iterations/neb0_image08_iter79_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 2025.07.02 03:14:19
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 0.302 0.089 0.609- 55 1.63 45 1.63 35 1.64 78 1.64
4 0.095 0.398 0.150- 48 1.61 71 1.62 42 1.63 36 1.67
5 0.088 0.383 0.463- 43 1.59 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 0.349 0.537- 39 1.63 43 1.64 35 1.65 41 1.67
8 0.124 0.632 0.382- 61 1.62 53 1.62 60 1.63 49 1.63
9 0.374 0.625 0.307- 93 1.62 38 1.62 50 1.63 60 1.63
10 0.314 0.597 0.613- 39 1.62 94 1.62 99 1.63 51 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 0.339 0.842 0.539- 51 1.61 57 1.61 59 1.63 55 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 0.810 0.125 0.618- 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 1.58 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 0.814 0.661 0.654- 92 1.64 97 1.65 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 0.834 0.857 0.546- 90 1.64 82 1.66 88 1.70 86 1.72
29 0.964 0.390 0.651- 98 1.62 70 1.63 62 1.67 47 1.68
30 0.540 0.224 0.653- 95 1.61 78 1.63 96 1.65 76 1.67
31 0.612 0.494 0.721- 95 1.64 92 1.65 100 1.66 101 1.66
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 0.304 0.188 0.552- 3 1.64 7 1.65
36 0.149 0.272 0.108- 103 0.97 4 1.67
37 0.151 0.280 0.415- 1 1.62 5 1.62
38 0.413 0.493 0.268- 9 1.62 6 1.63
39 0.351 0.441 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 1.67
42 0.217 0.438 0.195- 6 1.63 4 1.63
43 0.193 0.406 0.514- 5 1.59 7 1.64
44 0.262 0.073 0.357- 1 1.63 2 1.63
45 0.149 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 0.233 0.658- 17 1.65 29 1.68
48 0.045 0.523 0.110- 104 1.00 4 1.61
49 0.065 0.530 0.431- 5 1.63 8 1.63
50 0.303 0.745 0.268- 9 1.63 13 1.63
51 0.368 0.688 0.559- 14 1.61 10 1.64
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 0.944 0.592- 3 1.63 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 0.871 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 0.927 0.544 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 0.780 0.202 0.557- 21 1.64 17 1.64
67 0.645 0.240 0.108- 107 0.97 18 1.67
68 0.653 0.328 0.410- 15 1.63 19 1.63
69 0.874 0.448 0.284- 23 1.62 20 1.62
70 0.916 0.431 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 1.58 5 1.63
73 0.711 0.408 0.195- 20 1.62 18 1.63
74 0.701 0.438 0.515- 21 1.60 19 1.63
75 0.753 0.100 0.360- 15 1.62 16 1.62
76 0.665 0.106 0.653- 17 1.65 30 1.67
77 0.503 0.189 0.338- 15 1.62 2 1.62
78 0.391 0.152 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 0.823 0.720 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 0.880 0.980 0.595- 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 1.70
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 0.667 0.584 0.666- 24 1.64 31 1.65
93 0.515 0.684 0.334- 22 1.62 9 1.62
94 0.402 0.615 0.671- 117 0.97 10 1.62
95 0.556 0.345 0.699- 30 1.61 31 1.64
96 0.540 0.278 0.586- 110 0.98 30 1.65
97 0.837 0.786 0.700- 112 0.97 24 1.65
98 0.121 0.369 0.672- 113 0.98 29 1.62
99 0.156 0.649 0.622- 114 0.98 10 1.63
100 0.741 0.453 0.764- 115 0.97 31 1.66
101 0.504 0.574 0.765- 116 0.97 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 0.611 0.233 0.563- 96 0.98
111 0.079 0.016 0.619- 45 0.98
112 0.773 0.863 0.698- 97 0.97
113 0.148 0.272 0.674- 98 0.98
114 0.108 0.618 0.657- 99 0.98
115 0.815 0.520 0.767- 100 0.97
116 0.539 0.571 0.804- 101 0.97
117 0.368 0.662 0.705- 94 0.97
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
0.302373720 0.089338130 0.609149400
0.095087420 0.398446480 0.149884770
0.088083260 0.382900580 0.462775670
0.346126680 0.371788480 0.228837960
0.341533230 0.349148470 0.536985510
0.123513520 0.632127470 0.382182410
0.374270200 0.625197460 0.306870530
0.313813220 0.596794880 0.613069860
0.108174080 0.896961160 0.146791780
0.082945370 0.876932690 0.463772410
0.354278110 0.872692210 0.228703300
0.339203860 0.842344550 0.538527250
0.619453500 0.174138420 0.386938210
0.864124340 0.099851340 0.308409650
0.809601890 0.124709200 0.617857270
0.591324000 0.369948790 0.148746830
0.594677060 0.425628210 0.461194030
0.841559710 0.348496770 0.229695660
0.832681040 0.354292680 0.536199160
0.626832200 0.679764250 0.385354210
0.870521790 0.605568120 0.305283710
0.813712370 0.660675040 0.654082540
0.598630590 0.870474400 0.147809220
0.584697250 0.925820420 0.463434500
0.851657300 0.851248390 0.226644050
0.834437060 0.856787220 0.545562020
0.963645910 0.390403040 0.650798340
0.539589640 0.223775250 0.653242960
0.611845790 0.494261890 0.721275060
0.066130040 0.018159820 0.103561910
0.076044610 0.031678540 0.438698210
0.296016230 0.243699780 0.268624250
0.304078400 0.187565230 0.552127870
0.148959930 0.271619060 0.107811100
0.150729670 0.279512670 0.415199250
0.412716250 0.492519190 0.268101670
0.350938650 0.441023090 0.594924070
0.459728000 0.311865900 0.184301580
0.442987220 0.377876510 0.480870870
0.217261260 0.438449830 0.194616580
0.192647940 0.405675280 0.514220720
0.261885800 0.073200270 0.356510000
0.149463030 0.073518840 0.636872400
0.008559350 0.147641230 0.336342060
0.895986540 0.233150520 0.658474530
0.045334420 0.523278400 0.109925120
0.065445830 0.530034350 0.431482710
0.302869110 0.745098970 0.268447790
0.368432730 0.687536320 0.558915560
0.160348100 0.765560370 0.106869640
0.138591090 0.781232660 0.412340780
0.416300640 0.995190500 0.268515350
0.373148110 0.944109260 0.591923970
0.471145720 0.812345780 0.185809180
0.434386930 0.873184210 0.483853580
0.228066920 0.937925540 0.192387240
0.180682120 0.870806820 0.520013170
0.271629630 0.580313010 0.358637480
0.023275980 0.645250800 0.327201400
0.927399550 0.544465550 0.678241490
0.552519190 0.990758500 0.104730600
0.570096510 0.083205720 0.441717140
0.811984560 0.197861670 0.256706140
0.779734750 0.202300930 0.556784430
0.645046160 0.239771430 0.108493720
0.653363360 0.327638500 0.410428400
0.873631380 0.447835650 0.283775420
0.915794900 0.430801970 0.586196390
0.969670490 0.332269280 0.186112200
0.941009910 0.329442710 0.487342570
0.710819450 0.408258950 0.194766300
0.700772580 0.437686290 0.514588510
0.753356380 0.100451130 0.360046030
0.664531180 0.105741120 0.653240880
0.502812360 0.188906410 0.338139770
0.390627070 0.152245450 0.662938540
0.548751600 0.491951550 0.105937890
0.582420420 0.581976160 0.438287040
0.820709270 0.698640310 0.251647190
0.823467280 0.719991860 0.587448930
0.649162050 0.738819110 0.107729870
0.642995080 0.833674090 0.411149580
0.884119760 0.947563390 0.281791850
0.880342950 0.979687680 0.594829620
0.979658240 0.837571410 0.183084820
0.931205900 0.831550840 0.486226350
0.721326350 0.912488240 0.191851980
0.687681940 0.908360950 0.519397110
0.770772090 0.624976230 0.359995680
0.667275550 0.583708460 0.665840970
0.514737690 0.684396840 0.334435130
0.401985990 0.615403780 0.671344960
0.555571070 0.345203650 0.699286850
0.540077240 0.278337160 0.586412080
0.837256660 0.786069520 0.700073680
0.120549930 0.369115410 0.672355630
0.155990290 0.648862570 0.622303590
0.741233320 0.453067110 0.763989280
0.503882530 0.574263660 0.765094460
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
0.611135870 0.233213780 0.563233330
0.079488440 0.016359570 0.618672680
0.773475870 0.862666030 0.697610990
0.147743610 0.272331690 0.673682110
0.107664640 0.618312330 0.656520390
0.814559270 0.520124480 0.766601740
0.538910200 0.570930810 0.803991400
0.368467210 0.662290050 0.705265660
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
0.30237372 0.08933813 0.60914940
0.09508742 0.39844648 0.14988477
0.08808326 0.38290058 0.46277567
0.34612668 0.37178848 0.22883796
0.34153323 0.34914847 0.53698551
0.12351352 0.63212747 0.38218241
0.37427020 0.62519746 0.30687053
0.31381322 0.59679488 0.61306986
0.10817408 0.89696116 0.14679178
0.08294537 0.87693269 0.46377241
0.35427811 0.87269221 0.22870330
0.33920386 0.84234455 0.53852725
0.61945350 0.17413842 0.38693821
0.86412434 0.09985134 0.30840965
0.80960189 0.12470920 0.61785727
0.59132400 0.36994879 0.14874683
0.59467706 0.42562821 0.46119403
0.84155971 0.34849677 0.22969566
0.83268104 0.35429268 0.53619916
0.62683220 0.67976425 0.38535421
0.87052179 0.60556812 0.30528371
0.81371237 0.66067504 0.65408254
0.59863059 0.87047440 0.14780922
0.58469725 0.92582042 0.46343450
0.85165730 0.85124839 0.22664405
0.83443706 0.85678722 0.54556202
0.96364591 0.39040304 0.65079834
0.53958964 0.22377525 0.65324296
0.61184579 0.49426189 0.72127506
0.06613004 0.01815982 0.10356191
0.07604461 0.03167854 0.43869821
0.29601623 0.24369978 0.26862425
0.30407840 0.18756523 0.55212787
0.14895993 0.27161906 0.10781110
0.15072967 0.27951267 0.41519925
0.41271625 0.49251919 0.26810167
0.35093865 0.44102309 0.59492407
0.45972800 0.31186590 0.18430158
0.44298722 0.37787651 0.48087087
0.21726126 0.43844983 0.19461658
0.19264794 0.40567528 0.51422072
0.26188580 0.07320027 0.35651000
0.14946303 0.07351884 0.63687240
0.00855935 0.14764123 0.33634206
0.89598654 0.23315052 0.65847453
0.04533442 0.52327840 0.10992512
0.06544583 0.53003435 0.43148271
0.30286911 0.74509897 0.26844779
0.36843273 0.68753632 0.55891556
0.16034810 0.76556037 0.10686964
0.13859109 0.78123266 0.41234078
0.41630064 0.99519050 0.26851535
0.37314811 0.94410926 0.59192397
0.47114572 0.81234578 0.18580918
0.43438693 0.87318421 0.48385358
0.22806692 0.93792554 0.19238724
0.18068212 0.87080682 0.52001317
0.27162963 0.58031301 0.35863748
0.02327598 0.64525080 0.32720140
0.92739955 0.54446555 0.67824149
0.55251919 0.99075850 0.10473060
0.57009651 0.08320572 0.44171714
0.81198456 0.19786167 0.25670614
0.77973475 0.20230093 0.55678443
0.64504616 0.23977143 0.10849372
0.65336336 0.32763850 0.41042840
0.87363138 0.44783565 0.28377542
0.91579490 0.43080197 0.58619639
0.96967049 0.33226928 0.18611220
0.94100991 0.32944271 0.48734257
0.71081945 0.40825895 0.19476630
0.70077258 0.43768629 0.51458851
0.75335638 0.10045113 0.36004603
0.66453118 0.10574112 0.65324088
0.50281236 0.18890641 0.33813977
0.39062707 0.15224545 0.66293854
0.54875160 0.49195155 0.10593789
0.58242042 0.58197616 0.43828704
0.82070927 0.69864031 0.25164719
0.82346728 0.71999186 0.58744893
0.64916205 0.73881911 0.10772987
0.64299508 0.83367409 0.41114958
0.88411976 0.94756339 0.28179185
0.88034295 0.97968768 0.59482962
0.97965824 0.83757141 0.18308482
0.93120590 0.83155084 0.48622635
0.72132635 0.91248824 0.19185198
0.68768194 0.90836095 0.51939711
0.77077209 0.62497623 0.35999568
0.66727555 0.58370846 0.66584097
0.51473769 0.68439684 0.33443513
0.40198599 0.61540378 0.67134496
0.55557107 0.34520365 0.69928685
0.54007724 0.27833716 0.58641208
0.83725666 0.78606952 0.70007368
0.12054993 0.36911541 0.67235563
0.15599029 0.64886257 0.62230359
0.74123332 0.45306711 0.76398928
0.50388253 0.57426366 0.76509446
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
0.61113587 0.23321378 0.56323333
0.07948844 0.01635957 0.61867268
0.77347587 0.86266603 0.69761099
0.14774361 0.27233169 0.67368211
0.10766464 0.61831233 0.65652039
0.81455927 0.52012448 0.76660174
0.53891020 0.57093081 0.80399140
0.36846721 0.66229005 0.70526566
position of ions in cartesian coordinates (Angst):
1.19570806 1.27653525 9.04833884
3.58958688 1.21708077 7.20073219
2.94642629 0.87053933 14.27095722
0.92656225 3.88259000 3.51145243
0.85831147 3.73110578 10.84176031
3.37276913 3.62282592 5.36114250
3.32800908 3.40221442 12.58032469
1.20355526 6.15965235 8.95364720
3.64700860 6.09212411 7.18926458
3.05789644 5.81536029 14.36280450
1.05408285 8.74027657 3.43899085
0.80824623 8.54511275 10.86511161
3.45219927 8.50379216 5.35798773
3.30531096 8.20807485 12.61644408
6.03615313 1.69686049 9.06506456
8.42030409 0.97298341 7.22532259
7.88901989 1.21520635 14.47496241
5.76205028 3.60489939 3.48479313
5.79472357 4.14745748 10.80470615
8.20042711 3.39586405 5.38123642
8.11391051 3.45234125 12.56190234
6.10805354 6.62384038 9.02795512
8.48264289 5.90084954 7.15208907
7.92907372 6.43782901 15.32363644
5.83324803 8.48218111 3.46282711
5.69747711 9.02149044 10.85719517
8.29882126 8.29483671 5.30974428
8.13102173 8.34880884 12.78125242
9.39007411 3.80421215 15.24669525
5.25793412 2.18053764 15.30396703
5.96202117 4.81624602 16.89780130
0.64439227 0.17695510 2.42621529
0.74100301 0.30868583 10.27768128
2.88447687 2.37468864 6.29324297
2.96303723 1.82769562 12.93507506
1.45151323 2.64674304 2.52576395
1.46875814 2.72366090 9.72715517
4.02163921 4.79926459 6.28100013
3.41965851 4.29747012 13.93769074
4.47973674 3.03892113 4.31775844
4.31660923 3.68214963 11.26568886
2.11706324 4.27239545 4.55941496
1.87722317 3.95302974 12.04699848
2.55189904 0.71328685 8.35220220
1.45641559 0.71639110 14.92044279
0.08340505 1.43866339 7.87971415
8.73077956 2.27189328 15.42653058
0.44175310 5.09899218 2.57529054
0.63772511 5.16482432 10.10863886
2.95125353 7.26048280 6.28910892
3.59012642 6.69957391 13.09409489
1.56248320 7.45986522 2.50370773
1.35047593 7.61258103 9.66018784
4.05656665 9.69745469 6.29069169
3.63607459 9.19970274 13.86740535
4.59099466 7.91575723 4.35307801
4.23280525 8.50858636 11.33556684
2.22235705 9.13944660 4.50718669
1.76062440 8.48542031 12.18270214
2.64684604 5.65475567 8.40204412
0.22680860 6.28753028 7.66556969
9.03687798 5.30544655 15.88962459
5.38392379 9.65426787 2.45359498
5.55520282 0.81078316 10.34840781
7.91223739 1.92802743 6.01402930
7.59798492 1.97128500 13.04416746
6.28553620 2.33640954 2.54175615
6.36658166 3.19261439 9.61538522
8.51294373 4.36385388 6.64819973
8.92379856 4.19787225 13.73322144
9.44877955 3.23773819 4.36017707
9.16950169 3.21019519 11.41730578
6.92645218 3.97820585 4.56292255
6.82855227 4.26495527 12.05561494
7.34094564 0.97882796 8.43504318
6.47540447 1.03037531 15.30391830
4.89956454 1.84076451 7.92183033
3.80639517 1.48352838 15.53111197
5.34721119 4.79373333 2.48187899
5.67529095 5.67096194 10.26804852
7.99725375 6.80777475 5.89550984
8.02412869 7.01583108 13.76256555
6.32564275 7.19928983 2.52386092
6.26554982 8.12358711 9.63228079
8.61514586 9.23336089 6.60172929
8.57834341 9.54639025 13.93547799
9.54610338 8.16156384 4.28925258
9.07396828 8.10289748 11.39115534
7.02883478 8.89157741 4.49464679
6.70099288 8.85135977 12.16826929
7.51064989 6.08996838 8.43386359
6.50214649 5.68784202 15.59910918
5.01576877 6.66898182 7.83503921
3.91708012 5.99669136 15.72805489
5.41366229 3.36377483 16.38266855
5.26268545 2.71220635 13.73827456
8.15849682 7.65971295 16.40110215
1.17467709 3.59677867 15.75173255
1.52001930 6.32272452 14.57912937
7.22281466 4.41483090 17.89849638
4.90999261 5.59580887 17.92438818
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
5.95510348 2.27250970 13.19525022
0.77456080 0.15941289 14.49406557
7.53699639 8.40609385 16.34340704
1.43966101 2.65368713 15.78280889
1.04911870 6.02503320 15.38074961
7.93732619 5.06825937 17.95970025
5.25131344 5.56333251 18.83565324
3.59046240 6.45356618 16.52273820
--------------------------------------------------------------------------------------------------------
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 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. kBytes
fftplans : 26030. kBytes
grid : 58576. kBytes
one-center: 359. kBytes
wavefun : 299101. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 31 NGY = 31 NGZ = 77
(NGX = 96 NGY = 96 NGZ =240)
gives a total of 73997 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 560.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 1355 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.136
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 2892
total energy-change (2. order) : 0.4236717E+04 (-0.2386324E+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 = 46083.97100263
-Hartree energ DENC = -76190.05514230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96096552
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = -0.00800302
eigenvalues EBANDS = -1930.21202963
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4236.71670960 eV
energy without entropy = 4236.72471262 energy(sigma->0) = 4236.71937727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.4666712E+04 (-0.4568154E+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 = 46083.97100263
-Hartree energ DENC = -76190.05514230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96096552
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.01176144
eigenvalues EBANDS = -6596.94414918
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.99564550 eV
energy without entropy = -430.00740694 energy(sigma->0) = -429.99956598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.5129992E+03 (-0.5108502E+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 = 46083.97100263
-Hartree energ DENC = -76190.05514230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96096552
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18471164
eigenvalues EBANDS = -7110.11627559
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -942.99482170 eV
energy without entropy = -943.17953334 energy(sigma->0) = -943.05639224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) :-0.1217360E+02 (-0.1212879E+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 = 46083.97100263
-Hartree energ DENC = -76190.05514230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96096552
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18826207
eigenvalues EBANDS = -7122.29342487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.16842055 eV
energy without entropy = -955.35668262 energy(sigma->0) = -955.23117458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3201
total energy-change (2. order) :-0.3990108E+00 (-0.3984761E+00)
number of electron 560.0000424 magnetization
augmentation part 51.8843408 magnetization
Broyden mixing:
rms(total) = 0.81247E+01 rms(broyden)= 0.81191E+01
rms(prec ) = 0.84373E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -76190.05514230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1716.96096552
PAW double counting = 27024.44560936 -26605.10286395
entropy T*S EENTRO = 0.18804128
eigenvalues EBANDS = -7122.69221493
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.56743140 eV
energy without entropy = -955.75547268 energy(sigma->0) = -955.63011183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) : 0.1079927E+03 (-0.4715638E+02)
number of electron 560.0000355 magnetization
augmentation part 42.2462474 magnetization
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37602E+01
rms(prec ) = 0.37961E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1336
1.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -77515.24149889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1799.80621585
PAW double counting = 45897.33760824 -45500.70512557
entropy T*S EENTRO = 0.06326352
eigenvalues EBANDS = -5749.52335936
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.57472259 eV
energy without entropy = -847.63798611 energy(sigma->0) = -847.59581043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) : 0.5711594E+00 (-0.1485107E+01)
number of electron 560.0000354 magnetization
augmentation part 41.5596599 magnetization
Broyden mixing:
rms(total) = 0.14771E+01 rms(broyden)= 0.14769E+01
rms(prec ) = 0.15066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
1.2852 1.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -77733.49938381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1810.96013681
PAW double counting = 65503.02965070 -65106.07623021
entropy T*S EENTRO = 0.09379195
eigenvalues EBANDS = -5542.19970224
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.00356318 eV
energy without entropy = -847.09735513 energy(sigma->0) = -847.03482716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3183
total energy-change (2. order) : 0.3358206E+00 (-0.1580078E+00)
number of electron 560.0000357 magnetization
augmentation part 41.7821368 magnetization
Broyden mixing:
rms(total) = 0.60049E+00 rms(broyden)= 0.60042E+00
rms(prec ) = 0.61961E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5024
1.0787 1.0787 2.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -77846.42953177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1814.99489756
PAW double counting = 75862.05100042 -75465.11879843
entropy T*S EENTRO = 0.04772476
eigenvalues EBANDS = -5432.90120875
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.66774259 eV
energy without entropy = -846.71546735 energy(sigma->0) = -846.68365084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3291
total energy-change (2. order) : 0.9848617E-01 (-0.7459456E-01)
number of electron 560.0000355 magnetization
augmentation part 41.7001832 magnetization
Broyden mixing:
rms(total) = 0.15195E+00 rms(broyden)= 0.15162E+00
rms(prec ) = 0.17110E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3869
2.4577 1.1223 1.1223 0.8453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -77969.02702927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1820.27874102
PAW double counting = 82858.01289592 -82461.65144259
entropy T*S EENTRO = 0.10161353
eigenvalues EBANDS = -5314.97220864
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.56925641 eV
energy without entropy = -846.67086994 energy(sigma->0) = -846.60312759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3669
total energy-change (2. order) : 0.1439500E-01 (-0.3198007E-01)
number of electron 560.0000357 magnetization
augmentation part 41.6771600 magnetization
Broyden mixing:
rms(total) = 0.16816E+00 rms(broyden)= 0.16735E+00
rms(prec ) = 0.19630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
2.5282 1.1361 1.1361 0.6325 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -77989.91073311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.07960355
PAW double counting = 83069.75826791 -82673.39320827
entropy T*S EENTRO = 0.12913878
eigenvalues EBANDS = -5294.90610390
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.55486142 eV
energy without entropy = -846.68400020 energy(sigma->0) = -846.59790768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3615
total energy-change (2. order) : 0.1765618E-01 (-0.2419185E-01)
number of electron 560.0000356 magnetization
augmentation part 41.6768979 magnetization
Broyden mixing:
rms(total) = 0.10070E+00 rms(broyden)= 0.99845E-01
rms(prec ) = 0.12141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.5380 1.2458 1.0914 0.7543 0.7543 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78003.67541802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.31326674
PAW double counting = 83203.98982115 -82807.61486417
entropy T*S EENTRO = 0.12119209
eigenvalues EBANDS = -5281.35937665
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.53720523 eV
energy without entropy = -846.65839733 energy(sigma->0) = -846.57760260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.1217796E-01 (-0.8495266E-02)
number of electron 560.0000354 magnetization
augmentation part 41.6704359 magnetization
Broyden mixing:
rms(total) = 0.84783E-01 rms(broyden)= 0.84408E-01
rms(prec ) = 0.98419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0807
2.5560 1.4661 1.0404 0.9048 0.9048 0.3463 0.3463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78011.96106619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.42337957
PAW double counting = 83048.84594218 -82652.43537347
entropy T*S EENTRO = 0.13586195
eigenvalues EBANDS = -5273.22194494
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52502727 eV
energy without entropy = -846.66088923 energy(sigma->0) = -846.57031459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3300
total energy-change (2. order) : 0.1058115E-01 (-0.2060990E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6688969 magnetization
Broyden mixing:
rms(total) = 0.53454E-01 rms(broyden)= 0.53166E-01
rms(prec ) = 0.65095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0315
2.5430 1.6045 0.9867 0.8494 0.7896 0.7896 0.3447 0.3447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78022.26722958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.54687449
PAW double counting = 82847.00704786 -82450.54524551
entropy T*S EENTRO = 0.13838364
eigenvalues EBANDS = -5263.08245065
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51444613 eV
energy without entropy = -846.65282977 energy(sigma->0) = -846.56057401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3444
total energy-change (2. order) : 0.2616546E-02 (-0.2935298E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6684005 magnetization
Broyden mixing:
rms(total) = 0.38854E-01 rms(broyden)= 0.38639E-01
rms(prec ) = 0.48405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0499
2.5610 1.9593 1.0385 1.0385 0.9982 0.5853 0.5853 0.3416 0.3416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78029.64391066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.58038187
PAW double counting = 82734.18857233 -82337.70044580
entropy T*S EENTRO = 0.14265463
eigenvalues EBANDS = -5255.76725557
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51182958 eV
energy without entropy = -846.65448421 energy(sigma->0) = -846.55938112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3282
total energy-change (2. order) : 0.3611480E-02 (-0.1232551E-02)
number of electron 560.0000355 magnetization
augmentation part 41.6716802 magnetization
Broyden mixing:
rms(total) = 0.22111E-01 rms(broyden)= 0.22017E-01
rms(prec ) = 0.32356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.5502 2.5502 1.0562 1.0562 0.8750 0.8750 0.5369 0.5369 0.3361 0.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78042.25943649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.66510769
PAW double counting = 82551.47224699 -82154.93327503
entropy T*S EENTRO = 0.14499747
eigenvalues EBANDS = -5243.28603236
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50821810 eV
energy without entropy = -846.65321557 energy(sigma->0) = -846.55655059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3390
total energy-change (2. order) :-0.4757589E-04 (-0.8084274E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6712339 magnetization
Broyden mixing:
rms(total) = 0.33620E-01 rms(broyden)= 0.33415E-01
rms(prec ) = 0.45437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.5161 2.4978 1.0968 1.0968 1.0412 1.0412 0.6131 0.6131 0.3549 0.3549
0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78053.23052573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.73448515
PAW double counting = 82419.68679514 -82023.11605861
entropy T*S EENTRO = 0.14792795
eigenvalues EBANDS = -5232.41906319
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50826568 eV
energy without entropy = -846.65619362 energy(sigma->0) = -846.55757499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3147
total energy-change (2. order) : 0.5878660E-03 (-0.6188113E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6705366 magnetization
Broyden mixing:
rms(total) = 0.15218E-01 rms(broyden)= 0.14917E-01
rms(prec ) = 0.22121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
2.7676 2.5151 1.1112 1.1112 1.1263 1.1263 0.7402 0.5931 0.5931 0.3493
0.3493 0.3170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78060.16213895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.76440737
PAW double counting = 82438.75989220 -82042.18770857
entropy T*S EENTRO = 0.14787976
eigenvalues EBANDS = -5225.51818324
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50767781 eV
energy without entropy = -846.65555757 energy(sigma->0) = -846.55697106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3039
total energy-change (2. order) :-0.1541147E-02 (-0.2830861E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6703131 magnetization
Broyden mixing:
rms(total) = 0.93108E-02 rms(broyden)= 0.92489E-02
rms(prec ) = 0.14498E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
3.1710 2.5807 1.1719 1.1719 1.3671 1.2091 0.7871 0.7871 0.6041 0.6041
0.3460 0.3460 0.3129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78068.61962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.80556961
PAW double counting = 82427.05365015 -82030.47068731
entropy T*S EENTRO = 0.14868515
eigenvalues EBANDS = -5217.11498517
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.50921896 eV
energy without entropy = -846.65790410 energy(sigma->0) = -846.55878067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.4137883E-02 (-0.2085359E-03)
number of electron 560.0000355 magnetization
augmentation part 41.6703579 magnetization
Broyden mixing:
rms(total) = 0.70894E-02 rms(broyden)= 0.70640E-02
rms(prec ) = 0.99475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
3.5145 2.6185 1.9792 1.1281 1.1160 1.1160 0.9551 0.9551 0.6878 0.6025
0.6025 0.3463 0.3463 0.3139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78080.19057858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.83854976
PAW double counting = 82429.17505495 -82032.58318164
entropy T*S EENTRO = 0.15026652
eigenvalues EBANDS = -5205.59164148
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51335684 eV
energy without entropy = -846.66362336 energy(sigma->0) = -846.56344568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3093
total energy-change (2. order) :-0.2936650E-02 (-0.9804117E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6698687 magnetization
Broyden mixing:
rms(total) = 0.48810E-02 rms(broyden)= 0.48641E-02
rms(prec ) = 0.62879E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2223
4.2882 2.6507 2.4327 1.1110 1.1110 1.0798 1.0798 1.0549 0.6185 0.6185
0.6412 0.6412 0.3464 0.3464 0.3137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78085.38016515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.84973162
PAW double counting = 82456.39083741 -82059.80305078
entropy T*S EENTRO = 0.15051259
eigenvalues EBANDS = -5200.41233280
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51629349 eV
energy without entropy = -846.66680608 energy(sigma->0) = -846.56646435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3084
total energy-change (2. order) :-0.2186762E-02 (-0.2466255E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6697392 magnetization
Broyden mixing:
rms(total) = 0.41628E-02 rms(broyden)= 0.41527E-02
rms(prec ) = 0.50154E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
5.1199 2.6533 2.3767 1.3607 1.1197 1.1197 1.0063 1.0063 0.7820 0.7820
0.6011 0.6011 0.6029 0.3464 0.3464 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78089.00745760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85547241
PAW double counting = 82480.60537237 -82084.02087658
entropy T*S EENTRO = 0.15062000
eigenvalues EBANDS = -5196.78978448
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51848025 eV
energy without entropy = -846.66910025 energy(sigma->0) = -846.56868692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3066
total energy-change (2. order) :-0.9154246E-03 (-0.1224287E-04)
number of electron 560.0000355 magnetization
augmentation part 41.6695841 magnetization
Broyden mixing:
rms(total) = 0.22150E-02 rms(broyden)= 0.22074E-02
rms(prec ) = 0.28356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
5.7036 2.7243 2.4257 1.4996 1.1928 1.0289 1.0289 0.9299 0.9299 1.0063
0.7986 0.6063 0.6063 0.5386 0.3464 0.3464 0.3138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78090.50235505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85824763
PAW double counting = 82478.74468717 -82082.16034683
entropy T*S EENTRO = 0.15076455
eigenvalues EBANDS = -5195.29856676
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.51939568 eV
energy without entropy = -846.67016023 energy(sigma->0) = -846.56965053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2643
total energy-change (2. order) :-0.6880801E-03 (-0.6462107E-05)
number of electron 560.0000355 magnetization
augmentation part 41.6694079 magnetization
Broyden mixing:
rms(total) = 0.16301E-02 rms(broyden)= 0.16186E-02
rms(prec ) = 0.20559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
6.3575 3.0161 2.5394 1.8428 1.3442 1.3442 0.9074 0.9074 0.9700 0.9700
0.7534 0.7534 0.6055 0.6055 0.3464 0.3464 0.3138 0.5454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.20738613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85802362
PAW double counting = 82481.26671650 -82084.68362952
entropy T*S EENTRO = 0.15046461
eigenvalues EBANDS = -5194.59244646
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52008376 eV
energy without entropy = -846.67054836 energy(sigma->0) = -846.57023863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.5413000E-03 (-0.3960203E-05)
number of electron 560.0000355 magnetization
augmentation part 41.6694916 magnetization
Broyden mixing:
rms(total) = 0.10627E-02 rms(broyden)= 0.10612E-02
rms(prec ) = 0.12606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
6.8626 3.0985 2.5599 2.2795 1.1865 1.1865 1.1550 1.0103 1.0103 0.8857
0.8088 0.8088 0.7801 0.6063 0.6063 0.3464 0.3464 0.3138 0.5328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.73794719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85683242
PAW double counting = 82483.67496100 -82087.09262863
entropy T*S EENTRO = 0.15033753
eigenvalues EBANDS = -5194.06035380
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52062506 eV
energy without entropy = -846.67096259 energy(sigma->0) = -846.57073757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1396132E-03 (-0.1390491E-05)
number of electron 560.0000355 magnetization
augmentation part 41.6694477 magnetization
Broyden mixing:
rms(total) = 0.60267E-03 rms(broyden)= 0.60070E-03
rms(prec ) = 0.72043E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4022
7.1783 3.2956 2.5790 2.2138 1.3570 1.3570 1.1183 1.1183 1.0149 0.8779
0.8779 0.8125 0.7499 0.7499 0.6064 0.6064 0.3464 0.3464 0.3138 0.5244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.86190112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85690323
PAW double counting = 82481.16427435 -82084.58184719
entropy T*S EENTRO = 0.15036117
eigenvalues EBANDS = -5193.93672872
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52076467 eV
energy without entropy = -846.67112584 energy(sigma->0) = -846.57088506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.8635253E-04 (-0.5863542E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6695051 magnetization
Broyden mixing:
rms(total) = 0.37734E-03 rms(broyden)= 0.37660E-03
rms(prec ) = 0.45573E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
7.6256 3.2995 2.5379 2.5379 1.9326 1.5028 0.9820 0.9820 1.0293 1.0060
1.0060 0.7971 0.7971 0.7978 0.7978 0.6063 0.6063 0.3464 0.3464 0.3138
0.5282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.89328666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85638763
PAW double counting = 82480.42638644 -82083.84387330
entropy T*S EENTRO = 0.15033093
eigenvalues EBANDS = -5193.90496968
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52085102 eV
energy without entropy = -846.67118195 energy(sigma->0) = -846.57096133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5019368E-04 (-0.3067174E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6695192 magnetization
Broyden mixing:
rms(total) = 0.35891E-03 rms(broyden)= 0.35782E-03
rms(prec ) = 0.44771E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
7.7613 3.7639 2.5680 2.5680 2.0807 1.0782 1.0782 1.2063 1.2063 1.0267
1.0267 0.9210 0.7922 0.7922 0.7746 0.7746 0.6063 0.6063 0.3464 0.3464
0.3138 0.5278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.92793826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85665528
PAW double counting = 82478.96800930 -82082.38524377
entropy T*S EENTRO = 0.15030143
eigenvalues EBANDS = -5193.87085881
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52090121 eV
energy without entropy = -846.67120264 energy(sigma->0) = -846.57100169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.1820254E-04 (-0.1797174E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6695123 magnetization
Broyden mixing:
rms(total) = 0.15272E-03 rms(broyden)= 0.15035E-03
rms(prec ) = 0.18597E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
7.8963 4.0924 2.7060 2.4432 2.4432 1.3686 1.3686 1.1194 1.1194 1.0601
1.0601 0.9061 0.9061 0.7670 0.7670 0.6063 0.6063 0.7209 0.7209 0.3464
0.3464 0.3138 0.5283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.93082812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85670567
PAW double counting = 82478.85798588 -82082.27522427
entropy T*S EENTRO = 0.15024466
eigenvalues EBANDS = -5193.86797686
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52091942 eV
energy without entropy = -846.67116407 energy(sigma->0) = -846.57100097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7440067E-05 (-0.1530599E-06)
number of electron 560.0000355 magnetization
augmentation part 41.6695123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 483.59719278
Ewald energy TEWEN = 46083.97100263
-Hartree energ DENC = -78091.93276562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1821.85691796
PAW double counting = 82479.03208810 -82082.44927935
entropy T*S EENTRO = 0.15021329
eigenvalues EBANDS = -5193.86627487
atomic energy EATOM = 33653.11997821
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.52092686 eV
energy without entropy = -846.67114015 energy(sigma->0) = -846.57099795
--------------------------------------------------------------------------------------------------------
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 -90.0962 2 -90.1166 3 -90.1582 4 -89.9220 5 -89.9608
6 -90.1094 7 -90.2599 8 -90.0556 9 -90.0692 10 -89.6154
11 -89.9219 12 -90.2195 13 -90.1071 14 -90.0338 15 -90.2267
16 -90.0783 17 -90.9853 18 -89.9255 19 -90.1917 20 -90.0772
21 -90.2646 22 -90.0153 23 -90.0014 24 -90.5261 25 -89.9269
26 -90.3426 27 -90.0896 28 -91.1076 29 -90.6355 30 -90.4539
31 -90.1748 32 -75.4764 33 -76.0738 34 -75.9911 35 -76.0180
36 -76.4685 37 -75.9576 38 -75.9841 39 -75.6588 40 -75.9903
41 -76.1296 42 -76.0108 43 -75.7260 44 -75.9787 45 -76.2192
46 -75.9566 47 -76.4883 48 -75.4587 49 -75.9438 50 -75.9447
51 -75.8631 52 -76.4556 53 -76.0846 54 -76.0023 55 -76.1264
56 -75.9972 57 -76.0995 58 -76.0069 59 -76.1733 60 -75.9447
61 -75.9148 62 -76.3430 63 -75.4649 64 -76.2695 65 -75.9523
66 -76.7234 67 -76.5005 68 -76.2094 69 -75.9502 70 -76.3861
71 -76.0093 72 -76.2120 73 -76.0028 74 -76.3461 75 -76.0211
76 -76.5260 77 -76.0700 78 -76.1993 79 -75.4624 80 -75.8783
81 -75.9328 82 -76.3892 83 -76.5061 84 -75.9946 85 -75.9842
86 -76.7082 87 -76.0198 88 -76.3217 89 -76.0158 90 -76.2707
91 -75.9507 92 -75.9691 93 -75.9643 94 -75.7471 95 -76.2887
96 -76.2955 97 -76.1434 98 -76.1737 99 -75.7344 100 -75.7211
101 -75.9808 102 -38.9551 103 -40.6981 104 -38.9684 105 -40.6779
106 -38.9371 107 -40.7239 108 -38.9551 109 -40.7314 110 -40.2534
111 -40.1927 112 -40.4153 113 -40.0443 114 -39.8472 115 -40.0689
116 -40.2268 117 -39.9166
E-fermi : -2.3074 XC(G=0): -6.1307 alpha+bet : -5.8974
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.2049 2.00000
2 -21.6878 2.00000
3 -21.6361 2.00000
4 -21.5310 2.00000
5 -21.4953 2.00000
6 -21.3845 2.00000
7 -21.3735 2.00000
8 -21.3477 2.00000
9 -21.3154 2.00000
10 -21.2815 2.00000
11 -21.2724 2.00000
12 -21.2552 2.00000
13 -21.1776 2.00000
14 -21.1086 2.00000
15 -21.0126 2.00000
16 -20.9673 2.00000
17 -20.9325 2.00000
18 -20.9160 2.00000
19 -20.8217 2.00000
20 -20.8146 2.00000
21 -20.7748 2.00000
22 -20.7679 2.00000
23 -20.7497 2.00000
24 -20.6952 2.00000
25 -20.5874 2.00000
26 -20.5222 2.00000
27 -20.4510 2.00000
28 -20.4062 2.00000
29 -20.3497 2.00000
30 -20.3289 2.00000
31 -20.3100 2.00000
32 -20.2801 2.00000
33 -20.2371 2.00000
34 -20.1870 2.00000
35 -20.1729 2.00000
36 -20.1182 2.00000
37 -20.1083 2.00000
38 -20.0701 2.00000
39 -20.0557 2.00000
40 -20.0339 2.00000
41 -19.9837 2.00000
42 -19.9417 2.00000
43 -19.9267 2.00000
44 -19.9161 2.00000
45 -19.8879 2.00000
46 -19.8430 2.00000
47 -19.8332 2.00000
48 -19.8045 2.00000
49 -19.7700 2.00000
50 -19.7443 2.00000
51 -19.7377 2.00000
52 -19.7312 2.00000
53 -19.7085 2.00000
54 -19.6891 2.00000
55 -19.6713 2.00000
56 -19.6701 2.00000
57 -19.6676 2.00000
58 -19.6581 2.00000
59 -19.6397 2.00000
60 -19.6388 2.00000
61 -19.6329 2.00000
62 -19.6215 2.00000
63 -19.6184 2.00000
64 -19.6038 2.00000
65 -19.5866 2.00000
66 -19.5724 2.00000
67 -19.5635 2.00000
68 -19.5527 2.00000
69 -19.5469 2.00000
70 -19.4100 2.00000
71 -11.5356 2.00000
72 -11.1057 2.00000
73 -11.0211 2.00000
74 -10.7721 2.00000
75 -10.7668 2.00000
76 -10.7225 2.00000
77 -10.7025 2.00000
78 -10.6665 2.00000
79 -10.6268 2.00000
80 -10.5075 2.00000
81 -10.3381 2.00000
82 -9.9675 2.00000
83 -9.9520 2.00000
84 -9.8902 2.00000
85 -9.7768 2.00000
86 -9.7735 2.00000
87 -9.7474 2.00000
88 -9.6942 2.00000
89 -9.6849 2.00000
90 -9.5917 2.00000
91 -9.5609 2.00000
92 -9.2552 2.00000
93 -9.0060 2.00000
94 -8.9007 2.00000
95 -8.8693 2.00000
96 -8.7972 2.00000
97 -8.7432 2.00000
98 -8.7254 2.00000
99 -8.6342 2.00000
100 -8.5988 2.00000
101 -8.5612 2.00000
102 -8.5093 2.00000
103 -8.4242 2.00000
104 -8.3239 2.00000
105 -8.2948 2.00000
106 -8.2397 2.00000
107 -8.1463 2.00000
108 -8.1105 2.00000
109 -8.0239 2.00000
110 -8.0166 2.00000
111 -8.0081 2.00000
112 -7.9876 2.00000
113 -7.9063 2.00000
114 -7.8835 2.00000
115 -7.8782 2.00000
116 -7.8377 2.00000
117 -7.8197 2.00000
118 -7.8027 2.00000
119 -7.7533 2.00000
120 -7.7227 2.00000
121 -7.6962 2.00000
122 -7.6566 2.00000
123 -7.6544 2.00000
124 -7.6100 2.00000
125 -7.5641 2.00000
126 -7.5388 2.00000
127 -7.5153 2.00000
128 -7.4801 2.00000
129 -7.4619 2.00000
130 -7.4355 2.00000
131 -7.4037 2.00000
132 -7.3800 2.00000
133 -7.3400 2.00000
134 -7.3375 2.00000
135 -7.3317 2.00000
136 -7.2449 2.00000
137 -7.2066 2.00000
138 -7.1837 2.00000
139 -6.9815 2.00000
140 -6.9105 2.00000
141 -6.7245 2.00000
142 -6.3706 2.00000
143 -6.0465 2.00000
144 -5.8233 2.00000
145 -5.7389 2.00000
146 -5.6697 2.00000
147 -5.6610 2.00000
148 -5.5805 2.00000
149 -5.5040 2.00000
150 -5.4771 2.00000
151 -5.4328 2.00000
152 -5.4120 2.00000
153 -5.3837 2.00000
154 -5.3484 2.00000
155 -5.3329 2.00000
156 -5.2845 2.00000
157 -5.2771 2.00000
158 -5.2729 2.00000
159 -5.2443 2.00000
160 -5.2152 2.00000
161 -5.2089 2.00000
162 -5.1611 2.00000
163 -5.1389 2.00000
164 -5.1274 2.00000
165 -5.1070 2.00000
166 -5.0961 2.00000
167 -5.0403 2.00000
168 -4.9974 2.00000
169 -4.9611 2.00000
170 -4.9306 2.00000
171 -4.9184 2.00000
172 -4.9039 2.00000
173 -4.8857 2.00000
174 -4.8379 2.00000
175 -4.8261 2.00000
176 -4.8167 2.00000
177 -4.7869 2.00000
178 -4.7620 2.00000
179 -4.7121 2.00000
180 -4.6994 2.00000
181 -4.6729 2.00000
182 -4.6481 2.00000
183 -4.6405 2.00000
184 -4.6190 2.00000
185 -4.5856 2.00000
186 -4.5641 2.00000
187 -4.5490 2.00000
188 -4.5393 2.00000
189 -4.5357 2.00000
190 -4.5162 2.00000
191 -4.4981 2.00000
192 -4.4490 2.00000
193 -4.4309 2.00000
194 -4.4185 2.00000
195 -4.4016 2.00000
196 -4.3918 2.00000
197 -4.3488 2.00000
198 -4.3354 2.00000
199 -4.3260 2.00000
200 -4.2738 2.00000
201 -4.2478 2.00000
202 -4.2149 2.00000
203 -4.1901 2.00000
204 -4.1626 2.00000
205 -4.1449 2.00000
206 -4.1329 2.00000
207 -4.1145 2.00000
208 -4.0809 2.00000
209 -4.0718 2.00000
210 -4.0554 2.00000
211 -4.0467 2.00000
212 -4.0211 2.00000
213 -3.9804 2.00000
214 -3.9137 2.00000
215 -3.8904 2.00000
216 -3.8713 2.00000
217 -3.8523 2.00000
218 -3.8080 2.00000
219 -3.7905 2.00000
220 -3.7728 2.00000
221 -3.7605 2.00000
222 -3.7423 2.00000
223 -3.7191 2.00000
224 -3.6814 2.00000
225 -3.6625 2.00000
226 -3.6300 2.00000
227 -3.6220 2.00000
228 -3.6017 2.00000
229 -3.5822 2.00000
230 -3.5742 2.00000
231 -3.5598 2.00000
232 -3.5532 2.00000
233 -3.5412 2.00000
234 -3.4886 2.00000
235 -3.4851 2.00000
236 -3.4262 2.00000
237 -3.4189 2.00000
238 -3.4059 2.00000
239 -3.3889 2.00000
240 -3.3681 2.00000
241 -3.3632 2.00000
242 -3.3237 2.00000
243 -3.2977 2.00000
244 -3.2807 2.00000
245 -3.2580 2.00000
246 -3.2168 2.00000
247 -3.1918 2.00000
248 -3.1699 2.00000
249 -3.1602 2.00000
250 -3.1521 2.00000
251 -3.1260 2.00000
252 -3.1073 2.00000
253 -3.0818 2.00000
254 -3.0553 2.00000
255 -3.0292 2.00000
256 -3.0066 2.00001
257 -2.9965 2.00001
258 -2.9641 2.00004
259 -2.9615 2.00004
260 -2.9435 2.00007
261 -2.9399 2.00007
262 -2.9020 2.00022
263 -2.8833 2.00036
264 -2.8565 2.00072
265 -2.8528 2.00079
266 -2.7959 2.00298
267 -2.7524 2.00723
268 -2.7195 2.01309
269 -2.7009 2.01774
270 -2.6620 2.03097
271 -2.6525 2.03488
272 -2.5893 2.06285
273 -2.5505 2.07089
274 -2.5404 2.06973
275 -2.5034 2.04589
276 -2.4898 2.02685
277 -2.4601 1.96027
278 -2.4389 1.88815
279 -2.4102 1.75516
280 -2.3976 1.68400
281 2.6740 -0.00000
282 3.1127 0.00000
283 3.6584 0.00000
284 4.0447 0.00000
285 4.3710 0.00000
286 4.3934 0.00000
287 4.4844 0.00000
288 4.5748 0.00000
289 4.6546 0.00000
290 4.8473 0.00000
291 4.9619 0.00000
292 5.0733 0.00000
293 5.1077 0.00000
294 5.2879 0.00000
295 5.2981 0.00000
296 5.3732 0.00000
297 5.3941 0.00000
298 5.4481 0.00000
299 5.5245 0.00000
300 5.5425 0.00000
301 5.5855 0.00000
302 5.7209 0.00000
303 5.7768 0.00000
304 5.8329 0.00000
305 5.8636 0.00000
306 5.9482 0.00000
307 6.0252 0.00000
308 6.1126 0.00000
309 6.1493 0.00000
310 6.2287 0.00000
311 6.2547 0.00000
312 6.2787 0.00000
313 6.3366 0.00000
314 6.3770 0.00000
315 6.4213 0.00000
316 6.4446 0.00000
317 6.4769 0.00000
318 6.4987 0.00000
319 6.5595 0.00000
320 6.5615 0.00000
321 6.6135 0.00000
322 6.6273 0.00000
323 6.6458 0.00000
324 6.7008 0.00000
325 6.7050 0.00000
326 6.7699 0.00000
327 6.7925 0.00000
328 6.8048 0.00000
329 6.8597 0.00000
330 6.8876 0.00000
331 6.9184 0.00000
332 6.9348 0.00000
333 6.9483 0.00000
334 7.0024 0.00000
335 7.0282 0.00000
336 7.0548 0.00000
337 7.0912 0.00000
338 7.1078 0.00000
339 7.1264 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -22.1853 2.00000
2 -21.7337 2.00000
3 -21.5949 2.00000
4 -21.5322 2.00000
5 -21.4617 2.00000
6 -21.4434 2.00000
7 -21.4074 2.00000
8 -21.3363 2.00000
9 -21.2834 2.00000
10 -21.2582 2.00000
11 -21.2332 2.00000
12 -21.1943 2.00000
13 -21.1583 2.00000
14 -21.1410 2.00000
15 -21.1273 2.00000
16 -21.0937 2.00000
17 -21.0374 2.00000
18 -20.9839 2.00000
19 -20.8006 2.00000
20 -20.7726 2.00000
21 -20.7394 2.00000
22 -20.7326 2.00000
23 -20.6639 2.00000
24 -20.6231 2.00000
25 -20.5056 2.00000
26 -20.4849 2.00000
27 -20.4593 2.00000
28 -20.4324 2.00000
29 -20.4161 2.00000
30 -20.3739 2.00000
31 -20.2728 2.00000
32 -20.2367 2.00000
33 -20.1875 2.00000
34 -20.1768 2.00000
35 -20.1539 2.00000
36 -20.1497 2.00000
37 -20.1227 2.00000
38 -20.0659 2.00000
39 -20.0343 2.00000
40 -20.0132 2.00000
41 -19.9769 2.00000
42 -19.9454 2.00000
43 -19.9132 2.00000
44 -19.8963 2.00000
45 -19.8769 2.00000
46 -19.8645 2.00000
47 -19.8370 2.00000
48 -19.7871 2.00000
49 -19.7853 2.00000
50 -19.7643 2.00000
51 -19.7538 2.00000
52 -19.7272 2.00000
53 -19.7141 2.00000
54 -19.7071 2.00000
55 -19.6878 2.00000
56 -19.6802 2.00000
57 -19.6674 2.00000
58 -19.6601 2.00000
59 -19.6508 2.00000
60 -19.6435 2.00000
61 -19.6400 2.00000
62 -19.6321 2.00000
63 -19.6273 2.00000
64 -19.6138 2.00000
65 -19.6028 2.00000
66 -19.5725 2.00000
67 -19.5696 2.00000
68 -19.5507 2.00000
69 -19.5474 2.00000
70 -19.4070 2.00000
71 -11.3085 2.00000
72 -11.2120 2.00000
73 -11.0094 2.00000
74 -10.9141 2.00000
75 -10.8541 2.00000
76 -10.7057 2.00000
77 -10.5241 2.00000
78 -10.5008 2.00000
79 -10.4572 2.00000
80 -10.4213 2.00000
81 -10.3788 2.00000
82 -10.3388 2.00000
83 -10.3255 2.00000
84 -10.1860 2.00000
85 -9.8492 2.00000
86 -9.8036 2.00000
87 -9.7886 2.00000
88 -9.6696 2.00000
89 -9.3332 2.00000
90 -9.1601 2.00000
91 -9.1301 2.00000
92 -9.0726 2.00000
93 -9.0656 2.00000
94 -9.0348 2.00000
95 -9.0047 2.00000
96 -8.9242 2.00000
97 -8.8903 2.00000
98 -8.7886 2.00000
99 -8.7327 2.00000
100 -8.6876 2.00000
101 -8.6077 2.00000
102 -8.5274 2.00000
103 -8.3703 2.00000
104 -8.3416 2.00000
105 -8.2742 2.00000
106 -8.2066 2.00000
107 -8.1423 2.00000
108 -8.0702 2.00000
109 -8.0412 2.00000
110 -8.0139 2.00000
111 -8.0113 2.00000
112 -8.0009 2.00000
113 -7.9358 2.00000
114 -7.8661 2.00000
115 -7.8398 2.00000
116 -7.8220 2.00000
117 -7.8142 2.00000
118 -7.7774 2.00000
119 -7.7480 2.00000
120 -7.7102 2.00000
121 -7.6757 2.00000
122 -7.6081 2.00000
123 -7.6028 2.00000
124 -7.5731 2.00000
125 -7.5592 2.00000
126 -7.5389 2.00000
127 -7.5109 2.00000
128 -7.4987 2.00000
129 -7.4792 2.00000
130 -7.4489 2.00000
131 -7.4107 2.00000
132 -7.4003 2.00000
133 -7.3669 2.00000
134 -7.3398 2.00000
135 -7.3337 2.00000
136 -7.2795 2.00000
137 -7.2581 2.00000
138 -7.2435 2.00000
139 -6.9473 2.00000
140 -6.8981 2.00000
141 -6.7111 2.00000
142 -6.4165 2.00000
143 -5.9706 2.00000
144 -5.8575 2.00000
145 -5.7124 2.00000
146 -5.6935 2.00000
147 -5.6885 2.00000
148 -5.5819 2.00000
149 -5.5542 2.00000
150 -5.4636 2.00000
151 -5.4522 2.00000
152 -5.4134 2.00000
153 -5.3906 2.00000
154 -5.3593 2.00000
155 -5.3204 2.00000
156 -5.2774 2.00000
157 -5.2273 2.00000
158 -5.2178 2.00000
159 -5.2004 2.00000
160 -5.1834 2.00000
161 -5.1668 2.00000
162 -5.1322 2.00000
163 -5.1260 2.00000
164 -5.0876 2.00000
165 -5.0684 2.00000
166 -5.0646 2.00000
167 -5.0454 2.00000
168 -5.0182 2.00000
169 -4.9762 2.00000
170 -4.9659 2.00000
171 -4.9449 2.00000
172 -4.9303 2.00000
173 -4.9222 2.00000
174 -4.8999 2.00000
175 -4.8787 2.00000
176 -4.8480 2.00000
177 -4.8294 2.00000
178 -4.7630 2.00000
179 -4.7480 2.00000
180 -4.7180 2.00000
181 -4.7009 2.00000
182 -4.6655 2.00000
183 -4.6250 2.00000
184 -4.6061 2.00000
185 -4.5924 2.00000
186 -4.5619 2.00000
187 -4.5543 2.00000
188 -4.5328 2.00000
189 -4.5076 2.00000
190 -4.4698 2.00000
191 -4.4634 2.00000
192 -4.4416 2.00000
193 -4.4263 2.00000
194 -4.4098 2.00000
195 -4.3951 2.00000
196 -4.3685 2.00000
197 -4.3291 2.00000
198 -4.2871 2.00000
199 -4.2779 2.00000
200 -4.2682 2.00000
201 -4.2538 2.00000
202 -4.2117 2.00000
203 -4.1777 2.00000
204 -4.1368 2.00000
205 -4.1155 2.00000
206 -4.0982 2.00000
207 -4.0877 2.00000
208 -4.0479 2.00000
209 -4.0420 2.00000
210 -4.0163 2.00000
211 -3.9992 2.00000
212 -3.9727 2.00000
213 -3.9611 2.00000
214 -3.9544 2.00000
215 -3.9336 2.00000
216 -3.9144 2.00000
217 -3.8856 2.00000
218 -3.8453 2.00000
219 -3.8042 2.00000
220 -3.7955 2.00000
221 -3.7773 2.00000
222 -3.7604 2.00000
223 -3.7386 2.00000
224 -3.7182 2.00000
225 -3.7004 2.00000
226 -3.6917 2.00000
227 -3.6686 2.00000
228 -3.6302 2.00000
229 -3.6148 2.00000
230 -3.6005 2.00000
231 -3.5868 2.00000
232 -3.5703 2.00000
233 -3.5548 2.00000
234 -3.5069 2.00000
235 -3.4957 2.00000
236 -3.4578 2.00000
237 -3.4400 2.00000
238 -3.4237 2.00000
239 -3.3975 2.00000
240 -3.3838 2.00000
241 -3.3274 2.00000
242 -3.2817 2.00000
243 -3.2580 2.00000
244 -3.2472 2.00000
245 -3.2370 2.00000
246 -3.2131 2.00000
247 -3.1739 2.00000
248 -3.1640 2.00000
249 -3.1522 2.00000
250 -3.1376 2.00000
251 -3.1045 2.00000
252 -3.0733 2.00000
253 -3.0643 2.00000
254 -3.0480 2.00000
255 -3.0180 2.00001
256 -3.0015 2.00001
257 -2.9733 2.00003
258 -2.9721 2.00003
259 -2.9475 2.00006
260 -2.9248 2.00011
261 -2.9233 2.00012
262 -2.8972 2.00025
263 -2.8707 2.00050
264 -2.8383 2.00113
265 -2.8172 2.00186
266 -2.7883 2.00351
267 -2.7677 2.00537
268 -2.7251 2.01189
269 -2.7136 2.01445
270 -2.6916 2.02046
271 -2.6087 2.05471
272 -2.5957 2.06032
273 -2.5876 2.06349
274 -2.5538 2.07090
275 -2.5234 2.06310
276 -2.4924 2.03101
277 -2.4905 2.02796
278 -2.4542 1.94233
279 -2.4485 1.92342
280 -2.4164 1.78756
281 2.9368 -0.00000
282 3.5291 0.00000
283 3.6144 0.00000
284 3.7945 0.00000
285 4.0502 0.00000
286 4.2188 0.00000
287 4.4533 0.00000
288 4.6579 0.00000
289 4.7087 0.00000
290 4.7278 0.00000
291 4.7937 0.00000
292 4.8735 0.00000
293 5.0448 0.00000
294 5.1274 0.00000
295 5.1966 0.00000
296 5.3240 0.00000
297 5.4706 0.00000
298 5.5815 0.00000
299 5.6380 0.00000
300 5.6498 0.00000
301 5.7776 0.00000
302 5.7932 0.00000
303 5.8260 0.00000
304 5.9003 0.00000
305 5.9542 0.00000
306 5.9756 0.00000
307 6.0340 0.00000
308 6.1093 0.00000
309 6.1695 0.00000
310 6.2134 0.00000
311 6.2183 0.00000
312 6.2480 0.00000
313 6.2871 0.00000
314 6.3408 0.00000
315 6.4168 0.00000
316 6.4488 0.00000
317 6.4853 0.00000
318 6.5398 0.00000
319 6.5894 0.00000
320 6.6197 0.00000
321 6.6551 0.00000
322 6.6827 0.00000
323 6.7082 0.00000
324 6.7393 0.00000
325 6.7700 0.00000
326 6.8238 0.00000
327 6.8317 0.00000
328 6.8518 0.00000
329 6.8698 0.00000
330 6.9053 0.00000
331 6.9218 0.00000
332 6.9439 0.00000
333 6.9718 0.00000
334 6.9842 0.00000
335 7.0170 0.00000
336 7.0346 0.00000
337 7.0591 0.00000
338 7.1045 0.00000
339 7.1223 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -22.1934 2.00000
2 -21.6708 2.00000
3 -21.5897 2.00000
4 -21.5476 2.00000
5 -21.4976 2.00000
6 -21.4575 2.00000
7 -21.4362 2.00000
8 -21.3087 2.00000
9 -21.2493 2.00000
10 -21.2317 2.00000
11 -21.2207 2.00000
12 -21.2164 2.00000
13 -21.1943 2.00000
14 -21.1285 2.00000
15 -21.1235 2.00000
16 -21.1136 2.00000
17 -21.1111 2.00000
18 -20.9145 2.00000
19 -20.8368 2.00000
20 -20.7981 2.00000
21 -20.7630 2.00000
22 -20.6840 2.00000
23 -20.6467 2.00000
24 -20.5647 2.00000
25 -20.5212 2.00000
26 -20.4911 2.00000
27 -20.4583 2.00000
28 -20.4255 2.00000
29 -20.4046 2.00000
30 -20.3952 2.00000
31 -20.3031 2.00000
32 -20.2238 2.00000
33 -20.1985 2.00000
34 -20.1968 2.00000
35 -20.1935 2.00000
36 -20.1746 2.00000
37 -20.0983 2.00000
38 -20.0378 2.00000
39 -20.0313 2.00000
40 -19.9916 2.00000
41 -19.9673 2.00000
42 -19.9234 2.00000
43 -19.9196 2.00000
44 -19.8934 2.00000
45 -19.8753 2.00000
46 -19.8533 2.00000
47 -19.8116 2.00000
48 -19.7999 2.00000
49 -19.7729 2.00000
50 -19.7534 2.00000
51 -19.7335 2.00000
52 -19.7266 2.00000
53 -19.7158 2.00000
54 -19.7045 2.00000
55 -19.6807 2.00000
56 -19.6768 2.00000
57 -19.6679 2.00000
58 -19.6628 2.00000
59 -19.6610 2.00000
60 -19.6487 2.00000
61 -19.6240 2.00000
62 -19.6159 2.00000
63 -19.6113 2.00000
64 -19.6091 2.00000
65 -19.6063 2.00000
66 -19.6055 2.00000
67 -19.5963 2.00000
68 -19.5935 2.00000
69 -19.5703 2.00000
70 -19.4025 2.00000
71 -11.3363 2.00000
72 -11.2686 2.00000
73 -11.0456 2.00000
74 -10.9193 2.00000
75 -10.7309 2.00000
76 -10.6510 2.00000
77 -10.5460 2.00000
78 -10.4600 2.00000
79 -10.4273 2.00000
80 -10.3757 2.00000
81 -10.3652 2.00000
82 -10.3550 2.00000
83 -10.3230 2.00000
84 -10.2788 2.00000
85 -9.9140 2.00000
86 -9.8966 2.00000
87 -9.6879 2.00000
88 -9.6780 2.00000
89 -9.2780 2.00000
90 -9.1364 2.00000
91 -9.1317 2.00000
92 -9.0842 2.00000
93 -9.0516 2.00000
94 -9.0412 2.00000
95 -8.9831 2.00000
96 -8.9719 2.00000
97 -8.9117 2.00000
98 -8.7294 2.00000
99 -8.6683 2.00000
100 -8.5022 2.00000
101 -8.4774 2.00000
102 -8.4468 2.00000
103 -8.4159 2.00000
104 -8.3890 2.00000
105 -8.3614 2.00000
106 -8.2718 2.00000
107 -8.2688 2.00000
108 -8.2287 2.00000
109 -8.2083 2.00000
110 -8.0939 2.00000
111 -7.9931 2.00000
112 -7.9600 2.00000
113 -7.9374 2.00000
114 -7.8790 2.00000
115 -7.8485 2.00000
116 -7.8224 2.00000
117 -7.7888 2.00000
118 -7.7817 2.00000
119 -7.7242 2.00000
120 -7.6725 2.00000
121 -7.6512 2.00000
122 -7.6270 2.00000
123 -7.5951 2.00000
124 -7.5705 2.00000
125 -7.5629 2.00000
126 -7.5513 2.00000
127 -7.5331 2.00000
128 -7.5125 2.00000
129 -7.4682 2.00000
130 -7.4629 2.00000
131 -7.4260 2.00000
132 -7.4086 2.00000
133 -7.3973 2.00000
134 -7.3272 2.00000
135 -7.2949 2.00000
136 -7.2822 2.00000
137 -7.2530 2.00000
138 -7.2042 2.00000
139 -6.9575 2.00000
140 -6.9108 2.00000
141 -6.7309 2.00000
142 -6.3670 2.00000
143 -6.0000 2.00000
144 -5.8369 2.00000
145 -5.6815 2.00000
146 -5.6231 2.00000
147 -5.5193 2.00000
148 -5.4974 2.00000
149 -5.4911 2.00000
150 -5.4636 2.00000
151 -5.4254 2.00000
152 -5.4109 2.00000
153 -5.3861 2.00000
154 -5.3818 2.00000
155 -5.3556 2.00000
156 -5.3253 2.00000
157 -5.3210 2.00000
158 -5.2927 2.00000
159 -5.2276 2.00000
160 -5.2126 2.00000
161 -5.1965 2.00000
162 -5.1519 2.00000
163 -5.1305 2.00000
164 -5.0757 2.00000
165 -5.0482 2.00000
166 -5.0333 2.00000
167 -5.0173 2.00000
168 -5.0060 2.00000
169 -4.9596 2.00000
170 -4.9484 2.00000
171 -4.9350 2.00000
172 -4.9134 2.00000
173 -4.9009 2.00000
174 -4.8893 2.00000
175 -4.8483 2.00000
176 -4.8055 2.00000
177 -4.7800 2.00000
178 -4.7504 2.00000
179 -4.7424 2.00000
180 -4.7138 2.00000
181 -4.6915 2.00000
182 -4.6752 2.00000
183 -4.6479 2.00000
184 -4.6456 2.00000
185 -4.6093 2.00000
186 -4.5984 2.00000
187 -4.5899 2.00000
188 -4.5621 2.00000
189 -4.5482 2.00000
190 -4.5280 2.00000
191 -4.4927 2.00000
192 -4.4691 2.00000
193 -4.4378 2.00000
194 -4.4142 2.00000
195 -4.4033 2.00000
196 -4.3735 2.00000
197 -4.3415 2.00000
198 -4.3240 2.00000
199 -4.2903 2.00000
200 -4.2687 2.00000
201 -4.2204 2.00000
202 -4.1876 2.00000
203 -4.1476 2.00000
204 -4.1336 2.00000
205 -4.1059 2.00000
206 -4.0928 2.00000
207 -4.0771 2.00000
208 -4.0605 2.00000
209 -4.0453 2.00000
210 -4.0231 2.00000
211 -4.0073 2.00000
212 -3.9722 2.00000
213 -3.9473 2.00000
214 -3.9300 2.00000
215 -3.9209 2.00000
216 -3.9054 2.00000
217 -3.8635 2.00000
218 -3.8508 2.00000
219 -3.8322 2.00000
220 -3.8002 2.00000
221 -3.7748 2.00000
222 -3.7612 2.00000
223 -3.7472 2.00000
224 -3.7373 2.00000
225 -3.6921 2.00000
226 -3.6701 2.00000
227 -3.6666 2.00000
228 -3.6371 2.00000
229 -3.6045 2.00000
230 -3.5813 2.00000
231 -3.5512 2.00000
232 -3.5453 2.00000
233 -3.5249 2.00000
234 -3.5019 2.00000
235 -3.4511 2.00000
236 -3.4441 2.00000
237 -3.4271 2.00000
238 -3.4256 2.00000
239 -3.3521 2.00000
240 -3.3455 2.00000
241 -3.3220 2.00000
242 -3.2862 2.00000
243 -3.2592 2.00000
244 -3.2440 2.00000
245 -3.2110 2.00000
246 -3.2058 2.00000
247 -3.1976 2.00000
248 -3.1907 2.00000
249 -3.1554 2.00000
250 -3.1401 2.00000
251 -3.1342 2.00000
252 -3.1146 2.00000
253 -3.0879 2.00000
254 -3.0682 2.00000
255 -3.0512 2.00000
256 -3.0415 2.00000
257 -3.0148 2.00001
258 -2.9841 2.00002
259 -2.9677 2.00003
260 -2.9540 2.00005
261 -2.9080 2.00018
262 -2.8823 2.00037
263 -2.8680 2.00054
264 -2.8560 2.00073
265 -2.8168 2.00187
266 -2.8001 2.00272
267 -2.7774 2.00441
268 -2.7426 2.00869
269 -2.7196 2.01307
270 -2.6800 2.02427
271 -2.6085 2.05480
272 -2.5998 2.05860
273 -2.5948 2.06067
274 -2.5459 2.07058
275 -2.5150 2.05728
276 -2.5000 2.04169
277 -2.4549 1.94460
278 -2.4400 1.89245
279 -2.4309 1.85525
280 -2.4198 1.80461
281 3.1589 0.00000
282 3.3643 0.00000
283 3.5907 0.00000
284 3.6063 0.00000
285 4.0929 0.00000
286 4.2238 0.00000
287 4.4010 0.00000
288 4.6177 0.00000
289 4.6727 0.00000
290 4.7131 0.00000
291 4.8592 0.00000
292 4.9404 0.00000
293 5.1047 0.00000
294 5.1559 0.00000
295 5.2972 0.00000
296 5.3474 0.00000
297 5.4888 0.00000
298 5.5742 0.00000
299 5.6339 0.00000
300 5.6679 0.00000
301 5.7279 0.00000
302 5.7405 0.00000
303 5.7851 0.00000
304 5.8471 0.00000
305 5.9079 0.00000
306 5.9598 0.00000
307 6.0112 0.00000
308 6.0672 0.00000
309 6.1304 0.00000
310 6.1788 0.00000
311 6.2527 0.00000
312 6.2726 0.00000
313 6.3050 0.00000
314 6.4114 0.00000
315 6.4523 0.00000
316 6.4796 0.00000
317 6.5035 0.00000
318 6.5101 0.00000
319 6.5493 0.00000
320 6.5715 0.00000
321 6.6242 0.00000
322 6.6800 0.00000
323 6.6883 0.00000
324 6.7270 0.00000
325 6.7564 0.00000
326 6.7739 0.00000
327 6.8473 0.00000
328 6.8708 0.00000
329 6.8926 0.00000
330 6.9193 0.00000
331 6.9454 0.00000
332 6.9797 0.00000
333 7.0096 0.00000
334 7.0143 0.00000
335 7.0573 0.00000
336 7.0966 0.00000
337 7.1251 0.00000
338 7.1316 0.00000
339 7.1556 0.00000
k-point 4 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -22.1753 2.00000
2 -21.6967 2.00000
3 -21.5449 2.00000
4 -21.5230 2.00000
5 -21.4729 2.00000
6 -21.4300 2.00000
7 -21.4095 2.00000
8 -21.3865 2.00000
9 -21.3743 2.00000
10 -21.3408 2.00000
11 -21.2856 2.00000
12 -21.2283 2.00000
13 -21.1676 2.00000
14 -21.1038 2.00000
15 -21.0860 2.00000
16 -21.0482 2.00000
17 -20.9646 2.00000
18 -20.9271 2.00000
19 -20.8993 2.00000
20 -20.7996 2.00000
21 -20.7660 2.00000
22 -20.7568 2.00000
23 -20.6643 2.00000
24 -20.5763 2.00000
25 -20.5455 2.00000
26 -20.5142 2.00000
27 -20.4456 2.00000
28 -20.4036 2.00000
29 -20.3424 2.00000
30 -20.3054 2.00000
31 -20.2702 2.00000
32 -20.2254 2.00000
33 -20.2175 2.00000
34 -20.1636 2.00000
35 -20.1375 2.00000
36 -20.0941 2.00000
37 -20.0415 2.00000
38 -20.0215 2.00000
39 -20.0102 2.00000
40 -20.0043 2.00000
41 -19.9967 2.00000
42 -19.9798 2.00000
43 -19.9410 2.00000
44 -19.9358 2.00000
45 -19.8797 2.00000
46 -19.8453 2.00000
47 -19.8373 2.00000
48 -19.7949 2.00000
49 -19.7868 2.00000
50 -19.7675 2.00000
51 -19.7525 2.00000
52 -19.7232 2.00000
53 -19.7134 2.00000
54 -19.7087 2.00000
55 -19.6847 2.00000
56 -19.6795 2.00000
57 -19.6742 2.00000
58 -19.6700 2.00000
59 -19.6524 2.00000
60 -19.6504 2.00000
61 -19.6427 2.00000
62 -19.6299 2.00000
63 -19.6251 2.00000
64 -19.6166 2.00000
65 -19.6062 2.00000
66 -19.5989 2.00000
67 -19.5980 2.00000
68 -19.5936 2.00000
69 -19.5858 2.00000
70 -19.3984 2.00000
71 -11.1754 2.00000
72 -11.0277 2.00000
73 -10.9611 2.00000
74 -10.9343 2.00000
75 -10.9109 2.00000
76 -10.7418 2.00000
77 -10.6940 2.00000
78 -10.6455 2.00000
79 -10.5963 2.00000
80 -10.5584 2.00000
81 -10.3544 2.00000
82 -10.2305 2.00000
83 -10.2010 2.00000
84 -10.1605 2.00000
85 -9.8202 2.00000
86 -9.7900 2.00000
87 -9.7340 2.00000
88 -9.5901 2.00000
89 -9.3687 2.00000
90 -9.2933 2.00000
91 -9.2519 2.00000
92 -9.1317 2.00000
93 -9.0377 2.00000
94 -8.9587 2.00000
95 -8.9222 2.00000
96 -8.8354 2.00000
97 -8.7613 2.00000
98 -8.6461 2.00000
99 -8.6261 2.00000
100 -8.6173 2.00000
101 -8.5703 2.00000
102 -8.4699 2.00000
103 -8.4438 2.00000
104 -8.4165 2.00000
105 -8.3478 2.00000
106 -8.3271 2.00000
107 -8.2941 2.00000
108 -8.2632 2.00000
109 -8.2283 2.00000
110 -8.0871 2.00000
111 -8.0194 2.00000
112 -7.9516 2.00000
113 -7.9038 2.00000
114 -7.8987 2.00000
115 -7.7721 2.00000
116 -7.7545 2.00000
117 -7.7496 2.00000
118 -7.7312 2.00000
119 -7.7191 2.00000
120 -7.6824 2.00000
121 -7.6629 2.00000
122 -7.6381 2.00000
123 -7.6214 2.00000
124 -7.5940 2.00000
125 -7.5553 2.00000
126 -7.5311 2.00000
127 -7.5112 2.00000
128 -7.5030 2.00000
129 -7.4926 2.00000
130 -7.4679 2.00000
131 -7.4487 2.00000
132 -7.4155 2.00000
133 -7.3909 2.00000
134 -7.3588 2.00000
135 -7.3143 2.00000
136 -7.3013 2.00000
137 -7.2736 2.00000
138 -7.2431 2.00000
139 -6.9289 2.00000
140 -6.8855 2.00000
141 -6.7293 2.00000
142 -6.4189 2.00000
143 -5.9382 2.00000
144 -5.8513 2.00000
145 -5.6529 2.00000
146 -5.6321 2.00000
147 -5.5597 2.00000
148 -5.5504 2.00000
149 -5.5387 2.00000
150 -5.4639 2.00000
151 -5.4440 2.00000
152 -5.3851 2.00000
153 -5.3776 2.00000
154 -5.3382 2.00000
155 -5.3101 2.00000
156 -5.2888 2.00000
157 -5.2709 2.00000
158 -5.2416 2.00000
159 -5.2181 2.00000
160 -5.1973 2.00000
161 -5.1716 2.00000
162 -5.1474 2.00000
163 -5.1213 2.00000
164 -5.1035 2.00000
165 -5.0812 2.00000
166 -5.0617 2.00000
167 -5.0493 2.00000
168 -5.0049 2.00000
169 -4.9998 2.00000
170 -4.9777 2.00000
171 -4.9642 2.00000
172 -4.9203 2.00000
173 -4.8943 2.00000
174 -4.8595 2.00000
175 -4.8337 2.00000
176 -4.8200 2.00000
177 -4.7628 2.00000
178 -4.7577 2.00000
179 -4.7482 2.00000
180 -4.7174 2.00000
181 -4.6854 2.00000
182 -4.6763 2.00000
183 -4.6703 2.00000
184 -4.6520 2.00000
185 -4.6302 2.00000
186 -4.6189 2.00000
187 -4.5944 2.00000
188 -4.5762 2.00000
189 -4.5451 2.00000
190 -4.5110 2.00000
191 -4.5022 2.00000
192 -4.4625 2.00000
193 -4.4326 2.00000
194 -4.4119 2.00000
195 -4.3846 2.00000
196 -4.3263 2.00000
197 -4.3113 2.00000
198 -4.2854 2.00000
199 -4.2625 2.00000
200 -4.2004 2.00000
201 -4.1975 2.00000
202 -4.1666 2.00000
203 -4.1328 2.00000
204 -4.1267 2.00000
205 -4.1144 2.00000
206 -4.0922 2.00000
207 -4.0759 2.00000
208 -4.0513 2.00000
209 -4.0489 2.00000
210 -4.0129 2.00000
211 -3.9994 2.00000
212 -3.9834 2.00000
213 -3.9413 2.00000
214 -3.9237 2.00000
215 -3.8917 2.00000
216 -3.8773 2.00000
217 -3.8731 2.00000
218 -3.8572 2.00000
219 -3.8147 2.00000
220 -3.8069 2.00000
221 -3.7782 2.00000
222 -3.7649 2.00000
223 -3.7456 2.00000
224 -3.7378 2.00000
225 -3.7320 2.00000
226 -3.6920 2.00000
227 -3.6888 2.00000
228 -3.6714 2.00000
229 -3.6525 2.00000
230 -3.6419 2.00000
231 -3.6176 2.00000
232 -3.5818 2.00000
233 -3.5556 2.00000
234 -3.5219 2.00000
235 -3.4750 2.00000
236 -3.4658 2.00000
237 -3.4345 2.00000
238 -3.4249 2.00000
239 -3.3799 2.00000
240 -3.3556 2.00000
241 -3.3318 2.00000
242 -3.3037 2.00000
243 -3.2789 2.00000
244 -3.2735 2.00000
245 -3.2574 2.00000
246 -3.1901 2.00000
247 -3.1642 2.00000
248 -3.1572 2.00000
249 -3.1355 2.00000
250 -3.1253 2.00000
251 -3.0937 2.00000
252 -3.0596 2.00000
253 -3.0435 2.00000
254 -3.0231 2.00001
255 -2.9956 2.00001
256 -2.9912 2.00001
257 -2.9770 2.00002
258 -2.9637 2.00004
259 -2.9395 2.00007
260 -2.9374 2.00008
261 -2.9051 2.00020
262 -2.8954 2.00026
263 -2.8694 2.00052
264 -2.8540 2.00077
265 -2.8277 2.00145
266 -2.8183 2.00181
267 -2.7814 2.00405
268 -2.7388 2.00932
269 -2.7215 2.01264
270 -2.6975 2.01871
271 -2.6191 2.04998
272 -2.5874 2.06354
273 -2.5778 2.06674
274 -2.5449 2.07047
275 -2.5327 2.06753
276 -2.5126 2.05525
277 -2.4972 2.03794
278 -2.4886 2.02483
279 -2.4672 1.97960
280 -2.4366 1.87904
281 3.3541 0.00000
282 3.6051 0.00000
283 3.9106 0.00000
284 3.9858 0.00000
285 4.0169 0.00000
286 4.0486 0.00000
287 4.1672 0.00000
288 4.2516 0.00000
289 4.5130 0.00000
290 4.6002 0.00000
291 4.7205 0.00000
292 4.7656 0.00000
293 4.9089 0.00000
294 5.0353 0.00000
295 5.2202 0.00000
296 5.2799 0.00000
297 5.3371 0.00000
298 5.4087 0.00000
299 5.4594 0.00000
300 5.5573 0.00000
301 5.6368 0.00000
302 5.6999 0.00000
303 5.8792 0.00000
304 5.9781 0.00000
305 6.0434 0.00000
306 6.1383 0.00000
307 6.1689 0.00000
308 6.2252 0.00000
309 6.2728 0.00000
310 6.3263 0.00000
311 6.3535 0.00000
312 6.4175 0.00000
313 6.4449 0.00000
314 6.4812 0.00000
315 6.5113 0.00000
316 6.5552 0.00000
317 6.5793 0.00000
318 6.6148 0.00000
319 6.6582 0.00000
320 6.6706 0.00000
321 6.6996 0.00000
322 6.7611 0.00000
323 6.7783 0.00000
324 6.8166 0.00000
325 6.8399 0.00000
326 6.8747 0.00000
327 6.8786 0.00000
328 6.8976 0.00000
329 6.9315 0.00000
330 6.9460 0.00000
331 6.9657 0.00000
332 6.9979 0.00000
333 7.0036 0.00000
334 7.0308 0.00000
335 7.0379 0.00000
336 7.0667 0.00000
337 7.1133 0.00000
338 7.1308 0.00000
339 7.1673 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
19.185 26.771 -0.001 -0.000 -0.001 -0.003 -0.000 -0.001
26.771 37.363 -0.002 -0.000 -0.001 -0.004 -0.001 -0.002
-0.001 -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 14.894 -0.001 0.000
-0.000 -0.001 -0.000 7.981 -0.000 -0.001 14.894 -0.001
-0.001 -0.002 0.000 -0.000 7.981 0.000 -0.001 14.894
total augmentation occupancy for first ion, spin component: 1
13.355 -7.077 0.207 0.023 0.074 -0.084 -0.010 -0.032
-7.077 3.880 -0.124 -0.015 -0.043 0.049 0.006 0.019
0.207 -0.124 5.981 0.058 -0.115 -1.969 -0.015 0.044
0.023 -0.015 0.058 6.437 0.020 -0.015 -2.146 -0.009
0.074 -0.043 -0.115 0.020 5.970 0.044 -0.009 -1.962
-0.084 0.049 -1.969 -0.015 0.044 0.668 0.005 -0.017
-0.010 0.006 -0.015 -2.146 -0.009 0.005 0.735 0.003
-0.032 0.019 0.044 -0.009 -1.962 -0.017 0.003 0.665
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 483.59719 483.59719 483.59719
Ewald 57523.70307 57531.60113-68971.52183 29.97225 290.59932 -183.13105
Hartree 67631.96510 67293.10740-56833.16245 38.70106 283.74857 -70.55554
E(xc) -2611.17432 -2609.32770 -2610.85959 0.86512 -0.11410 -0.45824
Local ************************117915.42962 -43.51664 -576.68577 211.48813
n-local -802.39491 -794.84453 -778.60814 -8.72674 -0.89684 -2.87956
augment 337.02523 331.15089 328.68445 -0.49580 0.29031 2.94585
Kinetic 10560.02529 10465.80765 10424.88546 -10.09418 3.00799 44.76855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.5133500 -25.3486854 -41.5552908 6.7050540 -0.0505063 2.1781400
in kB -11.1733606 -18.2571787 -29.9298507 4.8292591 -0.0363767 1.5687871
external PRESSURE = -19.7867967 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
-----------------------------------------------------------------------------------------------
0.481E+01 0.106E+02 0.739E+02 -.444E+01 -.990E+01 -.738E+02 -.421E+00 -.654E+00 -.258E-01 0.371E-03 0.103E-03 0.129E-02
0.216E+01 0.771E+01 0.232E+03 -.230E+01 -.748E+01 -.231E+03 0.732E-01 -.274E+00 -.381E+00 0.255E-03 0.721E-04 0.119E-02
0.374E+02 0.564E+02 -.457E+03 -.375E+02 -.575E+02 0.457E+03 0.693E-02 0.113E+01 -.204E+00 0.939E-04 0.470E-03 -.250E-03
0.215E+01 -.921E+01 0.508E+03 -.250E+01 0.119E+02 -.509E+03 0.329E+00 -.269E+01 0.137E+01 0.535E-03 -.419E-03 0.519E-03
0.181E+02 -.174E+01 -.744E+02 -.154E+02 0.247E+01 0.750E+02 -.290E+01 -.439E+00 -.125E+01 0.357E-03 0.754E-04 0.136E-02
0.815E+01 0.267E+00 0.376E+03 -.794E+01 -.100E+00 -.376E+03 -.197E+00 -.157E+00 0.187E+00 0.978E-04 -.913E-04 0.137E-02
-.138E+02 0.788E+01 -.217E+03 0.773E+01 -.508E+01 0.218E+03 0.605E+01 -.284E+01 -.138E+01 -.325E-03 -.356E-03 0.627E-03
0.318E+00 0.289E+00 0.751E+02 -.317E+00 -.384E+00 -.751E+02 -.407E-01 -.667E-01 0.954E-01 0.283E-03 -.225E-03 0.151E-02
-.381E+00 0.575E+01 0.228E+03 0.370E+00 -.537E+01 -.228E+03 0.483E-01 -.366E+00 -.289E+00 0.235E-03 -.865E-04 0.111E-02
0.217E+02 -.557E+02 -.446E+03 -.221E+02 0.563E+02 0.448E+03 0.431E+00 -.537E+00 -.146E+01 0.222E-03 -.244E-03 0.388E-03
0.298E+01 -.144E+02 0.510E+03 -.320E+01 0.170E+02 -.511E+03 0.238E+00 -.259E+01 0.153E+01 0.695E-03 -.365E-03 0.425E-03
0.128E+02 0.550E+01 -.998E+02 -.122E+02 -.540E+01 0.994E+02 -.434E+00 -.564E-01 0.357E+00 0.755E-04 0.143E-03 0.939E-03
0.662E+01 -.219E+01 0.374E+03 -.653E+01 0.217E+01 -.374E+03 -.907E-01 -.267E-01 0.254E+00 0.102E-03 0.145E-03 0.146E-02
-.156E+01 0.104E+02 -.275E+03 0.232E+01 -.108E+02 0.275E+03 -.727E+00 0.490E+00 -.502E+00 0.267E-03 0.897E-04 0.634E-03
-.396E+01 -.186E+01 0.805E+02 0.408E+01 0.135E+01 -.810E+02 -.515E-01 0.422E+00 0.237E+00 -.381E-03 0.427E-04 0.120E-02
-.632E+01 0.635E+01 0.227E+03 0.632E+01 -.602E+01 -.227E+03 0.712E-01 -.326E+00 0.169E+00 -.282E-03 0.172E-03 0.146E-02
-.432E+02 0.914E+02 -.486E+03 0.404E+02 -.874E+02 0.484E+03 0.290E+01 -.398E+01 0.235E+01 -.141E-03 0.301E-03 0.277E-03
-.575E+01 -.439E+01 0.511E+03 0.532E+01 0.721E+01 -.513E+03 0.452E+00 -.279E+01 0.152E+01 -.195E-03 -.407E-03 0.598E-03
0.133E+01 -.158E+02 -.669E+02 -.177E+01 0.171E+02 0.664E+02 0.236E+00 -.391E+00 0.136E+00 -.159E-03 -.162E-03 0.900E-03
-.121E+01 0.625E+00 0.381E+03 0.126E+01 -.682E+00 -.380E+03 -.129E-01 0.545E-01 -.448E+00 -.201E-03 -.221E-03 0.107E-02
-.747E+01 -.207E+02 -.224E+03 0.101E+02 0.207E+02 0.223E+03 -.263E+01 -.341E-01 0.125E+01 -.454E-04 -.878E-04 0.695E-03
-.321E+01 -.832E+01 0.745E+02 0.304E+01 0.736E+01 -.742E+02 0.117E+00 0.880E+00 -.233E+00 -.471E-03 0.361E-04 0.132E-02
0.482E-01 0.453E+01 0.233E+03 0.222E+00 -.432E+01 -.233E+03 -.284E+00 -.180E+00 0.183E+00 -.197E-03 -.919E-04 0.141E-02
-.167E+02 -.796E+02 -.459E+03 0.139E+02 0.809E+02 0.464E+03 0.279E+01 -.127E+01 -.509E+01 -.188E-03 -.432E-03 0.436E-03
-.651E+01 -.670E+01 0.512E+03 0.592E+01 0.949E+01 -.514E+03 0.587E+00 -.278E+01 0.154E+01 -.182E-03 -.173E-03 0.490E-03
-.449E+01 0.265E+01 -.104E+03 0.348E+01 -.414E+01 0.102E+03 0.133E+01 0.835E+00 0.234E+01 -.999E-04 0.157E-03 0.828E-03
-.261E+01 -.647E+01 0.386E+03 0.240E+01 0.607E+01 -.385E+03 0.212E+00 0.386E+00 -.207E+00 -.289E-03 0.820E-04 0.118E-02
-.276E+02 0.203E+02 -.280E+03 0.240E+02 -.201E+02 0.279E+03 0.367E+01 -.861E-01 0.815E+00 -.223E-03 0.966E-04 0.576E-03
-.297E+02 0.258E+02 -.542E+03 0.336E+02 -.255E+02 0.539E+03 -.393E+01 -.312E+00 0.279E+01 -.267E-03 -.163E-04 0.403E-03
0.182E+01 0.638E+02 -.567E+03 -.391E+01 -.629E+02 0.564E+03 0.207E+01 -.956E+00 0.293E+01 0.144E-03 0.314E-03 0.235E-04
0.316E+02 -.206E+02 -.552E+03 -.273E+02 0.204E+02 0.555E+03 -.425E+01 0.231E+00 -.351E+01 0.700E-03 -.299E-03 0.636E-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 0.345E-03 0.397E-03 -.138E-02
0.538E+02 -.265E+02 -.113E+03 -.641E+02 0.387E+02 0.126E+03 0.101E+02 -.121E+02 -.131E+02 0.224E-03 0.303E-03 0.171E-02
0.108E+03 0.536E+01 0.458E+03 -.132E+03 -.709E+01 -.458E+03 0.240E+02 0.177E+01 -.455E+00 0.527E-03 -.996E-04 0.189E-02
0.741E+02 0.993E+02 -.342E+03 -.813E+02 -.110E+03 0.323E+03 0.722E+01 0.108E+02 0.192E+02 0.529E-04 0.365E-03 0.942E-03
-.383E+02 0.794E+02 0.863E+03 0.318E+02 -.108E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 0.547E-03 -.758E-04 -.411E-03
-.621E+02 -.287E+02 0.708E+02 0.805E+02 0.382E+02 -.797E+02 -.185E+02 -.956E+01 0.890E+01 0.395E-03 0.934E-04 0.206E-02
-.858E+02 0.659E+01 0.448E+03 0.107E+03 -.917E+01 -.448E+03 -.212E+02 0.246E+01 -.266E+00 0.496E-04 -.196E-03 0.203E-02
0.755E+01 -.242E+02 -.636E+03 0.178E+01 0.114E+02 0.655E+03 -.932E+01 0.128E+02 -.189E+02 0.305E-04 -.388E-03 0.391E-03
0.168E+02 0.974E+02 0.709E+03 -.205E+02 -.120E+03 -.713E+03 0.371E+01 0.230E+02 0.414E+01 -.375E-03 -.307E-03 0.156E-02
0.586E+02 -.562E+01 -.953E+02 -.726E+02 0.260E+01 0.793E+02 0.135E+02 0.234E+01 0.173E+02 -.104E-03 -.264E-03 0.144E-02
0.166E+02 -.937E+02 0.641E+03 -.184E+02 0.115E+03 -.636E+03 0.169E+01 -.212E+02 -.465E+01 0.733E-03 -.125E-03 0.149E-02
0.474E+02 -.741E+02 -.322E+03 -.528E+02 0.895E+02 0.339E+03 0.533E+01 -.154E+02 -.169E+02 0.320E-03 -.375E-03 0.114E-02
-.217E+02 0.972E+02 0.160E+03 0.285E+02 -.119E+03 -.151E+03 -.677E+01 0.217E+02 -.905E+01 0.688E-03 0.231E-03 0.166E-02
0.759E+02 0.889E+02 -.858E+03 -.792E+02 -.724E+02 0.888E+03 0.332E+01 -.165E+02 -.304E+02 0.210E-03 0.512E-03 -.171E-03
-.252E+02 -.456E+02 0.303E+03 0.317E+02 0.587E+02 -.314E+03 -.653E+01 -.131E+02 0.106E+02 0.297E-03 0.350E-04 0.206E-02
-.669E+02 0.122E+03 -.925E+03 0.717E+02 -.129E+03 0.947E+03 -.478E+01 0.724E+01 -.220E+02 -.298E-03 0.589E-03 0.314E-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 0.500E-03 -.197E-03 -.254E-03
0.737E+02 -.445E+02 -.677E+02 -.893E+02 0.536E+02 0.769E+02 0.154E+02 -.903E+01 -.948E+01 0.392E-03 -.448E-03 0.205E-02
0.103E+03 -.280E+00 0.456E+03 -.127E+03 -.119E+01 -.455E+03 0.240E+02 0.155E+01 -.633E+00 0.589E-03 -.368E-04 0.193E-02
-.764E+02 0.155E+01 -.414E+03 0.933E+02 -.166E+02 0.399E+03 -.169E+02 0.150E+02 0.148E+02 0.152E-03 -.202E-03 0.892E-03
-.464E+02 0.852E+02 0.861E+03 0.405E+02 -.114E+03 -.845E+03 0.584E+01 0.288E+02 -.161E+02 0.648E-03 -.163E-03 -.680E-03
-.504E+02 -.410E+02 0.604E+02 0.649E+02 0.517E+02 -.714E+02 -.145E+02 -.106E+02 0.112E+02 0.392E-03 -.163E-04 0.179E-02
-.894E+02 0.381E+01 0.447E+03 0.111E+03 -.553E+01 -.447E+03 -.219E+02 0.165E+01 -.431E+00 0.624E-04 0.317E-03 0.218E-02
-.745E+02 0.785E+02 -.709E+03 0.950E+02 -.876E+02 0.726E+03 -.205E+02 0.902E+01 -.171E+02 0.684E-04 0.506E-03 0.324E-03
0.100E+02 0.949E+02 0.694E+03 -.123E+02 -.118E+03 -.696E+03 0.229E+01 0.233E+02 0.223E+01 -.499E-03 -.124E-03 0.153E-02
0.406E+02 0.260E+02 -.143E+03 -.512E+02 -.303E+02 0.126E+03 0.109E+02 0.464E+01 0.168E+02 0.278E-03 0.288E-03 0.125E-02
0.182E+02 -.984E+02 0.648E+03 -.198E+02 0.120E+03 -.644E+03 0.157E+01 -.211E+02 -.404E+01 0.948E-03 0.384E-03 0.171E-02
0.593E+02 -.673E+00 -.404E+03 -.711E+02 0.439E+01 0.421E+03 0.118E+02 -.372E+01 -.176E+02 0.349E-03 0.241E-03 0.113E-02
-.357E+02 0.771E+02 0.132E+03 0.451E+02 -.962E+02 -.119E+03 -.946E+01 0.191E+02 -.132E+02 0.599E-03 -.193E-03 0.174E-02
-.408E+02 -.394E+02 0.345E+03 0.516E+02 0.499E+02 -.361E+03 -.108E+02 -.104E+02 0.159E+02 0.496E-03 -.121E-03 0.214E-02
-.121E+03 -.799E+02 -.907E+03 0.133E+03 0.870E+02 0.929E+03 -.121E+02 -.714E+01 -.215E+02 -.839E-03 -.774E-03 0.627E-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 -.307E-03 0.294E-03 -.377E-03
0.521E+02 -.190E+02 -.120E+03 -.652E+02 0.327E+02 0.135E+03 0.132E+02 -.138E+02 -.144E+02 -.160E-03 0.165E-03 0.145E-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 -.514E-03 -.346E-04 0.199E-02
-.126E+02 0.113E+03 -.344E+03 0.208E+01 -.128E+03 0.326E+03 0.105E+02 0.148E+02 0.187E+02 -.172E-03 0.208E-03 0.101E-02
-.573E+02 0.824E+02 0.856E+03 0.540E+02 -.111E+03 -.839E+03 0.332E+01 0.289E+02 -.168E+02 -.156E-03 -.202E-03 -.938E-04
-.783E+02 -.451E+02 0.115E+03 0.964E+02 0.565E+02 -.129E+03 -.180E+02 -.115E+02 0.136E+02 -.524E-03 -.187E-03 0.179E-02
-.326E+02 0.437E+02 0.344E+03 0.397E+02 -.562E+02 -.329E+03 -.708E+01 0.124E+02 -.158E+02 -.272E-03 -.302E-03 0.209E-02
-.617E+02 -.105E+03 -.485E+03 0.703E+02 0.129E+03 0.480E+03 -.863E+01 -.241E+02 0.556E+01 -.166E-03 -.436E-03 0.950E-03
-.397E-01 0.700E+02 0.696E+03 0.458E+00 -.869E+02 -.700E+03 -.324E+00 0.168E+02 0.342E+01 0.273E-03 -.305E-03 0.109E-02
0.106E+02 0.632E+02 -.127E+03 -.148E+02 -.790E+02 0.113E+03 0.530E+01 0.155E+02 0.123E+02 0.806E-04 0.137E-04 0.166E-02
0.556E+01 -.823E+02 0.643E+03 -.837E+01 0.102E+03 -.638E+03 0.274E+01 -.197E+02 -.511E+01 -.569E-03 -.241E-03 0.139E-02
-.469E+01 -.147E+03 -.323E+03 -.239E+01 0.168E+03 0.337E+03 0.708E+01 -.212E+02 -.138E+02 -.174E-03 -.329E-03 0.114E-02
-.309E+02 0.589E+02 0.146E+03 0.361E+02 -.741E+02 -.134E+03 -.528E+01 0.152E+02 -.119E+02 -.747E-03 0.180E-03 0.213E-02
0.183E+02 0.218E+03 -.898E+03 -.244E+02 -.241E+03 0.913E+03 0.613E+01 0.230E+02 -.154E+02 -.457E-04 0.655E-03 -.399E-04
-.149E+02 -.617E+02 0.290E+03 0.183E+02 0.780E+02 -.299E+03 -.339E+01 -.163E+02 0.895E+01 -.202E-03 0.212E-04 0.189E-02
0.792E+02 0.122E+03 -.991E+03 -.922E+02 -.124E+03 0.102E+04 0.130E+02 0.234E+01 -.286E+02 0.228E-03 0.509E-03 -.480E-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 -.303E-03 -.237E-03 0.331E-03
0.440E+02 -.578E+02 -.112E+03 -.552E+02 0.701E+02 0.127E+03 0.109E+02 -.122E+02 -.154E+02 -.195E-03 -.171E-03 0.152E-02
0.624E+02 0.447E+02 0.564E+03 -.783E+02 -.567E+02 -.578E+03 0.159E+02 0.121E+02 0.138E+02 -.524E-03 -.214E-03 0.194E-02
0.700E+01 0.515E+01 -.491E+03 -.767E+01 -.202E+02 0.480E+03 0.670E+00 0.150E+02 0.106E+02 -.299E-03 -.139E-03 0.853E-03
-.548E+02 0.820E+02 0.857E+03 0.504E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.168E+02 -.220E-03 0.574E-04 -.151E-03
-.610E+02 -.365E+02 0.803E+02 0.761E+02 0.485E+02 -.933E+02 -.151E+02 -.119E+02 0.129E+02 -.563E-03 0.244E-03 0.175E-02
-.507E+02 0.348E+02 0.359E+03 0.613E+02 -.466E+02 -.346E+03 -.106E+02 0.117E+02 -.135E+02 -.280E-03 0.484E-03 0.232E-02
-.103E+03 0.590E+02 -.646E+03 0.120E+03 -.671E+02 0.654E+03 -.178E+02 0.811E+01 -.788E+01 -.289E-03 0.364E-03 0.518E-03
0.446E+01 0.491E+02 0.702E+03 -.452E+01 -.641E+02 -.706E+03 0.158E+00 0.151E+02 0.361E+01 0.245E-03 -.221E-03 0.103E-02
0.493E+02 0.631E+02 -.183E+03 -.635E+02 -.764E+02 0.167E+03 0.132E+02 0.136E+02 0.173E+02 -.231E-03 0.186E-03 0.143E-02
0.123E+01 -.921E+02 0.655E+03 -.340E+01 0.113E+03 -.651E+03 0.209E+01 -.205E+02 -.415E+01 -.691E-03 0.422E-03 0.134E-02
0.262E+02 0.158E+02 -.390E+03 -.364E+02 -.924E+01 0.402E+03 0.102E+02 -.650E+01 -.121E+02 -.247E-03 0.236E-03 0.978E-03
-.359E+02 0.229E+02 0.127E+03 0.456E+02 -.303E+02 -.113E+03 -.970E+01 0.739E+01 -.145E+02 -.754E-03 -.103E-03 0.222E-02
0.746E+02 -.117E+03 -.651E+03 -.937E+02 0.119E+03 0.632E+03 0.192E+02 -.194E+01 0.190E+02 0.201E-03 -.826E-03 0.116E-02
-.236E+02 -.526E+02 0.302E+03 0.293E+02 0.658E+02 -.313E+03 -.570E+01 -.131E+02 0.113E+02 -.339E-03 0.654E-04 0.192E-02
0.256E+02 -.138E+03 -.837E+03 0.468E+01 0.123E+03 0.834E+03 -.304E+02 0.144E+02 0.385E+01 0.314E-03 -.634E-03 0.376E-03
0.697E+02 0.947E+02 -.913E+03 -.780E+02 -.981E+02 0.926E+03 0.842E+01 0.333E+01 -.133E+02 0.808E-03 0.640E-03 0.372E-03
0.459E+01 -.169E+02 -.504E+03 -.253E+02 0.423E+02 0.496E+03 0.207E+02 -.253E+02 0.723E+01 -.829E-04 -.140E-03 0.706E-03
-.853E+02 -.170E+03 -.942E+03 0.115E+03 0.164E+03 0.967E+03 -.298E+02 0.588E+01 -.244E+02 -.415E-03 -.726E-03 -.508E-03
-.109E+03 0.891E+01 -.922E+03 0.131E+03 0.222E+02 0.932E+03 -.221E+02 -.312E+02 -.102E+02 -.287E-03 -.723E-04 0.208E-03
0.761E+02 -.149E+03 -.682E+03 -.890E+02 0.171E+03 0.655E+03 0.129E+02 -.219E+02 0.272E+02 0.279E-03 -.486E-03 0.479E-03
-.108E+03 0.991E+02 -.915E+03 0.104E+03 -.134E+03 0.932E+03 0.455E+01 0.346E+02 -.162E+02 -.202E-03 0.162E-04 -.138E-02
0.160E+03 -.127E+03 -.853E+03 -.192E+03 0.142E+03 0.837E+03 0.329E+02 -.154E+02 0.162E+02 0.491E-03 -.120E-02 -.130E-02
-.122E+02 -.495E+02 0.134E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 0.197E-03 0.468E-03 -.849E-04
-.437E+02 -.177E+02 0.210E+03 0.476E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.430E-04 -.741E-04 -.183E-03
-.198E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 0.199E-03 0.239E-03 -.478E-04
-.432E+02 -.137E+02 0.211E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 0.444E-04 -.123E-06 -.212E-03
-.144E+02 -.492E+02 0.135E+03 0.166E+02 0.559E+02 -.134E+03 -.229E+01 -.675E+01 -.479E+00 0.351E-04 0.294E-03 -.138E-04
-.409E+02 -.152E+02 0.212E+03 0.441E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.738E+01 -.394E-05 -.888E-04 -.137E-03
-.169E+02 -.485E+02 0.136E+03 0.194E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 0.955E-05 0.172E-03 0.535E-04
-.417E+02 -.148E+02 0.212E+03 0.451E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.736E+01 -.248E-05 0.262E-04 -.151E-03
-.298E+02 0.406E+02 -.295E+02 0.353E+02 -.440E+02 0.249E+02 -.540E+01 0.339E+01 0.450E+01 -.683E-04 0.283E-04 0.151E-03
0.457E+02 0.540E+02 -.949E+02 -.515E+02 -.586E+02 0.915E+02 0.578E+01 0.462E+01 0.335E+01 0.526E-04 0.112E-03 0.503E-04
0.501E+02 -.747E+02 -.148E+03 -.552E+02 0.811E+02 0.148E+03 0.516E+01 -.643E+01 0.263E+00 0.227E-04 -.104E-03 -.650E-04
-.260E+02 0.752E+02 -.160E+03 0.284E+02 -.829E+02 0.161E+03 -.237E+01 0.776E+01 -.373E+00 -.172E-04 0.456E-04 0.293E-05
0.233E+02 -.687E+01 -.197E+03 -.274E+02 0.453E+01 0.204E+03 0.411E+01 0.235E+01 -.663E+01 0.265E-04 -.749E-04 -.994E-05
-.768E+02 -.539E+02 -.156E+03 0.832E+02 0.593E+02 0.157E+03 -.628E+01 -.544E+01 -.651E+00 -.517E-03 -.532E-03 -.247E-03
-.111E+02 -.123E+02 -.196E+03 0.137E+02 0.121E+02 0.203E+03 -.270E+01 0.163E+00 -.778E+01 0.762E-04 -.192E-03 -.596E-03
0.442E+02 -.657E+02 -.207E+03 -.466E+02 0.694E+02 0.213E+03 0.252E+01 -.380E+01 -.694E+01 0.143E-03 -.223E-03 -.114E-03
-----------------------------------------------------------------------------------------------
-.953E+02 -.797E+02 0.497E+02 0.355E-12 0.270E-12 0.128E-11 0.953E+02 0.797E+02 -.497E+02 0.180E-02 -.357E-02 0.953E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
1.19571 1.27654 9.04834 -0.049568 0.004777 0.047043
3.58959 1.21708 7.20073 -0.061334 -0.049913 0.027809
2.94643 0.87054 14.27096 -0.014934 0.031453 0.043458
0.92656 3.88259 3.51145 -0.025071 -0.003460 0.085411
0.85831 3.73111 10.84176 -0.212204 0.290494 -0.683946
3.37277 3.62283 5.36114 0.018197 0.009492 0.076128
3.32801 3.40221 12.58032 -0.014975 -0.039944 -0.073552
1.20356 6.15965 8.95365 -0.040652 -0.161182 0.092303
3.64701 6.09212 7.18926 0.037366 0.017990 0.112718
3.05790 5.81536 14.36280 0.038901 0.082967 0.051420
1.05408 8.74028 3.43899 0.016516 0.001130 0.093876
0.80825 8.54511 10.86511 0.157977 0.043347 -0.074966
3.45220 8.50379 5.35799 -0.001636 -0.043081 0.096648
3.30531 8.20807 12.61644 0.029218 0.020687 -0.029995
6.03615 1.69686 9.06506 0.064309 -0.091164 -0.220485
8.42030 0.97298 7.22532 0.068565 0.003629 0.002059
7.88902 1.21521 14.47496 0.052728 0.027021 0.019149
5.76205 3.60490 3.48479 0.011975 0.020021 0.081783
5.79472 4.14746 10.80471 -0.201968 0.895043 -0.322809
8.20043 3.39586 5.38124 0.033748 -0.002207 0.100582
8.11391 3.45234 12.56190 -0.011830 0.017616 0.005908
6.10805 6.62384 9.02796 -0.056716 -0.073635 0.118408
8.48264 5.90085 7.15209 -0.014299 0.030763 0.092125
7.92907 6.43783 15.32364 -0.012948 0.031605 0.056197
5.83325 8.48218 3.46283 -0.001067 0.013670 0.088349
5.69748 9.02149 10.85720 0.318181 -0.654087 0.490926
8.29882 8.29484 5.30974 0.010639 -0.017184 0.127617
8.13102 8.34881 12.78125 0.106768 0.044960 -0.014778
9.39007 3.80421 15.24670 -0.029322 -0.029073 -0.020103
5.25793 2.18054 15.30397 -0.021483 -0.036282 -0.039202
5.96202 4.81625 16.89780 0.025031 0.082942 0.098618
0.64439 0.17696 2.42622 -0.010910 -0.009273 -0.032600
0.74100 0.30869 10.27768 -0.135015 0.047864 -0.156894
2.88448 2.37469 6.29324 -0.005271 0.042039 -0.022516
2.96304 1.82770 12.93508 0.026253 -0.051051 0.047034
1.45151 2.64674 2.52576 0.005963 0.007704 -0.041777
1.46876 2.72366 9.72716 -0.032514 -0.082342 -0.057869
4.02164 4.79926 6.28100 0.008595 -0.111145 -0.061029
3.41966 4.29747 13.93769 0.007409 -0.025047 0.014314
4.47974 3.03892 4.31776 0.056707 -0.021568 -0.052196
4.31661 3.68215 11.26569 -0.476311 -0.681830 1.290798
2.11706 4.27240 4.55941 -0.072247 0.018641 -0.055807
1.87722 3.95303 12.04700 -0.003659 -0.000674 -0.003186
2.55190 0.71329 8.35220 0.041509 0.001973 -0.030594
1.45642 0.71639 14.92044 0.006708 -0.007665 -0.052986
0.08341 1.43866 7.87971 -0.020301 0.030874 -0.046427
8.73078 2.27189 15.42653 -0.037736 0.019736 -0.016531
0.44175 5.09899 2.57529 0.004570 -0.002308 -0.019167
0.63773 5.16482 10.10864 -0.232041 0.112320 -0.324752
2.95125 7.26048 6.28911 -0.024932 0.084144 -0.069726
3.59013 6.69957 13.09409 0.008926 -0.069885 0.019121
1.56248 7.45987 2.50371 0.001872 -0.012750 -0.033900
1.35048 7.61258 9.66019 -0.016085 0.094611 0.106864
4.05657 9.69745 6.29069 0.017136 -0.063286 -0.044796
3.63607 9.19970 13.86741 -0.009674 -0.001138 0.006377
4.59099 7.91576 4.35308 0.062880 0.008200 -0.045455
4.23281 8.50859 11.33557 0.371535 0.266494 -0.451496
2.22236 9.13945 4.50719 -0.069862 0.020676 -0.057672
1.76062 8.48542 12.18270 -0.000456 -0.004603 -0.002812
2.64685 5.65476 8.40204 0.017051 0.022790 -0.051847
0.22681 6.28753 7.66557 0.012122 0.047705 -0.047004
9.03688 5.30545 15.88962 0.029813 -0.030777 -0.023591
5.38392 9.65427 2.45359 0.028707 -0.019166 -0.028869
5.55520 0.81078 10.34841 0.084235 -0.039849 0.241600
7.91224 1.92803 6.01403 -0.023899 0.064054 -0.029588
7.59798 1.97128 13.04417 -0.013199 -0.003150 -0.016857
6.28554 2.33641 2.54176 -0.006981 -0.005816 -0.033693
6.36658 3.19261 9.61539 0.062878 -0.049972 0.200013
8.51294 4.36385 6.64820 -0.005894 -0.107803 -0.089812
8.92380 4.19787 13.73322 0.019981 0.018005 0.027930
9.44878 3.23774 4.36018 0.094032 -0.016571 -0.078724
9.16950 3.21020 11.41731 1.065845 -0.322509 -1.700509
6.92645 3.97821 4.56292 -0.072115 0.021658 -0.052489
6.82855 4.26496 12.05561 0.006811 -0.000680 0.018850
7.34095 0.97883 8.43504 -0.099710 0.032260 0.065645
6.47540 1.03038 15.30392 0.034667 -0.043386 -0.025567
4.89956 1.84076 7.92183 0.038568 0.016199 0.052777
3.80640 1.48353 15.53111 -0.020598 -0.047947 -0.023669
5.34721 4.79373 2.48188 0.013792 0.008960 -0.047584
5.67529 5.67096 10.26805 -0.193237 0.028388 -0.326110
7.99725 6.80777 5.89551 -0.018501 0.076214 -0.070090
8.02413 7.01583 13.76257 0.000174 -0.015306 0.024718
6.32564 7.19929 2.52386 0.009428 0.001739 -0.030736
6.26555 8.12359 9.63228 -0.016465 0.118491 -0.053054
8.61515 9.23336 6.60173 0.006489 -0.074345 -0.061184
8.57834 9.54639 13.93548 -0.000599 0.015896 -0.040748
9.54610 8.16156 4.28925 0.094338 -0.005270 -0.074068
9.07397 8.10290 11.39116 -1.019252 0.246134 2.100794
7.02883 8.89158 4.49465 -0.085645 0.052740 -0.077322
6.70099 8.85136 12.16827 -0.028767 0.024084 0.002861
7.51065 6.08997 8.43386 0.002164 -0.015822 -0.031192
6.50215 5.68784 15.59911 0.052914 -0.037470 -0.006241
5.01577 6.66898 7.83504 -0.035191 0.015132 -0.084287
3.91708 5.99669 15.72805 -0.132158 0.247798 0.247617
5.41366 3.36377 16.38267 0.064064 -0.042678 -0.001430
5.26269 2.71221 13.73827 -0.006259 0.024417 -0.021219
8.15850 7.65971 16.40110 -0.010573 -0.000004 -0.037714
1.17468 3.59678 15.75173 -0.004687 -0.023240 0.000264
1.52002 6.32272 14.57913 -0.048655 0.012437 -0.040280
7.22281 4.41483 17.89850 0.030755 -0.068797 -0.009847
4.90999 5.59581 17.92439 0.125870 -0.054868 0.034647
0.95210 1.12076 2.52247 -0.001054 -0.003722 0.005030
1.89314 2.93082 1.70904 0.006756 -0.012185 0.018216
0.88183 5.99330 2.57623 -0.000560 -0.007540 0.010403
1.99364 7.70856 1.66965 0.000998 -0.009885 0.033733
5.71907 0.84666 2.54068 0.000966 -0.013001 -0.012649
6.66177 2.60193 1.68657 0.001548 -0.006325 0.023157
5.72170 5.71592 2.54705 0.005360 -0.006320 0.007813
6.71525 7.45201 1.67072 0.007590 -0.012780 0.030110
5.95510 2.27251 13.19525 0.037131 0.025322 -0.017893
0.77456 0.15941 14.49407 0.017388 0.021806 0.003187
7.53700 8.40609 16.34341 0.052105 -0.013090 0.021321
1.43966 2.65369 15.78281 0.009865 0.029122 0.001765
1.04912 6.02503 15.38075 -0.043352 0.012653 -0.005061
7.93733 5.06826 17.95970 0.121965 -0.018708 -0.008027
5.25131 5.56333 18.83565 -0.019745 -0.034601 -0.044387
3.59046 6.45357 16.52274 0.057569 -0.099528 -0.202126
-----------------------------------------------------------------------------------
total drift: 0.028503 -0.025689 0.065106
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -846.5209268573 eV
energy without entropy= -846.6711401501 energy(sigma->0) = -846.57099795
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 8.0 %
volume of typ 2: 5.1 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.618 0.980 0.517 2.115
2 0.619 0.978 0.513 2.110
3 0.630 0.981 0.498 2.108
4 0.627 0.982 0.504 2.113
5 0.624 0.998 0.531 2.153
6 0.619 0.975 0.509 2.103
7 0.607 0.932 0.476 2.015
8 0.620 0.983 0.518 2.121
9 0.619 0.978 0.513 2.111
10 0.632 0.996 0.510 2.138
11 0.627 0.983 0.505 2.115
12 0.621 0.985 0.519 2.124
13 0.619 0.974 0.508 2.102
14 0.628 1.001 0.529 2.158
15 0.620 0.983 0.518 2.121
16 0.618 0.984 0.522 2.123
17 0.619 0.946 0.471 2.036
18 0.629 0.982 0.501 2.112
19 0.623 0.988 0.520 2.131
20 0.617 0.981 0.520 2.118
21 0.636 1.033 0.558 2.227
22 0.619 0.988 0.526 2.133
23 0.621 0.988 0.524 2.133
24 0.617 0.933 0.458 2.009
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 0.598 0.883 0.424 1.904
29 0.622 0.951 0.470 2.043
30 0.624 0.971 0.492 2.086
31 0.618 0.941 0.464 2.023
32 1.239 2.973 0.009 4.220
33 1.232 2.999 0.005 4.237
34 1.234 2.988 0.006 4.228
35 1.237 2.972 0.006 4.215
36 1.238 2.972 0.010 4.220
37 1.234 2.999 0.006 4.239
38 1.232 2.996 0.005 4.234
39 1.238 3.000 0.006 4.245
40 1.235 2.990 0.006 4.230
41 1.234 2.978 0.005 4.217
42 1.234 2.991 0.005 4.230
43 1.238 3.004 0.006 4.249
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 1.236 2.958 0.006 4.200
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 2.993 0.006 4.238
52 1.238 2.972 0.010 4.219
53 1.233 3.002 0.005 4.240
54 1.233 2.993 0.005 4.231
55 1.241 2.983 0.007 4.231
56 1.235 2.990 0.006 4.231
57 1.232 3.006 0.005 4.244
58 1.234 2.992 0.005 4.231
59 1.234 2.997 0.005 4.236
60 1.235 2.990 0.006 4.231
61 1.233 3.001 0.005 4.240
62 1.241 2.953 0.006 4.200
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 1.242 2.989 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 1.241 2.998 0.007 4.246
71 1.230 3.005 0.005 4.240
72 1.233 3.021 0.006 4.259
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 2.953 0.006 4.199
77 1.231 3.006 0.005 4.241
78 1.242 2.972 0.007 4.221
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 2.963 0.004 4.196
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 2.945 0.005 4.183
87 1.229 3.008 0.004 4.242
88 1.238 2.952 0.005 4.195
89 1.233 2.993 0.005 4.232
90 1.229 2.983 0.004 4.217
91 1.231 3.009 0.005 4.245
92 1.239 2.971 0.006 4.216
93 1.230 3.008 0.005 4.243
94 1.241 2.981 0.010 4.232
95 1.228 3.002 0.004 4.234
96 1.246 2.978 0.011 4.234
97 1.244 2.952 0.011 4.207
98 1.246 2.956 0.011 4.213
99 1.244 2.962 0.010 4.216
100 1.244 2.954 0.011 4.209
101 1.248 2.944 0.011 4.203
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 0.147 0.006 0.000 0.154
112 0.152 0.006 0.000 0.159
113 0.148 0.006 0.000 0.154
114 0.150 0.006 0.000 0.156
115 0.154 0.006 0.000 0.160
116 0.154 0.006 0.000 0.160
117 0.150 0.006 0.000 0.156
--------------------------------------------------
tot 108.14 239.29 16.10 363.53
total amount of memory used by VASP MPI-rank0 426140. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 12074. 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): 1059.495
User time (sec): 853.504
System time (sec): 205.991
Elapsed time (sec): 1060.212
Maximum memory used (kb): 946968.
Average memory used (kb): N/A
Minor page faults: 343229
Major page faults: 0
Voluntary context switches: 24711