
278 -2.4393 1.90848
279 -2.4266 1.85802
280 -2.4173 1.81611
281 3.1888 0.00000
282 3.3706 0.00000
283 3.5941 0.00000
284 3.6086 0.00000
285 4.0983 0.00000
286 4.2253 0.00000
287 4.4220 0.00000
288 4.6271 0.00000
289 4.6748 0.00000
290 4.7145 0.00000
291 4.8676 0.00000
292 4.9428 0.00000
293 5.1132 0.00000
294 5.1491 0.00000
295 5.3000 0.00000
296 5.3436 0.00000
297 5.5081 0.00000
298 5.5672 0.00000
299 5.6401 0.00000
300 5.6775 0.00000
301 5.7316 0.00000
302 5.7399 0.00000
303 5.7963 0.00000
304 5.8469 0.00000
305 5.9085 0.00000
306 5.9534 0.00000
307 6.0168 0.00000
308 6.0750 0.00000
309 6.1401 0.00000
310 6.1825 0.00000
311 6.2448 0.00000
312 6.2728 0.00000
313 6.3151 0.00000
314 6.4165 0.00000
315 6.4535 0.00000
316 6.4803 0.00000
317 6.5018 0.00000
318 6.5125 0.00000
319 6.5507 0.00000
320 6.5690 0.00000
321 6.6270 0.00000
322 6.6758 0.00000
323 6.6886 0.00000
324 6.7221 0.00000
325 6.7461 0.00000
326 6.7796 0.00000
327 6.8451 0.00000
328 6.8686 0.00000
329 6.8899 0.00000
330 6.9139 0.00000
331 6.9409 0.00000
332 6.9751 0.00000
333 7.0051 0.00000
334 7.0186 0.00000
335 7.0549 0.00000
336 7.0925 0.00000
337 7.1166 0.00000
338 7.1261 0.00000
339 7.1533 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1769 2.00000
2 -21.6904 2.00000
3 -21.5398 2.00000
4 -21.5249 2.00000
5 -21.4777 2.00000
6 -21.4258 2.00000
7 -21.4085 2.00000
8 -21.3843 2.00000
9 -21.3725 2.00000
10 -21.3397 2.00000
11 -21.2858 2.00000
12 -21.2341 2.00000
13 -21.1665 2.00000
14 -21.1102 2.00000
15 -21.0869 2.00000
16 -21.0537 2.00000
17 -20.9832 2.00000
18 -20.9362 2.00000
19 -20.8985 2.00000
20 -20.8085 2.00000
21 -20.7728 2.00000
22 -20.7603 2.00000
23 -20.6700 2.00000
24 -20.5827 2.00000
25 -20.5439 2.00000
26 -20.5212 2.00000
27 -20.4441 2.00000
28 -20.4118 2.00000
29 -20.3462 2.00000
30 -20.3104 2.00000
31 -20.2757 2.00000
32 -20.2380 2.00000
33 -20.2234 2.00000
34 -20.1762 2.00000
35 -20.1487 2.00000
36 -20.0902 2.00000
37 -20.0496 2.00000
38 -20.0183 2.00000
39 -20.0083 2.00000
40 -20.0017 2.00000
41 -19.9946 2.00000
42 -19.9882 2.00000
43 -19.9495 2.00000
44 -19.9292 2.00000
45 -19.8751 2.00000
46 -19.8417 2.00000
47 -19.8321 2.00000
48 -19.7995 2.00000
49 -19.7889 2.00000
50 -19.7730 2.00000
51 -19.7532 2.00000
52 -19.7233 2.00000
53 -19.7120 2.00000
54 -19.7061 2.00000
55 -19.6843 2.00000
56 -19.6752 2.00000
57 -19.6702 2.00000
58 -19.6603 2.00000
59 -19.6507 2.00000
60 -19.6473 2.00000
61 -19.6396 2.00000
62 -19.6280 2.00000
63 -19.6205 2.00000
64 -19.6108 2.00000
65 -19.6004 2.00000
66 -19.5950 2.00000
67 -19.5936 2.00000
68 -19.5894 2.00000
69 -19.5817 2.00000
70 -19.3954 2.00000
71 -11.1699 2.00000
72 -11.0291 2.00000
73 -10.9650 2.00000
74 -10.9346 2.00000
75 -10.9055 2.00000
76 -10.7381 2.00000
77 -10.6907 2.00000
78 -10.6483 2.00000
79 -10.5918 2.00000
80 -10.5535 2.00000
81 -10.3502 2.00000
82 -10.2454 2.00000
83 -10.1980 2.00000
84 -10.1612 2.00000
85 -9.8179 2.00000
86 -9.8071 2.00000
87 -9.7401 2.00000
88 -9.5853 2.00000
89 -9.3705 2.00000
90 -9.2896 2.00000
91 -9.2696 2.00000
92 -9.1307 2.00000
93 -9.0366 2.00000
94 -8.9575 2.00000
95 -8.9238 2.00000
96 -8.8574 2.00000
97 -8.7601 2.00000
98 -8.6661 2.00000
99 -8.6266 2.00000
100 -8.6143 2.00000
101 -8.5655 2.00000
102 -8.4778 2.00000
103 -8.4397 2.00000
104 -8.4124 2.00000
105 -8.3569 2.00000
106 -8.3245 2.00000
107 -8.2910 2.00000
108 -8.2701 2.00000
109 -8.2376 2.00000
110 -8.1062 2.00000
111 -8.0197 2.00000
112 -7.9680 2.00000
113 -7.9004 2.00000
114 -7.8951 2.00000
115 -7.7773 2.00000
116 -7.7558 2.00000
117 -7.7473 2.00000
118 -7.7277 2.00000
119 -7.7165 2.00000
120 -7.6847 2.00000
121 -7.6714 2.00000
122 -7.6407 2.00000
123 -7.6191 2.00000
124 -7.5972 2.00000
125 -7.5537 2.00000
126 -7.5309 2.00000
127 -7.5152 2.00000
128 -7.5028 2.00000
129 -7.4927 2.00000
130 -7.4675 2.00000
131 -7.4546 2.00000
132 -7.4167 2.00000
133 -7.3919 2.00000
134 -7.3613 2.00000
135 -7.3155 2.00000
136 -7.2996 2.00000
137 -7.2749 2.00000
138 -7.2362 2.00000
139 -6.9215 2.00000
140 -6.8785 2.00000
141 -6.7353 2.00000
142 -6.4045 2.00000
143 -5.9269 2.00000
144 -5.8512 2.00000
145 -5.6581 2.00000
146 -5.6314 2.00000
147 -5.5574 2.00000
148 -5.5473 2.00000
149 -5.5389 2.00000
150 -5.4595 2.00000
151 -5.4438 2.00000
152 -5.3812 2.00000
153 -5.3760 2.00000
154 -5.3374 2.00000
155 -5.3151 2.00000
156 -5.2872 2.00000
157 -5.2678 2.00000
158 -5.2383 2.00000
159 -5.2160 2.00000
160 -5.1957 2.00000
161 -5.1704 2.00000
162 -5.1475 2.00000
163 -5.1212 2.00000
164 -5.1044 2.00000
165 -5.0836 2.00000
166 -5.0615 2.00000
167 -5.0487 2.00000
168 -5.0044 2.00000
169 -4.9987 2.00000
170 -4.9763 2.00000
171 -4.9642 2.00000
172 -4.9148 2.00000
173 -4.8986 2.00000
174 -4.8675 2.00000
175 -4.8313 2.00000
176 -4.8186 2.00000
177 -4.7654 2.00000
178 -4.7564 2.00000
179 -4.7472 2.00000
180 -4.7125 2.00000
181 -4.6858 2.00000
182 -4.6812 2.00000
183 -4.6716 2.00000
184 -4.6506 2.00000
185 -4.6339 2.00000
186 -4.6156 2.00000
187 -4.5953 2.00000
188 -4.5799 2.00000
189 -4.5430 2.00000
190 -4.5036 2.00000
191 -4.5023 2.00000
192 -4.4628 2.00000
193 -4.4318 2.00000
194 -4.4103 2.00000
195 -4.3818 2.00000
196 -4.3293 2.00000
197 -4.3089 2.00000
198 -4.2720 2.00000
199 -4.2589 2.00000
200 -4.1957 2.00000
201 -4.1725 2.00000
202 -4.1684 2.00000
203 -4.1328 2.00000
204 -4.1236 2.00000
205 -4.1111 2.00000
206 -4.0887 2.00000
207 -4.0754 2.00000
208 -4.0518 2.00000
209 -4.0477 2.00000
210 -4.0120 2.00000
211 -4.0021 2.00000
212 -3.9841 2.00000
213 -3.9430 2.00000
214 -3.9165 2.00000
215 -3.8949 2.00000
216 -3.8767 2.00000
217 -3.8703 2.00000
218 -3.8549 2.00000
219 -3.8132 2.00000
220 -3.8072 2.00000
221 -3.7805 2.00000
222 -3.7627 2.00000
223 -3.7436 2.00000
224 -3.7351 2.00000
225 -3.7337 2.00000
226 -3.6904 2.00000
227 -3.6864 2.00000
228 -3.6686 2.00000
229 -3.6554 2.00000
230 -3.6433 2.00000
231 -3.6198 2.00000
232 -3.5839 2.00000
233 -3.5565 2.00000
234 -3.5183 2.00000
235 -3.4760 2.00000
236 -3.4620 2.00000
237 -3.4390 2.00000
238 -3.4232 2.00000
239 -3.3677 2.00000
240 -3.3532 2.00000
241 -3.3324 2.00000
242 -3.3016 2.00000
243 -3.2752 2.00000
244 -3.2714 2.00000
245 -3.2594 2.00000
246 -3.1861 2.00000
247 -3.1662 2.00000
248 -3.1530 2.00000
249 -3.1355 2.00000
250 -3.1250 2.00000
251 -3.0935 2.00000
252 -3.0591 2.00000
253 -3.0425 2.00000
254 -3.0209 2.00000
255 -2.9962 2.00001
256 -2.9899 2.00001
257 -2.9749 2.00002
258 -2.9580 2.00004
259 -2.9375 2.00007
260 -2.9328 2.00008
261 -2.9031 2.00018
262 -2.8932 2.00024
263 -2.8675 2.00048
264 -2.8568 2.00063
265 -2.8278 2.00129
266 -2.8131 2.00182
267 -2.7802 2.00376
268 -2.7479 2.00718
269 -2.7223 2.01146
270 -2.7002 2.01659
271 -2.6273 2.04390
272 -2.5783 2.06501
273 -2.5697 2.06765
274 -2.5405 2.07053
275 -2.5283 2.06773
276 -2.5233 2.06565
277 -2.4927 2.03856
278 -2.4841 2.02555
279 -2.4575 1.96671
280 -2.4367 1.89857
281 3.3926 0.00000
282 3.6198 0.00000
283 3.9144 0.00000
284 3.9873 0.00000
285 4.0195 0.00000
286 4.0490 0.00000
287 4.1667 0.00000
288 4.2586 0.00000
289 4.5203 0.00000
290 4.6010 0.00000
291 4.7204 0.00000
292 4.7638 0.00000
293 4.9258 0.00000
294 5.0373 0.00000
295 5.2259 0.00000
296 5.2874 0.00000
297 5.3350 0.00000
298 5.4134 0.00000
299 5.4523 0.00000
300 5.5500 0.00000
301 5.6301 0.00000
302 5.7181 0.00000
303 5.8771 0.00000
304 5.9941 0.00000
305 6.0678 0.00000
306 6.1411 0.00000
307 6.1831 0.00000
308 6.2244 0.00000
309 6.2787 0.00000
310 6.3191 0.00000
311 6.3587 0.00000
312 6.4200 0.00000
313 6.4447 0.00000
314 6.4737 0.00000
315 6.5059 0.00000
316 6.5537 0.00000
317 6.5771 0.00000
318 6.6189 0.00000
319 6.6557 0.00000
320 6.6662 0.00000
321 6.6905 0.00000
322 6.7548 0.00000
323 6.7741 0.00000
324 6.8083 0.00000
325 6.8411 0.00000
326 6.8730 0.00000
327 6.8832 0.00000
328 6.9049 0.00000
329 6.9320 0.00000
330 6.9495 0.00000
331 6.9698 0.00000
332 6.9972 0.00000
333 7.0074 0.00000
334 7.0302 0.00000
335 7.0453 0.00000
336 7.0703 0.00000
337 7.1141 0.00000
338 7.1207 0.00000
339 7.1553 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
19.186 26.773 -0.002 -0.000 -0.001 -0.003 -0.000 -0.002
26.773 37.364 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002
-0.002 -0.002 4.280 -0.000 0.000 7.981 -0.000 0.000
-0.000 -0.000 -0.000 4.279 -0.000 -0.000 7.981 -0.000
-0.001 -0.001 0.000 -0.000 4.279 0.000 -0.000 7.981
-0.003 -0.004 7.981 -0.000 0.000 14.895 -0.001 0.000
-0.000 -0.000 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.002 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.353 -7.075 0.205 0.025 0.074 -0.083 -0.011 -0.032
-7.075 3.880 -0.122 -0.017 -0.042 0.048 0.007 0.019
0.205 -0.122 5.979 0.058 -0.116 -1.969 -0.015 0.044
0.025 -0.017 0.058 6.437 0.020 -0.015 -2.145 -0.009
0.074 -0.042 -0.116 0.020 5.969 0.044 -0.009 -1.961
-0.083 0.048 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.011 0.007 -0.015 -2.145 -0.009 0.005 0.735 0.003
-0.032 0.019 0.044 -0.009 -1.961 -0.017 0.003 0.664
------------------------ 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 57510.99538 57537.88714-68961.64461 11.35141 295.63103 -178.16979
Hartree 67628.47546 67298.18514-56831.20900 30.60277 288.24536 -65.19921
E(xc) -2611.32231 -2609.41425 -2611.00388 0.83546 -0.12743 -0.41647
Local ************************117904.74971 -17.79825 -586.23007 201.50407
n-local -803.20300 -795.44535 -778.58554 -8.98564 -0.86950 -3.39711
augment 337.22664 331.12473 328.67832 -0.39948 0.30716 2.96389
Kinetic 10562.78669 10464.89841 10425.04620 -8.28039 3.64379 44.71836
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.2200284 -25.4226158 -40.3716162 7.3258766 0.6003376 2.0037362
in kB -10.9620981 -18.3104264 -29.0773189 5.2764013 0.4323881 1.4431742
external PRESSURE = -19.4499478 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
-----------------------------------------------------------------------------------------------
0.450E+01 0.107E+02 0.734E+02 -.411E+01 -.994E+01 -.734E+02 -.433E+00 -.678E+00 -.347E-02 0.321E-03 -.119E-03 -.134E-02
0.226E+01 0.770E+01 0.231E+03 -.239E+01 -.747E+01 -.231E+03 0.736E-01 -.274E+00 -.376E+00 0.533E-03 0.698E-06 -.734E-03
0.398E+02 0.557E+02 -.457E+03 -.396E+02 -.569E+02 0.457E+03 -.264E+00 0.115E+01 -.316E+00 0.240E-03 -.172E-03 0.370E-03
0.214E+01 -.920E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.330E+00 -.269E+01 0.137E+01 0.870E-04 -.302E-03 0.997E-03
0.166E+02 -.126E+01 -.751E+02 -.141E+02 0.205E+01 0.756E+02 -.275E+01 -.484E+00 -.113E+01 -.448E-03 -.461E-03 -.142E-02
0.818E+01 0.273E+00 0.375E+03 -.796E+01 -.106E+00 -.376E+03 -.197E+00 -.157E+00 0.191E+00 0.103E-03 -.282E-03 0.313E-03
-.111E+02 0.616E+01 -.217E+03 0.526E+01 -.343E+01 0.218E+03 0.579E+01 -.274E+01 -.113E+01 0.102E-02 -.119E-03 -.112E-02
0.130E+00 0.388E+00 0.750E+02 -.141E+00 -.445E+00 -.750E+02 -.359E-01 -.798E-01 0.857E-01 0.383E-03 0.238E-03 -.152E-02
-.324E+00 0.576E+01 0.228E+03 0.297E+00 -.538E+01 -.228E+03 0.544E-01 -.364E+00 -.290E+00 0.510E-03 -.107E-04 -.662E-03
0.248E+02 -.540E+02 -.447E+03 -.253E+02 0.546E+02 0.448E+03 0.403E+00 -.711E+00 -.130E+01 0.529E-03 0.352E-04 -.576E-04
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.240E+00 -.259E+01 0.153E+01 -.286E-03 0.892E-03 0.166E-03
0.119E+02 0.283E+01 -.101E+03 -.113E+02 -.306E+01 0.100E+03 -.416E+00 0.153E+00 0.484E+00 -.749E-04 0.210E-03 -.103E-02
0.664E+01 -.219E+01 0.374E+03 -.655E+01 0.218E+01 -.374E+03 -.904E-01 -.255E-01 0.258E+00 -.401E-04 0.344E-03 0.351E-03
0.238E+01 0.115E+02 -.273E+03 -.136E+01 -.117E+02 0.274E+03 -.112E+01 0.204E+00 -.515E+00 0.488E-03 0.364E-03 -.110E-02
-.369E+01 -.187E+01 0.808E+02 0.381E+01 0.135E+01 -.813E+02 -.521E-01 0.423E+00 0.245E+00 -.324E-03 -.141E-03 -.107E-02
-.640E+01 0.635E+01 0.227E+03 0.641E+01 -.603E+01 -.227E+03 0.681E-01 -.322E+00 0.174E+00 -.578E-03 0.815E-04 -.600E-03
-.440E+02 0.923E+02 -.484E+03 0.411E+02 -.882E+02 0.482E+03 0.288E+01 -.416E+01 0.206E+01 -.232E-03 0.245E-03 -.320E-03
-.575E+01 -.439E+01 0.511E+03 0.531E+01 0.721E+01 -.513E+03 0.451E+00 -.279E+01 0.152E+01 -.222E-03 -.207E-03 0.153E-02
0.162E+01 -.161E+02 -.662E+02 -.204E+01 0.174E+02 0.657E+02 0.251E+00 -.378E+00 0.167E+00 0.254E-03 -.196E-03 -.139E-02
-.124E+01 0.628E+00 0.381E+03 0.128E+01 -.682E+00 -.380E+03 -.123E-01 0.535E-01 -.447E+00 -.608E-04 -.237E-03 0.188E-04
-.675E+01 -.217E+02 -.225E+03 0.957E+01 0.217E+02 0.223E+03 -.286E+01 0.265E-02 0.138E+01 -.608E-03 -.266E-03 -.575E-03
-.306E+01 -.826E+01 0.747E+02 0.291E+01 0.732E+01 -.744E+02 0.112E+00 0.874E+00 -.222E+00 -.346E-03 0.154E-03 -.105E-02
0.215E-02 0.454E+01 0.233E+03 0.288E+00 -.433E+01 -.233E+03 -.293E+00 -.180E+00 0.186E+00 -.376E-03 -.107E-03 -.494E-03
-.212E+02 -.787E+02 -.458E+03 0.181E+02 0.801E+02 0.463E+03 0.308E+01 -.152E+01 -.527E+01 -.248E-03 -.268E-03 -.194E-04
-.651E+01 -.670E+01 0.512E+03 0.593E+01 0.949E+01 -.514E+03 0.585E+00 -.278E+01 0.154E+01 -.770E-05 0.193E-03 0.146E-02
-.410E+01 0.246E+01 -.103E+03 0.315E+01 -.398E+01 0.101E+03 0.131E+01 0.858E+00 0.233E+01 0.177E-03 0.252E-03 -.135E-02
-.263E+01 -.647E+01 0.386E+03 0.243E+01 0.607E+01 -.385E+03 0.212E+00 0.385E+00 -.206E+00 0.159E-03 0.398E-03 -.264E-03
-.265E+02 0.215E+02 -.281E+03 0.233E+02 -.212E+02 0.280E+03 0.321E+01 -.279E+00 0.891E+00 -.596E-03 0.277E-03 -.773E-03
-.315E+02 0.241E+02 -.542E+03 0.353E+02 -.238E+02 0.540E+03 -.378E+01 -.262E+00 0.276E+01 -.372E-03 -.402E-03 0.431E-03
0.185E+00 0.624E+02 -.567E+03 -.242E+01 -.617E+02 0.563E+03 0.223E+01 -.679E+00 0.317E+01 0.336E-03 -.111E-04 0.452E-03
0.338E+02 -.210E+02 -.553E+03 -.290E+02 0.205E+02 0.556E+03 -.451E+01 0.293E+00 -.363E+01 0.297E-04 -.574E-03 0.713E-03
0.761E+02 -.478E+02 0.903E+03 -.959E+02 0.409E+02 -.928E+03 0.198E+02 0.690E+01 0.254E+02 0.360E-03 -.144E-03 0.866E-03
0.521E+02 -.263E+02 -.115E+03 -.624E+02 0.384E+02 0.128E+03 0.102E+02 -.121E+02 -.129E+02 -.177E-03 0.481E-04 -.167E-02
0.108E+03 0.537E+01 0.458E+03 -.132E+03 -.710E+01 -.457E+03 0.240E+02 0.177E+01 -.448E+00 0.648E-03 -.381E-03 -.469E-03
0.770E+02 0.980E+02 -.345E+03 -.842E+02 -.108E+03 0.327E+03 0.722E+01 0.105E+02 0.186E+02 0.703E-03 -.545E-03 -.758E-03
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.147E+02 -.106E-03 -.103E-02 0.135E-02
-.628E+02 -.285E+02 0.697E+02 0.812E+02 0.380E+02 -.787E+02 -.184E+02 -.956E+01 0.896E+01 0.452E-03 -.385E-03 -.192E-02
-.858E+02 0.661E+01 0.448E+03 0.107E+03 -.918E+01 -.447E+03 -.212E+02 0.246E+01 -.258E+00 0.380E-03 -.287E-03 0.701E-04
0.945E+01 -.244E+02 -.633E+03 0.454E+00 0.115E+02 0.652E+03 -.993E+01 0.129E+02 -.183E+02 0.736E-03 -.445E-03 -.214E-03
0.168E+02 0.974E+02 0.708E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.415E+01 -.354E-03 -.495E-03 0.176E-02
0.606E+02 -.511E+01 -.945E+02 -.744E+02 0.186E+01 0.784E+02 0.134E+02 0.260E+01 0.174E+02 0.121E-02 -.335E-03 -.226E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.170E+01 -.212E+02 -.465E+01 0.118E-03 -.255E-03 0.901E-03
0.464E+02 -.755E+02 -.324E+03 -.521E+02 0.911E+02 0.341E+03 0.569E+01 -.156E+02 -.169E+02 0.272E-04 -.551E-03 -.167E-02
-.216E+02 0.972E+02 0.159E+03 0.284E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.903E+01 0.120E-02 0.327E-04 -.197E-02
0.767E+02 0.905E+02 -.858E+03 -.802E+02 -.740E+02 0.888E+03 0.355E+01 -.165E+02 -.305E+02 -.117E-03 0.597E-03 -.856E-05
-.255E+02 -.455E+02 0.303E+03 0.320E+02 0.586E+02 -.314E+03 -.652E+01 -.131E+02 0.106E+02 0.159E-04 -.995E-04 -.150E-02
-.671E+02 0.122E+03 -.927E+03 0.717E+02 -.129E+03 0.949E+03 -.456E+01 0.728E+01 -.223E+02 -.350E-03 0.391E-03 0.243E-03
0.893E+02 -.472E+02 0.892E+03 -.115E+03 0.427E+02 -.912E+03 0.262E+02 0.448E+01 0.202E+02 0.634E-03 -.490E-04 0.193E-02
0.730E+02 -.444E+02 -.680E+02 -.886E+02 0.535E+02 0.772E+02 0.154E+02 -.904E+01 -.950E+01 -.110E-03 -.200E-03 -.189E-02
0.103E+03 -.287E+00 0.456E+03 -.127E+03 -.118E+01 -.455E+03 0.240E+02 0.155E+01 -.631E+00 0.614E-03 0.251E-03 -.412E-03
-.777E+02 -.596E+00 -.422E+03 0.959E+02 -.137E+02 0.408E+03 -.183E+02 0.143E+02 0.136E+02 0.114E-02 0.627E-03 -.143E-02
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 -.370E-03 0.132E-02 0.130E-02
-.507E+02 -.413E+02 0.605E+02 0.653E+02 0.519E+02 -.715E+02 -.146E+02 -.105E+02 0.110E+02 0.474E-03 0.356E-03 -.188E-02
-.893E+02 0.380E+01 0.447E+03 0.111E+03 -.551E+01 -.447E+03 -.219E+02 0.165E+01 -.421E+00 0.397E-03 0.424E-03 0.196E-03
-.700E+02 0.769E+02 -.702E+03 0.904E+02 -.857E+02 0.719E+03 -.204E+02 0.878E+01 -.165E+02 0.700E-03 0.422E-03 -.702E-03
0.101E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.228E+01 0.233E+02 0.223E+01 -.510E-03 0.172E-03 0.165E-02
0.430E+02 0.255E+02 -.142E+03 -.536E+02 -.296E+02 0.124E+03 0.111E+02 0.438E+01 0.170E+02 0.103E-02 0.332E-03 -.198E-02
0.182E+02 -.984E+02 0.648E+03 -.199E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.403E+01 -.488E-03 0.618E-03 0.434E-03
0.585E+02 0.260E+01 -.403E+03 -.702E+02 -.350E+00 0.421E+03 0.118E+02 -.220E+01 -.174E+02 0.220E-03 0.428E-03 -.130E-02
-.356E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.944E+01 0.191E+02 -.132E+02 0.106E-02 0.506E-04 -.194E-02
-.409E+02 -.394E+02 0.345E+03 0.518E+02 0.498E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.148E-03 0.299E-04 -.138E-02
-.123E+03 -.796E+02 -.910E+03 0.135E+03 0.867E+02 0.932E+03 -.114E+02 -.701E+01 -.220E+02 -.564E-03 -.999E-03 0.787E-03
0.690E+02 -.474E+02 0.909E+03 -.904E+02 0.408E+02 -.934E+03 0.214E+02 0.662E+01 0.246E+02 -.281E-03 0.277E-03 0.155E-02
0.532E+02 -.189E+02 -.119E+03 -.662E+02 0.326E+02 0.134E+03 0.132E+02 -.138E+02 -.144E+02 0.217E-03 0.454E-04 -.199E-02
0.601E+02 0.410E+02 0.545E+03 -.763E+02 -.518E+02 -.557E+03 0.162E+02 0.109E+02 0.119E+02 -.699E-03 -.312E-03 -.854E-04
-.146E+02 0.113E+03 -.341E+03 0.454E+01 -.128E+03 0.322E+03 0.101E+02 0.150E+02 0.190E+02 -.400E-03 -.101E-03 -.919E-03
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 0.809E-04 -.274E-03 0.179E-02
-.779E+02 -.453E+02 0.116E+03 0.960E+02 0.567E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.519E-03 -.371E-03 -.182E-02
-.327E+02 0.437E+02 0.345E+03 0.398E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.567E-03 -.312E-03 -.451E-03
-.654E+02 -.106E+03 -.486E+03 0.744E+02 0.130E+03 0.480E+03 -.901E+01 -.241E+02 0.565E+01 -.956E-03 -.673E-03 -.220E-03
-.647E-01 0.700E+02 0.696E+03 0.483E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.683E-03 -.681E-03 0.594E-03
0.855E+01 0.622E+02 -.125E+03 -.127E+02 -.780E+02 0.111E+03 0.532E+01 0.155E+02 0.122E+02 -.117E-02 -.418E-03 -.121E-02
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.510E+01 -.472E-03 -.250E-03 0.131E-02
-.514E+01 -.146E+03 -.322E+03 -.205E+01 0.167E+03 0.336E+03 0.720E+01 -.211E+02 -.139E+02 -.169E-03 -.162E-03 -.148E-02
-.309E+02 0.590E+02 0.147E+03 0.361E+02 -.741E+02 -.135E+03 -.529E+01 0.152E+02 -.119E+02 -.134E-02 -.435E-04 -.102E-02
0.169E+02 0.216E+03 -.899E+03 -.230E+02 -.239E+03 0.914E+03 0.605E+01 0.228E+02 -.156E+02 0.812E-04 0.629E-03 -.314E-03
-.146E+02 -.617E+02 0.290E+03 0.180E+02 0.780E+02 -.299E+03 -.338E+01 -.163E+02 0.896E+01 0.277E-03 -.590E-04 -.127E-02
0.783E+02 0.124E+03 -.992E+03 -.904E+02 -.127E+03 0.102E+04 0.121E+02 0.325E+01 -.292E+02 0.315E-03 0.449E-03 0.486E-03
0.711E+02 -.474E+02 0.905E+03 -.933E+02 0.415E+02 -.929E+03 0.221E+02 0.591E+01 0.237E+02 -.265E-03 -.353E-03 0.268E-02
0.445E+02 -.577E+02 -.112E+03 -.557E+02 0.699E+02 0.127E+03 0.109E+02 -.122E+02 -.153E+02 0.144E-03 0.873E-04 -.190E-02
0.624E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.158E+02 0.121E+02 0.138E+02 -.393E-03 0.126E-03 -.732E-06
0.253E+01 0.398E+01 -.490E+03 -.293E+01 -.188E+02 0.480E+03 0.403E+00 0.149E+02 0.106E+02 -.791E-03 0.812E-04 -.825E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 0.142E-03 0.590E-03 0.181E-02
-.608E+02 -.365E+02 0.809E+02 0.759E+02 0.485E+02 -.939E+02 -.151E+02 -.119E+02 0.129E+02 -.573E-03 0.553E-03 -.178E-02
-.508E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.381E-03 0.306E-03 -.675E-03
-.105E+03 0.599E+02 -.646E+03 0.124E+03 -.677E+02 0.654E+03 -.183E+02 0.788E+01 -.784E+01 -.704E-03 0.524E-03 -.781E-03
0.444E+01 0.491E+02 0.702E+03 -.450E+01 -.641E+02 -.706E+03 0.160E+00 0.151E+02 0.361E+01 0.873E-03 0.713E-03 0.653E-04
0.479E+02 0.628E+02 -.182E+03 -.619E+02 -.761E+02 0.166E+03 0.131E+02 0.135E+02 0.174E+02 -.971E-03 0.518E-03 -.135E-02
0.122E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 0.579E-04 0.661E-03 0.121E-02
0.252E+02 0.162E+02 -.390E+03 -.352E+02 -.977E+01 0.402E+03 0.101E+02 -.648E+01 -.122E+02 -.351E-03 0.340E-03 -.160E-02
-.360E+02 0.229E+02 0.127E+03 0.457E+02 -.303E+02 -.113E+03 -.972E+01 0.738E+01 -.145E+02 -.124E-02 -.598E-05 -.113E-02
0.699E+02 -.112E+03 -.647E+03 -.884E+02 0.113E+03 0.627E+03 0.185E+02 -.616E+00 0.196E+02 0.410E-03 -.707E-03 0.315E-03
-.234E+02 -.526E+02 0.302E+03 0.291E+02 0.657E+02 -.313E+03 -.569E+01 -.131E+02 0.113E+02 0.826E-04 0.323E-03 -.109E-02
0.344E+02 -.133E+03 -.838E+03 -.543E+01 0.117E+03 0.834E+03 -.287E+02 0.162E+02 0.311E+01 0.226E-03 -.356E-03 0.104E-02
0.712E+02 0.946E+02 -.914E+03 -.797E+02 -.980E+02 0.926E+03 0.857E+01 0.340E+01 -.128E+02 0.279E-03 -.369E-03 0.118E-02
0.724E+01 -.155E+02 -.501E+03 -.278E+02 0.414E+02 0.493E+03 0.205E+02 -.258E+02 0.758E+01 0.101E-02 -.484E-03 -.579E-03
-.855E+02 -.171E+03 -.944E+03 0.115E+03 0.165E+03 0.969E+03 -.289E+02 0.574E+01 -.258E+02 -.479E-03 -.392E-03 -.376E-04
-.110E+03 0.653E+01 -.921E+03 0.132E+03 0.244E+02 0.932E+03 -.223E+02 -.309E+02 -.104E+02 -.371E-03 -.522E-03 0.132E-02
0.804E+02 -.148E+03 -.685E+03 -.929E+02 0.170E+03 0.658E+03 0.125E+02 -.222E+02 0.270E+02 -.210E-03 -.755E-04 0.221E-03
-.108E+03 0.102E+03 -.915E+03 0.103E+03 -.137E+03 0.930E+03 0.510E+01 0.350E+02 -.150E+02 -.115E-03 -.812E-03 0.860E-03
0.154E+03 -.132E+03 -.855E+03 -.185E+03 0.150E+03 0.838E+03 0.317E+02 -.175E+02 0.165E+02 -.387E-04 -.112E-02 0.106E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.165E-03 -.686E-03 0.880E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 -.971E-04 -.209E-03 0.215E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.344E-05 -.118E-04 0.279E-03
-.432E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.159E-03 0.231E-03 0.208E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.222E-04 0.116E-03 0.281E-03
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 0.522E-04 -.138E-03 0.232E-03
-.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.330E+00 -.759E-04 -.866E-04 0.390E-03
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 0.951E-04 0.138E-03 0.197E-03
-.290E+02 0.416E+02 -.288E+02 0.343E+02 -.451E+02 0.243E+02 -.535E+01 0.346E+01 0.452E+01 0.173E-03 -.807E-04 -.252E-03
0.455E+02 0.546E+02 -.941E+02 -.512E+02 -.592E+02 0.907E+02 0.573E+01 0.466E+01 0.342E+01 -.262E-04 0.132E-03 -.409E-04
0.499E+02 -.751E+02 -.145E+03 -.550E+02 0.816E+02 0.145E+03 0.517E+01 -.647E+01 0.546E+00 0.589E-04 -.990E-04 0.201E-04
-.256E+02 0.747E+02 -.160E+03 0.279E+02 -.824E+02 0.161E+03 -.230E+01 0.777E+01 -.342E+00 -.531E-04 0.783E-04 0.191E-03
0.252E+02 -.544E+01 -.197E+03 -.293E+02 0.301E+01 0.203E+03 0.417E+01 0.245E+01 -.654E+01 -.216E-03 -.219E-03 0.386E-03
-.772E+02 -.534E+02 -.157E+03 0.837E+02 0.589E+02 0.158E+03 -.632E+01 -.542E+01 -.842E+00 -.596E-05 -.183E-03 0.165E-03
-.998E+01 -.964E+01 -.197E+03 0.128E+02 0.913E+01 0.206E+03 -.263E+01 0.440E+00 -.811E+01 -.655E-04 -.172E-03 0.372E-04
0.441E+02 -.710E+02 -.206E+03 -.470E+02 0.759E+02 0.214E+03 0.258E+01 -.450E+01 -.726E+01 0.434E-05 -.181E-04 0.360E-03
-----------------------------------------------------------------------------------------------
-.919E+02 -.807E+02 0.505E+02 -.128E-12 0.102E-11 0.711E-12 0.919E+02 0.807E+02 -.504E+02 0.430E-03 -.414E-02 -.262E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.042375 0.032317 0.022287
3.58959 1.21708 7.20073 -0.065370 -0.051077 0.023111
2.95789 0.87568 14.28071 -0.065991 -0.027496 -0.054547
0.92656 3.88259 3.51145 -0.026796 -0.002075 0.084395
0.85831 3.73111 10.84176 -0.198024 0.311668 -0.644082
3.37277 3.62283 5.36114 0.017623 0.009576 0.070539
3.32958 3.41531 12.57944 -0.071547 -0.010497 0.162366
1.20356 6.15965 8.95365 -0.047198 -0.136332 0.104423
3.64701 6.09212 7.18926 0.027300 0.015585 0.111165
3.08453 5.82175 14.38928 -0.134005 -0.032586 -0.094039
1.05408 8.74028 3.43899 0.014129 0.001196 0.094296
0.80825 8.54511 10.86511 0.220551 -0.075188 -0.060598
3.45220 8.50379 5.35799 -0.002595 -0.043414 0.090863
3.31559 8.20224 12.61859 -0.098188 0.005536 0.070618
6.03615 1.69686 9.06506 0.068834 -0.094051 -0.230354
8.42030 0.97298 7.22532 0.074365 0.000155 -0.004616
7.90153 1.20412 14.46371 0.020382 -0.011260 -0.024712
5.76205 3.60490 3.48479 0.011991 0.021529 0.080604
5.79472 4.14746 10.80471 -0.170130 0.886521 -0.307104
8.20043 3.39586 5.38124 0.034033 -0.000904 0.097976
8.11437 3.44921 12.56088 -0.035816 -0.032109 -0.005494
6.10805 6.62384 9.02796 -0.047970 -0.067299 0.103334
8.48264 5.90085 7.15209 -0.004153 0.032255 0.087542
7.91985 6.41374 15.31410 -0.034501 -0.063247 -0.028771
5.83325 8.48218 3.46283 0.000095 0.015159 0.087713
5.69748 9.02149 10.85720 0.357043 -0.660086 0.500996
8.29882 8.29484 5.30974 0.011139 -0.015709 0.127558
8.13526 8.34230 12.77877 -0.015374 -0.022709 -0.013652
9.38958 3.78695 15.24259 0.010480 0.005803 0.071444
5.27222 2.16995 15.29184 -0.005908 0.102300 0.136794
5.92235 4.82942 16.88885 0.259601 -0.155187 -0.147807
0.64439 0.17696 2.42622 -0.011037 -0.009215 -0.033472
0.74100 0.30869 10.27768 -0.115429 0.014348 -0.084835
2.88448 2.37469 6.29324 -0.004572 0.040651 -0.019953
2.96810 1.84405 12.95594 0.001987 0.005130 -0.050955
1.45151 2.64674 2.52576 0.006211 0.007168 -0.042270
1.46876 2.72366 9.72716 -0.024159 -0.086189 -0.035302
4.02164 4.79926 6.28100 0.009749 -0.109771 -0.059472
3.44738 4.30754 13.94168 -0.025567 0.018589 0.000597
4.47974 3.03892 4.31776 0.055359 -0.021952 -0.050495
4.31661 3.68215 11.26569 -0.457928 -0.651613 1.229786
2.11706 4.27240 4.55941 -0.071101 0.018388 -0.054141
1.87612 3.96089 12.04957 0.014805 -0.016201 -0.005553
2.55190 0.71329 8.35220 0.040338 0.000884 -0.026012
1.46600 0.72219 14.92691 0.010940 -0.021093 -0.031153
0.08341 1.43866 7.87971 -0.020316 0.026374 -0.036437
8.73333 2.25636 15.42106 0.019751 0.054139 -0.004736
0.44175 5.09899 2.57529 0.004797 -0.002492 -0.019560
0.63773 5.16482 10.10864 -0.232706 0.110255 -0.333382
2.95125 7.26048 6.28911 -0.023194 0.083512 -0.068419
3.63783 6.71202 13.13537 -0.059357 0.015659 -0.070677
1.56248 7.45987 2.50371 0.002227 -0.013126 -0.034629
1.35048 7.61258 9.66019 -0.031337 0.088166 0.050208
4.05657 9.69745 6.29069 0.017416 -0.061632 -0.042154
3.63776 9.20893 13.85822 -0.017449 -0.032796 -0.009811
4.59099 7.91576 4.35308 0.061337 0.007956 -0.043790
4.23281 8.50859 11.33557 0.411396 0.253808 -0.536523
2.22236 9.13945 4.50719 -0.068400 0.020614 -0.056109
1.76443 8.44916 12.17925 0.058310 0.046717 0.032733
2.64685 5.65476 8.40204 0.025501 0.020177 -0.054506
0.22681 6.28753 7.66557 0.005625 0.043539 -0.053342
9.01925 5.27773 15.89459 0.084424 0.067315 -0.041721
5.38392 9.65427 2.45359 0.028405 -0.019226 -0.028973
5.55520 0.81078 10.34841 0.077798 -0.043700 0.247236
7.91224 1.92803 6.01403 -0.024647 0.063451 -0.027841
7.61228 1.95805 13.03069 -0.009155 0.015695 0.023930
6.28554 2.33641 2.54176 -0.007064 -0.006236 -0.034060
6.36658 3.19261 9.61539 0.055833 -0.044989 0.204518
8.51294 4.36385 6.64820 -0.007738 -0.108721 -0.088994
8.93145 4.18792 13.73030 -0.003564 0.035638 0.017514
9.44878 3.23774 4.36018 0.093852 -0.017178 -0.078066
9.16950 3.21020 11.41731 1.142849 -0.307025 -1.797501
6.92645 3.97821 4.56292 -0.072355 0.021488 -0.051854
6.82753 4.26102 12.05749 0.010134 0.004731 0.005582
7.34095 0.97883 8.43504 -0.105385 0.033588 0.070645
6.49153 1.02292 15.29664 -0.003205 -0.080355 -0.002442
4.89956 1.84076 7.92183 0.040639 0.016911 0.056776
3.83238 1.45562 15.53856 -0.014749 0.045941 0.007335
5.34721 4.79373 2.48188 0.013703 0.008780 -0.047676
5.67529 5.67096 10.26805 -0.192561 0.019358 -0.310840
7.99725 6.80777 5.89551 -0.019904 0.074706 -0.068619
8.02844 7.00197 13.75551 -0.001874 0.039599 0.013051
6.32564 7.19929 2.52386 0.009139 0.001226 -0.031384
6.26555 8.12359 9.63228 -0.019329 0.116013 -0.056901
8.61515 9.23336 6.60173 0.004880 -0.073392 -0.061330
8.59544 9.53631 13.92483 -0.044224 0.044330 0.020820
9.54610 8.16156 4.28925 0.094694 -0.005573 -0.074612
9.07397 8.10290 11.39116 -0.976289 0.241277 2.016305
7.02883 8.89158 4.49465 -0.086864 0.052595 -0.077540
6.70028 8.84953 12.16878 0.060396 -0.007076 0.051035
7.51065 6.08997 8.43386 -0.006120 -0.015392 -0.024469
6.49222 5.65815 15.56949 -0.037447 0.004588 0.084266
5.01577 6.66898 7.83504 -0.031697 0.015036 -0.079012
3.91059 6.00232 15.77269 0.278056 -0.371894 -0.596670
5.39341 3.36576 16.36828 0.048208 -0.002962 0.032085
5.28379 2.69673 13.72714 -0.061059 0.035965 0.011557
8.11993 7.63479 16.39228 0.084488 0.027362 0.040421
1.17291 3.57433 15.75008 0.009472 0.026551 -0.008892
1.54010 6.32573 14.59831 -0.008673 -0.024925 -0.042209
7.17834 4.40378 17.89640 -0.023314 -0.063303 -0.036316
4.91118 5.64318 17.92434 -0.094134 -0.034367 -0.296527
0.95210 1.12076 2.52247 -0.001252 -0.003903 0.005071
1.89314 2.93082 1.70904 0.006420 -0.012125 0.018614
0.88183 5.99330 2.57623 -0.001026 -0.008095 0.010507
1.99364 7.70856 1.66965 0.000740 -0.009677 0.034100
5.71907 0.84666 2.54068 0.000731 -0.013657 -0.012719
6.66177 2.60193 1.68657 0.001248 -0.006293 0.023458
5.72170 5.71592 2.54705 0.005147 -0.006897 0.007819
6.71525 7.45201 1.67072 0.007312 -0.012587 0.030460
5.96899 2.24773 13.18257 0.014228 0.016488 -0.006952
0.79183 0.16244 14.49272 -0.009003 0.012396 0.011994
7.50333 8.37999 16.30155 0.008199 0.073936 0.046413
1.43045 2.62865 15.77745 -0.002035 0.028540 -0.000500
1.06118 6.01554 15.39122 0.001411 0.017387 -0.039849
7.89368 5.05247 17.98022 0.148067 0.026884 -0.005977
5.22977 5.57928 18.83213 0.171717 -0.070883 0.390015
3.60734 6.49500 16.53081 -0.282346 0.394291 0.581034
-----------------------------------------------------------------------------------
total drift: 0.054079 -0.023088 0.081491
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.4796923762 eV
energy without entropy= -846.6271927510 energy(sigma->0) = -846.52885917
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.516 2.115
2 0.619 0.978 0.513 2.110
3 0.631 0.986 0.503 2.120
4 0.627 0.982 0.504 2.113
5 0.624 0.996 0.530 2.150
6 0.619 0.975 0.509 2.103
7 0.607 0.931 0.475 2.013
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.631 0.993 0.508 2.133
11 0.627 0.983 0.505 2.115
12 0.621 0.984 0.518 2.122
13 0.619 0.974 0.508 2.102
14 0.628 1.000 0.529 2.156
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.949 0.473 2.041
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.130
20 0.617 0.981 0.520 2.118
21 0.637 1.034 0.559 2.229
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.618 0.934 0.459 2.010
25 0.629 0.983 0.501 2.112
26 0.615 0.967 0.503 2.085
27 0.617 0.981 0.519 2.116
28 0.597 0.883 0.424 1.905
29 0.622 0.954 0.473 2.049
30 0.624 0.970 0.491 2.084
31 0.616 0.934 0.458 2.008
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.236
34 1.234 2.988 0.006 4.228
35 1.237 2.974 0.006 4.216
36 1.238 2.972 0.010 4.220
37 1.234 3.000 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.237 2.999 0.006 4.242
40 1.235 2.990 0.006 4.230
41 1.234 2.979 0.005 4.219
42 1.234 2.991 0.005 4.230
43 1.238 3.003 0.006 4.247
44 1.235 2.992 0.006 4.232
45 1.239 2.969 0.010 4.218
46 1.230 3.006 0.005 4.241
47 1.237 2.961 0.006 4.203
48 1.239 2.972 0.009 4.220
49 1.232 2.998 0.005 4.236
50 1.234 2.989 0.006 4.229
51 1.239 2.992 0.006 4.237
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.241
54 1.233 2.993 0.005 4.231
55 1.241 2.986 0.007 4.233
56 1.235 2.990 0.006 4.231
57 1.232 3.008 0.005 4.245
58 1.234 2.992 0.005 4.231
59 1.234 2.995 0.005 4.235
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.952 0.006 4.199
63 1.239 2.972 0.009 4.220
64 1.235 2.993 0.006 4.233
65 1.233 2.998 0.006 4.237
66 1.243 2.988 0.007 4.238
67 1.238 2.973 0.010 4.221
68 1.236 2.988 0.006 4.231
69 1.233 3.002 0.005 4.240
70 1.242 2.999 0.007 4.247
71 1.230 3.005 0.005 4.240
72 1.233 3.022 0.006 4.260
73 1.233 2.995 0.005 4.233
74 1.238 2.999 0.006 4.243
75 1.231 3.006 0.005 4.242
76 1.240 2.954 0.007 4.201
77 1.231 3.006 0.005 4.241
78 1.243 2.974 0.007 4.224
79 1.238 2.974 0.009 4.221
80 1.234 3.002 0.005 4.241
81 1.235 2.995 0.006 4.235
82 1.228 2.961 0.004 4.194
83 1.238 2.972 0.010 4.220
84 1.233 2.999 0.006 4.238
85 1.232 3.000 0.005 4.237
86 1.233 2.946 0.005 4.184
87 1.229 3.008 0.004 4.242
88 1.238 2.954 0.005 4.198
89 1.233 2.993 0.005 4.232
90 1.229 2.981 0.004 4.215
91 1.231 3.009 0.005 4.245
92 1.239 2.970 0.006 4.215
93 1.230 3.008 0.005 4.243
94 1.239 2.997 0.010 4.246
95 1.227 2.998 0.004 4.230
96 1.247 2.978 0.011 4.235
97 1.244 2.954 0.011 4.209
98 1.246 2.956 0.011 4.213
99 1.244 2.960 0.010 4.214
100 1.245 2.951 0.011 4.206
101 1.248 2.951 0.011 4.210
102 0.138 0.006 0.000 0.145
103 0.153 0.006 0.000 0.159
104 0.138 0.006 0.000 0.145
105 0.153 0.006 0.000 0.159
106 0.138 0.006 0.000 0.145
107 0.153 0.006 0.000 0.159
108 0.138 0.006 0.000 0.145
109 0.153 0.006 0.000 0.159
110 0.147 0.006 0.000 0.154
111 0.148 0.006 0.000 0.154
112 0.153 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.157 0.006 0.000 0.163
117 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 108.14 239.31 16.10 363.56
total amount of memory used by VASP MPI-rank0 426148. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12082. 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): 1100.168
User time (sec): 903.753
System time (sec): 196.415
Elapsed time (sec): 1100.682
Maximum memory used (kb): 945280.
Average memory used (kb): N/A
Minor page faults: 333155
Major page faults: 0
Voluntary context switches: 25046