vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.02.24 20:06:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Optical spectra QuasiParticle G0W0 Si23N3O61H13 from job 1277
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
NELMIN = 2
EDIFF = 1e-08
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
LSELFENERGY = .FALSE.
ALGO = EVGW0
LMAXFOCKAE = 4
NELMGW = 1
NBANDSGW = 294
NOMEGA = 50
ISPIN = 1
INIWAV = 1
ISTART = 1
NBANDS = 1764
ICHARG = 0
LOPTICS = .TRUE.
LPEAD = .TRUE.
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 0
SIGMA = 0.02
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 0.32 0.75 1.11 0.73
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
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
POTCAR: PAW_PBE N 08Apr2002
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 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE H 15Jun2001 :
energy of atom 1 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: Optical spectra QuasiParticle G0W0 Si23N
positions in direct lattice
No initial velocities read in
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The default for ENCUTGWSOFT is different in this version of VASP. |
| If you wish to obtain identical results as using pre vasp.6.3 |
| please manually set ENCUTGWSOFT =266.667 in the INCAR file. |
| |
-----------------------------------------------------------------------------
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 0.740 0.077 0.283- 49 0.97
2 0.488 0.533 0.103- 23 1.47
3 0.388 0.097 0.768- 74 1.04
4 0.634 0.717 0.652- 97 0.98
5 0.234 0.979 0.364- 77 0.98
6 0.318 0.336 0.480- 78 0.99
7 0.579 0.457 0.402- 84 1.02
8 0.978 0.437 0.348- 80 1.00
9 0.473 0.905 0.810- 36 1.47
10 0.834 0.755 0.622- 62 0.99
11 0.864 0.059 0.503- 82 0.99
12 0.081 0.439 0.020- 68 0.99
13 0.932 0.273 0.244- 40 1.00
14 0.940 0.417 0.697- 60 1.20 72 1.34 32 1.92
15 0.859 0.028 0.978- 37 1.70 29 1.73 21 1.86
16 0.629 0.624 0.882- 71 1.19 99 1.44
17 0.156 0.099 0.766- 45 1.62 89 1.62 59 1.63 53 1.67
18 0.948 0.765 0.274- 65 1.60 96 1.62 48 1.64 69 1.65
19 0.547 0.275 0.607- 83 1.62 58 1.63 70 1.66 90 1.73
20 0.011 0.849 0.547- 65 1.59 62 1.60 87 1.62 92 1.66
21 0.737 0.103 0.073- 49 1.66 94 1.74 95 1.76 52 1.77 15 1.86
22 0.680 0.710 0.369- 96 1.68 47 1.69 42 1.72 85 1.74 54 1.86
23 0.611 0.563 0.153- 2 1.47 46 1.61 85 1.64 50 1.67
24 0.456 0.164 0.970- 95 1.57 64 1.62 86 1.63 74 1.85
25 0.666 0.041 0.568- 82 1.61 83 1.65 100 1.67 63 1.69
26 0.168 0.468 0.434- 78 1.63 80 1.63 81 1.65 57 1.66
27 0.832 0.378 0.096- 46 1.62 52 1.62 40 1.64 73 1.70
28 0.119 0.099 0.499- 77 1.61 89 1.63 92 1.65 88 1.73
29 0.958 0.918 0.039- 69 1.63 56 1.65 75 1.72 15 1.73
30 0.868 0.559 0.887- 73 1.67 99 1.70 51 1.76 72 1.81 61 1.84
31 0.222 0.038 0.077- 56 1.63 91 1.64 66 1.64 86 1.70
32 0.792 0.335 0.750- 51 1.58 41 1.60 58 1.61 14 1.92
33 0.247 0.716 0.526- 87 1.63 57 1.63 43 1.65 79 1.69
34 0.333 0.814 0.082- 67 1.59 98 1.61 55 1.64 66 1.69
35 0.207 0.656 0.260- 81 1.62 98 1.62 48 1.64 43 1.66
36 0.342 0.866 0.809- 9 1.47 55 1.63 93 1.68 53 1.69
37 0.882 0.064 0.826- 45 1.63 41 1.63 76 1.69 15 1.70
38 0.225 0.281 0.996- 68 1.59 59 1.67 64 1.67 91 1.67
39 0.611 0.831 0.142- 94 1.59 67 1.62 47 1.63 50 1.65
40 0.920 0.361 0.219- 13 1.00 27 1.64
41 0.856 0.207 0.783- 32 1.60 37 1.63
42 0.650 0.626 0.501- 97 1.46 22 1.72
43 0.257 0.744 0.376- 33 1.65 35 1.66
44 0.005 0.144 0.306- 88 1.36
45 0.025 0.030 0.788- 17 1.62 37 1.63
46 0.703 0.449 0.122- 23 1.61 27 1.62
47 0.594 0.815 0.292- 39 1.63 22 1.69
48 0.063 0.680 0.220- 18 1.64 35 1.64
49 0.754 0.141 0.221- 1 0.97 21 1.66
50 0.666 0.696 0.096- 39 1.65 23 1.67
51 0.765 0.440 0.848- 32 1.58 30 1.76
52 0.803 0.247 0.030- 27 1.62 21 1.77
53 0.272 0.998 0.763- 17 1.67 36 1.69
54 0.735 0.846 0.459- 100 1.45 22 1.86
55 0.282 0.817 0.939- 36 1.63 34 1.64
56 0.098 0.976 0.017- 31 1.63 29 1.65
57 0.209 0.571 0.541- 33 1.63 26 1.66
58 0.685 0.322 0.647- 32 1.61 19 1.63
59 0.181 0.208 0.867- 17 1.63 38 1.67
60 0.015 0.375 0.626- 14 1.20
61 0.973 0.692 0.896- 75 1.42 30 1.84
62 0.919 0.784 0.643- 10 0.99 20 1.60
63 0.674 0.038 0.724- 76 1.50 25 1.69
64 0.380 0.292 0.992- 24 1.62 38 1.67
65 1.000 0.812 0.404- 20 1.59 18 1.60
66 0.268 0.926 0.170- 31 1.64 34 1.69
67 0.477 0.839 0.074- 34 1.59 39 1.62
68 0.169 0.417 0.010- 12 0.99 38 1.59
69 0.933 0.889 0.185- 29 1.63 18 1.65
70 0.468 0.378 0.526- 84 1.50 19 1.66
71 0.558 0.689 0.828- 16 1.19
72 0.968 0.521 0.759- 14 1.34 30 1.81
73 0.917 0.482 0.012- 30 1.67 27 1.70
74 0.461 0.151 0.799- 3 1.04 90 1.48 24 1.85
75 0.936 0.766 0.998- 61 1.42 29 1.72
76 0.795 0.972 0.734- 63 1.50 37 1.69
77 0.238 0.044 0.427- 5 0.98 28 1.61
78 0.228 0.333 0.465- 6 0.99 26 1.63
79 0.381 0.753 0.598- 93 1.50 33 1.69
80 0.018 0.474 0.423- 8 1.00 26 1.63
81 0.228 0.513 0.301- 35 1.62 26 1.65
82 0.782 0.099 0.495- 11 0.99 25 1.61
83 0.548 0.136 0.551- 19 1.62 25 1.65
84 0.556 0.368 0.420- 7 1.02 70 1.50
85 0.607 0.583 0.304- 23 1.64 22 1.74
86 0.355 0.054 0.994- 24 1.63 31 1.70
87 0.150 0.812 0.589- 20 1.62 33 1.63
88 0.036 0.205 0.412- 44 1.36 28 1.73
89 0.161 0.162 0.629- 17 1.62 28 1.63
90 0.452 0.273 0.736- 74 1.48 19 1.73
91 0.192 0.182 0.111- 31 1.64 38 1.67
92 0.007 0.002 0.536- 28 1.65 20 1.66
93 0.329 0.736 0.726- 79 1.50 36 1.68
94 0.684 0.953 0.103- 39 1.59 21 1.74
95 0.595 0.147 0.007- 24 1.57 21 1.76
96 0.819 0.695 0.302- 18 1.62 22 1.68
97 0.703 0.667 0.618- 4 0.98 42 1.46
98 0.295 0.683 0.141- 34 1.61 35 1.62
99 0.755 0.665 0.862- 16 1.44 30 1.70
100 0.628 0.898 0.522- 54 1.45 25 1.67
LATTYP: Found a simple cubic cell.
ALAT = 10.7978439800
Lattice vectors:
A1 = ( 10.7978439800, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.7978439800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.7978439800)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic 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 : 1258.9577
direct lattice vectors reciprocal lattice vectors
10.797843980 0.000000000 0.000000000 0.092611081 0.000000000 0.000000000
0.000000000 10.797843980 0.000000000 0.000000000 0.092611081 0.000000000
0.000000000 0.000000000 10.797843980 0.000000000 0.000000000 0.092611081
length of vectors
10.797843980 10.797843980 10.797843980 0.092611081 0.092611081 0.092611081
position of ions in fractional coordinates (direct lattice)
0.740487200 0.076897100 0.283150910
0.488344910 0.533358650 0.102620590
0.387849110 0.097295810 0.767543620
0.634486000 0.717294110 0.652323100
0.234252630 0.979366770 0.364249480
0.317594510 0.335972010 0.480193070
0.578555710 0.457447280 0.402472940
0.978176090 0.437199490 0.348092930
0.472614470 0.905002640 0.810481440
0.834440930 0.755266270 0.621742150
0.863777210 0.059264490 0.502992130
0.081020690 0.438681000 0.019777940
0.932459740 0.272591760 0.243563880
0.939997110 0.417290700 0.696525030
0.859295800 0.028439220 0.977871970
0.629285800 0.624469990 0.881652100
0.155872330 0.099467840 0.766044940
0.948451930 0.764805330 0.273934730
0.547441920 0.275180970 0.606809100
0.010887150 0.848633000 0.546737720
0.737053960 0.102869160 0.073114200
0.679556080 0.710011020 0.369472830
0.611364650 0.563179600 0.152963060
0.455632560 0.164263350 0.969599590
0.665948110 0.040688440 0.568139280
0.168287140 0.468236020 0.434215730
0.832366630 0.378271270 0.096014640
0.118903450 0.099148070 0.498665560
0.958395000 0.918441210 0.039327100
0.868187490 0.558999020 0.887282950
0.222263910 0.037561890 0.077257960
0.791775420 0.335302430 0.749513790
0.247114940 0.716081090 0.525900810
0.332636530 0.813681840 0.082307460
0.207017180 0.655719190 0.260122900
0.342089200 0.866063940 0.809259930
0.882333380 0.063770400 0.825869930
0.225357840 0.280922110 0.996328970
0.611186590 0.831436360 0.142057890
0.920208130 0.360934730 0.218792360
0.856090710 0.206611330 0.783326960
0.650486490 0.625881450 0.501093520
0.256628020 0.744058180 0.376309930
0.005319050 0.144249580 0.306259790
0.024635780 0.029965900 0.788151610
0.702959760 0.448983770 0.122398010
0.593507910 0.815298960 0.291530500
0.062523370 0.680292550 0.220088060
0.753782500 0.140862070 0.221200640
0.665825590 0.696003800 0.096153140
0.764698840 0.439923510 0.847686740
0.803109270 0.246581430 0.029863140
0.272041880 0.997898270 0.763310340
0.735209100 0.845921570 0.459474060
0.281906110 0.817167380 0.938751530
0.097948960 0.976086850 0.016739450
0.209203320 0.570644840 0.541019300
0.685031330 0.322044800 0.646735580
0.180947210 0.208491380 0.867267710
0.015443250 0.375115600 0.626467830
0.973406300 0.692328740 0.896098560
0.919208280 0.784124330 0.642994040
0.673771420 0.038294860 0.724093210
0.379816370 0.292196910 0.992166520
0.999747820 0.812117190 0.404181460
0.268352720 0.926425910 0.169576900
0.477320490 0.838623470 0.073816570
0.169279270 0.416562690 0.010114240
0.933189610 0.888535550 0.184914620
0.467574620 0.378496690 0.526206840
0.557658170 0.688828320 0.828202560
0.968195030 0.520887940 0.758544090
0.916572300 0.481515390 0.011684090
0.460830360 0.151338880 0.799054830
0.935695850 0.766134450 0.997929140
0.795238820 0.972189100 0.733625630
0.237627490 0.044393250 0.426977820
0.227631130 0.333239290 0.464759970
0.381011000 0.752722300 0.597682730
0.017981300 0.474091860 0.422919790
0.227648160 0.512744420 0.300566510
0.781537440 0.099354350 0.495052140
0.547754000 0.135504010 0.550963650
0.555635590 0.367692310 0.419585680
0.606833470 0.582548290 0.303518480
0.355008080 0.053878190 0.994297880
0.150294710 0.812481590 0.589409890
0.036486920 0.205498020 0.411993610
0.161130440 0.161760790 0.629333560
0.452206040 0.272665110 0.735647680
0.192441760 0.182132960 0.111258800
0.007334650 0.002327680 0.536480660
0.328870400 0.735885640 0.725646790
0.684343920 0.953189130 0.103415130
0.595171670 0.147070500 0.007216070
0.819217620 0.694519830 0.302351070
0.702727800 0.667157170 0.618432730
0.294804730 0.682680150 0.141490400
0.754821410 0.665363320 0.861547260
0.628034150 0.897669050 0.522179270
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046305540 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.046305540 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046305540 0.000000000 0.000000000 0.500000000
Length of vectors
0.046305540 0.046305540 0.046305540
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046306 0.000000 0.000000 1.000000
0.000000 0.046306 0.000000 1.000000
0.000000 0.000000 0.046306 1.000000
0.046306 0.046306 0.000000 1.000000
0.000000 0.046306 0.046306 1.000000
0.046306 0.000000 0.046306 1.000000
0.046306 0.046306 0.046306 1.000000
Subroutine IBZKPT_HF returns following result:
==============================================
Found 8 k-points in 1st BZ
the following 8 k-points will be used (e.g. in the exchange kernel)
Following reciprocal coordinates: # in IRBZ
0.000000 0.000000 0.000000 0.12500000 1 t-inv F
0.500000 0.000000 0.000000 0.12500000 2 t-inv F
0.000000 0.500000 0.000000 0.12500000 3 t-inv F
0.000000 0.000000 0.500000 0.12500000 4 t-inv F
0.500000 0.500000 0.000000 0.12500000 5 t-inv F
0.000000 0.500000 0.500000 0.12500000 6 t-inv F
0.500000 0.000000 0.500000 0.12500000 7 t-inv F
0.500000 0.500000 0.500000 0.12500000 8 t-inv F
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 1764
number of dos NEDOS = 301 number of ions NIONS = 100
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 157464
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4381
dimension x,y,z NGX = 54 NGY = 54 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108
support grid NGXF= 108 NGYF= 108 NGZF= 108
ions per type = 13 3 23 61
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.63, 16.63, 16.63 a.u.
SYSTEM = Optical spectra QuasiParticle G0W0 Si23N
POSCAR = Optical spectra QuasiParticle G0W0 Si23N
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 1 job : 0-new 1-cont 2-samecut
ICHARG = 0 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. 17.61 17.61 17.61*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= 0 # of ELM steps
EDIFF = 0.1E-07 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
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 = 0 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 3 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= -0.266E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 1.00 14.00 28.09 16.00
Ionic Valenz
ZVAL = 1.00 5.00 4.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.32 0.75 1.11 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 486.0000 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 = 0; SIGMA = 0.02 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 = 0.14E-11 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.59 84.96
Fermi-wavevector in a.u.,A,eV,Ry = 1.192019 2.252589 19.332647 1.420909
Thomas-Fermi vector in A = 2.328067
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
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
EXXOEP = 0 0=HF, 1=EXX-LHF (local Hartree Fock) 2=EXX OEP
LHFCALC = T Hartree Fock is set to
LSYMGRAD= F symmetrize gradient (conserves proper symmetry)
PRECFOCK=normal Normal, Fast or Accurate (Low or Medium for compatibility)
LRHFCALC= F long range Hartree Fock
LRSCOR = F long range correlation only (use DFT for short range part)
LTHOMAS = F Thomas Fermi screening in HF
LMODELHF= F short range full HF, long range fraction AEXX
FOCKCORR= 2 mode to apply convergence corrections
LFOCKACE= T use Adeptively-Compressed-Exchange operator
ENCUT4O = -1.0 cutoff for four orbital integrals eV
LMAXFOCK= 4 L truncation for augmentation on plane wave grid
LMAXFOCKAE= 4 L truncation for all-electron charge restoration on plane wave grid
NMAXFOCKAE= 1 number of basis functions for all-electron charge restoration
LFOCKAEDFT= F apply the AE augmentation even for DFT
NKREDX = 1 reduce k-point grid by
NKREDY = 1 reduce k-point grid by
NKREDZ = 1 reduce k-point grid by
SHIFTRED= F shift reduced grid of Gamma
HFKIDENT= F idential grid for each k-point
ODDONLY = F use only odd q-grid points
EVENONLY= F use only even q-grid points
HFALPHA = -1.0000 decay constant for conv. correction
MCALPHA = 0.0000 extent of test-charge in conv. correction in multipole expansion
AEXX = 1.0000 exact exchange contribution
HFSCREEN= 0.0000 screening length (either q_TF or 0.3 A-1)
HFSCREENC= 0.0000 screening length for correlation (either q_TF or 0.3 A-1)
HFRCUT = 0.0000 spherical cutoff for potential kernel
ALDAX = 0.0000 LDA exchange part
AGGAX = 0.0000 GGA exchange part
ALDAC = 0.0000 LDA correlation
AGGAC = 0.0000 GGA correlation
ENCUTFOCK= -1.0 apply spherical cutoff to Coloumb kernel
NBANDSGWLOW= 1 first orbital included in HF term
NBLOCK_FOCK= 64 blocking factor in FOCK_ACC
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
Response functions by sum over occupied states:
ALGO = EVGW0 selected many-body perturbation algorithm
LFINITE_TEMPERATURE = F use finite temperature formalism
LFXC = F include DFT xc kernel in TD-HF and W
LADDER = F particle hole ladder diagrams for BSE/TD-HF and W (Nano-quanta)
LRPAFORCE = F calculate RPA forces
LHARTREE = T include Hartree terms (bubbles-RPA) in BSE/TD-HF
IBSE = 0 BSE modus: 0 exact, 1 time-evolution (store matrix), 10 time-evolution (implicit)
KPOINT = -1 0 0 0 k-point index at which BSE equation is solved (and G at which response is eval.)
LTRIPLET = F triplet instead of singlet excitation (BSE only)
LRSRPA = F range separated RPA (total - short) in ACFDT
LTCTC = F use test-charge test-charge for self-energy (with ALGO=QPBSE)
LTCTE = F use test-charge test-electron dielectric function
LTETE = F use test-electron test-electron dielectric function
LFXCEPS = F determine f_xc=epsilon-1/Xi Sharma and Gross kernel
LFXHEG = F model exchange using f_x(G,k_F) from free electron gas
NATURALO = 2 0 natural orbitals, 1 only virtual, 2 only occupied-virtual rotation
LHOLEGF = F use holes in self-consistent GW
L2ORDER = F 2nd order terms only
LDMP1 = F first order term in ACFDT routine is calculated
LMP2LT = F use LT MP2
LSMP2LT = F use stochastic LT MP2
LGWLF = F use W potentials for exchange like diagrams
ENCUTGW = 266.7 cutoff for response function in eV
ENCUTGWSOFT = 213.3 soft cutoff for Coulomb kernel in GW response function in eV
ENCUTLF = -1.0 cutoff for local field effects
LESF_SPLINES = F tricubic splines for electronic structure factor S(q+G)
LMAXMP2 = -1 maximum L for one center terms
SCISSOR = 0.0 scissor correction
NOMEGA = 50 number of frequencies
NOMEGAR = 50 number of frequencies along real axis
NBANDSGW = 294 number of bands for which selfenergy shift is calculated
NBANDSGWLOW = 1 lowest band included in GW (to exclude core correlation)
NBANDSO = -1 number of bands for electron-hole treatment (occupied)
NBANDSV = -1 number of bands for electron-hole treatment (virtual)
NELM = 1 number of iterations in solving QP/BSE equation
NELMHF = 1 number of iterations in the inner HF iteration
DIM = 3 dimensionality of system (0=0D molecules, 3=3D)
IEPSILON = 4 cartesion direction for which dielectric function is calculated (4=all)
ANTIRES = 0 antiresonant part (0) no TDA (1) w=0 exact (2) accurate
OMEGAMAX = -30.0 maximum frequency
OMEGAMIN = -30.0 minimum frequency
OMEGATL =-200.0 maximum frequency of tail
OMEGAGRID = 0 grid type (0 default)
CSHIFT = -0.1 complex shift used in evaluation of response functions
LSELFENERGY = F calculate selfenergy instead of QP shifts
LSPECTRAL = T use spectral functions
LSPECTRALGW = F use spectral functions to calculate int dz G(w-z) W(z) (more accurate)
LSINGLES = F calculate the singles contribution to the correlation energy
LFERMIGW = F update Fermi-energy in the Greens function
ODDONLYGW = F avoid all even points for polarizability
EVENONLYGW = F avoid all odd points for polarizability
NKREDLFX = 1 NKREDLFY = 1 NKREDLFZ = 1
TELESCOPE = 0 use telescope k-point sampling
NTAUPAR = -1 number of TAU groups used in imaginary time calculation
NOMEGAPAR = -1 number of OMEGA groups used in imaginary frequency calculation
DAMP_NEWTON =0.8000 damping for Newton step for position update when RPA forces are used
PEAD related settings:
LPEAD = T switch on PEAD
IPEAD = 4 finite difference order for dpsi/dk
LCALCPOL = F calculate macroscopic polarization
LCALCEPS = F calculate dielectric tensor
EFIELD_PEAD= 0.0000 0.0000 0.0000
SKIP_EDOTP = F
LRPA = F
SKIP_SCF = F
--------------------------------------------------------------------------------------------------------
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 1521
reciprocal 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)
Gauss-broadening in eV SIGMA = 0.02
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1258.96
direct lattice vectors reciprocal lattice vectors
10.797843980 0.000000000 0.000000000 0.092611081 0.000000000 0.000000000
0.000000000 10.797843980 0.000000000 0.000000000 0.092611081 0.000000000
0.000000000 0.000000000 10.797843980 0.000000000 0.000000000 0.092611081
length of vectors
10.797843980 10.797843980 10.797843980 0.092611081 0.092611081 0.092611081
old parameters found on file WAVECAR:
energy-cutoff : 400.00
volume of cell : 1258.96
direct lattice vectors reciprocal lattice vectors
10.797843980 0.000000000 0.000000000 0.092611081 0.000000000 0.000000000
0.000000000 10.797843980 0.000000000 0.000000000 0.092611081 0.000000000
0.000000000 0.000000000 10.797843980 0.000000000 0.000000000 0.092611081
length of vectors
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04630554 0.00000000 0.00000000 0.125
0.00000000 0.04630554 0.00000000 0.125
0.00000000 0.00000000 0.04630554 0.125
0.04630554 0.04630554 0.00000000 0.125
0.00000000 0.04630554 0.04630554 0.125
0.04630554 0.00000000 0.04630554 0.125
0.04630554 0.04630554 0.04630554 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.74048720 0.07689710 0.28315091
0.48834491 0.53335865 0.10262059
0.38784911 0.09729581 0.76754362
0.63448600 0.71729411 0.65232310
0.23425263 0.97936677 0.36424948
0.31759451 0.33597201 0.48019307
0.57855571 0.45744728 0.40247294
0.97817609 0.43719949 0.34809293
0.47261447 0.90500264 0.81048144
0.83444093 0.75526627 0.62174215
0.86377721 0.05926449 0.50299213
0.08102069 0.43868100 0.01977794
0.93245974 0.27259176 0.24356388
0.93999711 0.41729070 0.69652503
0.85929580 0.02843922 0.97787197
0.62928580 0.62446999 0.88165210
0.15587233 0.09946784 0.76604494
0.94845193 0.76480533 0.27393473
0.54744192 0.27518097 0.60680910
0.01088715 0.84863300 0.54673772
0.73705396 0.10286916 0.07311420
0.67955608 0.71001102 0.36947283
0.61136465 0.56317960 0.15296306
0.45563256 0.16426335 0.96959959
0.66594811 0.04068844 0.56813928
0.16828714 0.46823602 0.43421573
0.83236663 0.37827127 0.09601464
0.11890345 0.09914807 0.49866556
0.95839500 0.91844121 0.03932710
0.86818749 0.55899902 0.88728295
0.22226391 0.03756189 0.07725796
0.79177542 0.33530243 0.74951379
0.24711494 0.71608109 0.52590081
0.33263653 0.81368184 0.08230746
0.20701718 0.65571919 0.26012290
0.34208920 0.86606394 0.80925993
0.88233338 0.06377040 0.82586993
0.22535784 0.28092211 0.99632897
0.61118659 0.83143636 0.14205789
0.92020813 0.36093473 0.21879236
0.85609071 0.20661133 0.78332696
0.65048649 0.62588145 0.50109352
0.25662802 0.74405818 0.37630993
0.00531905 0.14424958 0.30625979
0.02463578 0.02996590 0.78815161
0.70295976 0.44898377 0.12239801
0.59350791 0.81529896 0.29153050
0.06252337 0.68029255 0.22008806
0.75378250 0.14086207 0.22120064
0.66582559 0.69600380 0.09615314
0.76469884 0.43992351 0.84768674
0.80310927 0.24658143 0.02986314
0.27204188 0.99789827 0.76331034
0.73520910 0.84592157 0.45947406
0.28190611 0.81716738 0.93875153
0.09794896 0.97608685 0.01673945
0.20920332 0.57064484 0.54101930
0.68503133 0.32204480 0.64673558
0.18094721 0.20849138 0.86726771
0.01544325 0.37511560 0.62646783
0.97340630 0.69232874 0.89609856
0.91920828 0.78412433 0.64299404
0.67377142 0.03829486 0.72409321
0.37981637 0.29219691 0.99216652
0.99974782 0.81211719 0.40418146
0.26835272 0.92642591 0.16957690
0.47732049 0.83862347 0.07381657
0.16927927 0.41656269 0.01011424
0.93318961 0.88853555 0.18491462
0.46757462 0.37849669 0.52620684
0.55765817 0.68882832 0.82820256
0.96819503 0.52088794 0.75854409
0.91657230 0.48151539 0.01168409
0.46083036 0.15133888 0.79905483
0.93569585 0.76613445 0.99792914
0.79523882 0.97218910 0.73362563
0.23762749 0.04439325 0.42697782
0.22763113 0.33323929 0.46475997
0.38101100 0.75272230 0.59768273
0.01798130 0.47409186 0.42291979
0.22764816 0.51274442 0.30056651
0.78153744 0.09935435 0.49505214
0.54775400 0.13550401 0.55096365
0.55563559 0.36769231 0.41958568
0.60683347 0.58254829 0.30351848
0.35500808 0.05387819 0.99429788
0.15029471 0.81248159 0.58940989
0.03648692 0.20549802 0.41199361
0.16113044 0.16176079 0.62933356
0.45220604 0.27266511 0.73564768
0.19244176 0.18213296 0.11125880
0.00733465 0.00232768 0.53648066
0.32887040 0.73588564 0.72564679
0.68434392 0.95318913 0.10341513
0.59517167 0.14707050 0.00721607
0.81921762 0.69451983 0.30235107
0.70272780 0.66715717 0.61843273
0.29480473 0.68268015 0.14149040
0.75482141 0.66536332 0.86154726
0.62803415 0.89766905 0.52217927
position of ions in cartesian coordinates (Angst):
7.99566525 0.83032289 3.05741935
5.27307215 5.75912349 1.10808112
4.18793418 1.05058498 8.28781626
6.85108084 7.74522989 7.04368306
2.52942335 10.57504958 3.93310905
3.42933597 3.62777335 5.18504985
6.24715429 4.93944436 4.34584001
10.56219280 4.72081188 3.75865315
5.10321731 9.77207731 8.75145214
9.01016297 8.15524735 6.71347473
9.32693155 0.63992872 5.43123054
0.87484877 4.73680899 0.21355911
10.06855479 2.94340329 2.62996478
10.14994214 4.50583987 7.52096860
9.27854198 0.30708226 10.55890896
6.79492989 6.74292952 9.51994182
1.68308510 1.07403822 8.27163374
10.24123596 8.25824863 2.95790448
5.91119244 2.97136118 6.55222999
0.11755775 9.16340673 5.90358860
7.95859366 1.11076514 0.78947572
7.33774053 7.66658822 3.98950997
6.60142011 6.08112545 1.65167126
4.91984930 1.77369002 10.46958510
7.19080379 0.43934743 6.13467930
1.81713828 5.05593949 4.68859371
8.98776500 4.08451416 1.03675110
1.28390090 1.07058539 5.38451292
10.34859968 9.91718489 0.42464789
9.37455306 6.03598420 9.58074286
2.39997102 0.40558743 0.83421940
8.54946745 3.62054333 8.09313297
2.66830857 7.73213189 5.67859490
3.59175735 8.78600956 0.88874311
2.23533921 7.08035351 2.80876649
3.69382581 9.35162330 8.73826246
9.52729818 0.68858283 8.91761465
2.43337880 3.03335311 10.75820477
6.59949744 8.97772009 1.53391893
9.93626382 3.89731690 2.36248577
9.24393392 2.23095691 8.45824230
7.02385163 6.75817025 5.41072965
2.77102932 8.03422414 4.06333591
0.05743427 1.55758446 3.30694543
0.26601331 0.32356711 8.51033812
7.59044981 4.84805670 1.32163462
6.40860581 8.80347097 3.14790085
0.67511759 7.34569282 2.37647653
8.13922583 1.52100665 2.38849000
7.18948084 7.51534044 1.03824660
8.25709877 4.75022542 9.15318916
8.67184860 2.66254781 0.32245753
2.93746578 10.77514983 8.24210596
7.93867315 9.13412913 4.96132921
3.04397819 8.82364587 10.13649256
1.05763759 10.53963352 0.18074997
2.25894481 6.16173395 5.84184199
7.39686142 3.47738950 6.98334989
1.95383974 2.25125739 9.36462142
0.16675380 4.05043972 6.76450189
10.51068936 7.47565772 9.67593244
9.92546759 8.46685218 6.94294932
7.27527867 0.41350192 7.81864551
4.10119790 3.15509665 10.71325929
10.79512098 8.76911471 4.36428834
2.89763080 10.00340244 1.83106491
5.15403218 9.05532539 0.79705981
1.82785115 4.49797893 0.10921199
10.07643581 9.59426824 1.99667922
5.04879780 4.08694821 5.68189936
6.02150591 7.43786073 8.94280203
10.45441888 5.62446671 8.19064074
9.89700469 5.19932806 0.12616298
4.97597433 1.63413361 8.62806939
10.10349780 8.27260026 10.77548316
8.58686471 10.49754622 7.92157509
2.56586456 0.47935139 4.61043988
2.45792543 3.59826586 5.01840564
4.11409733 8.12777796 6.45368487
0.19415927 5.11916994 4.56662191
2.45810931 5.53653425 3.24547028
8.43891934 1.07281277 5.34549577
5.91456223 1.46315116 5.94921953
5.99966641 3.97028420 4.53062071
6.55249313 6.29026555 3.27734519
3.83332186 0.58176829 10.73627338
1.62285883 8.77304945 6.36435603
0.39398007 2.21893556 4.44864272
1.73986135 1.74666777 6.79544559
4.88285027 2.94419532 7.94340887
2.07795610 1.96664329 1.20135516
0.07919841 0.02513393 5.79283446
3.55109127 7.94597833 7.83542082
7.38943888 10.29238751 1.11666044
6.42657083 1.58804431 0.07791800
8.84578405 7.49931677 3.26473968
7.58794514 7.20385903 6.67774013
3.18325548 7.37147375 1.52779126
8.15044382 7.18448932 9.30285289
6.78141477 9.69289035 5.63841029
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 22983
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 22804
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 22804
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 22804
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 22896
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 22896
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 22896
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 22784
maximum and minimum number of plane-waves per node : 22983 22784
maximum number of plane-waves: 22983
maximum index in each direction:
IXMAX= 17 IYMAX= 17 IZMAX= 17
IXMIN= -18 IYMIN= -18 IZMIN= -18
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 72 to avoid them
WARNING: aliasing errors must be expected set NGY to 72 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
Radii for the augmentation spheres in the non-local exchange
for species 1 augmentation radius 0.520 (default was 0.520)
error exchange integrals (PW-AE in eV) (mean, max) 0.011 0.045 density error[0,qmax] 0.0000
for species 2 augmentation radius 0.709 (default was 0.709)
error exchange integrals (PW-AE in eV) (mean, max) 0.361 1.165 density error[0,qmax] 0.0009
for species 3 augmentation radius 0.989 (default was 0.989)
error exchange integrals (PW-AE in eV) (mean, max) 0.149 0.447 density error[0,qmax] 0.0091
for species 4 augmentation radius 0.722 (default was 0.722)
error exchange integrals (PW-AE in eV) (mean, max) 0.697 2.891 density error[0,qmax] 0.0005
Maximum index for augmentation-charges in exchange 516
SETUP_FOCK is finished
total amount of memory used by VASP MPI-rank0 5622306. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 83841. kBytes
fftplans : 43668. kBytes
grid : 98350. kBytes
one-center: 307. kBytes
HF : 36. kBytes
nonlr-proj: 4899. kBytes
wavefun : 5361205. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 35 NGY = 35 NGZ = 35
(NGX =108 NGY =108 NGZ =108)
gives a total of 42875 points
charge density for first step will be calculated from the start-wavefunctions
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
initial charge from wavefunction
available memory per node: 219.50 GB, setting MAXMEM to 224771
The Fermi energy was updated, please check that it is located mid-gap
values below the HOMO (VB) or above the LUMO (CB) will cause erroneous energies
E-fermi : 0.9640
--------------------------------------------------------------------------------------------------------
plasma frequency squared (from intraband transitions) (eV^2)
--------------------------------------------------------------------------------------
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
electrical conductivity sigma (Mega S m-1) (frequency dependency in vasprun.xml)
--------------------------------------------------------------------------------------
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
plasma frequency squared (from interband transitions, int dw w eps(2)(w)) (eV^2)
--------------------------------------------------------------------------------------
0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000
0.000 0.000 0.000 0.000 0.000 0.000
--------------------------------------------------------------------------------------
sumrule: sum of plasma frequencies squared should yield (valence only): 532.290
Anomalous Hall contribution (eV) 2/pi Imag((f_n-f_m) ^*)
--------------------------------------------------------------------------------------
0.000 0.000 0.000
0.000 0.000 0.000
0.000 0.000 0.000
frequency dependent IMAGINARY DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
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frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) density-density
E(ev) X Y Z XY YZ ZX
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101.42066 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
102.47713 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
103.53359 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
104.59006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
frequency dependent REAL DIELECTRIC FUNCTION (independent particle, no local field effects) current-current
E(ev) X Y Z XY YZ ZX
--------------------------------------------------------------------------------------------------------------
0.00000 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
1.05647 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
2.11293 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
3.16940 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
4.22586 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
5.28233 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
6.33879 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
7.39526 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
8.45172 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
9.50819 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
10.56465 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
11.62112 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
12.67758 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
13.73405 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
14.79051 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
15.84698 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
16.90344 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
17.95991 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
19.01637 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
20.07284 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
21.12930 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
22.18577 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
23.24224 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
24.29870 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
25.35517 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
26.41163 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
27.46810 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
28.52456 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
29.58103 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
30.63749 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
31.69396 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
32.75042 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
33.80689 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
34.86335 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
35.91982 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
36.97628 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
38.03275 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
39.08921 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
40.14568 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
41.20214 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
42.25861 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
43.31507 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
44.37154 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
45.42801 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
46.48447 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
47.54094 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
48.59740 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
49.65387 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
50.71033 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
51.76680 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
52.82326 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
53.87973 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
54.93619 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
55.99266 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
57.04912 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
58.10559 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
59.16205 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
60.21852 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
61.27498 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
62.33145 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
63.38791 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
64.44438 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
65.50085 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
66.55731 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
67.61378 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
68.67024 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
69.72671 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
70.78317 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
71.83964 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
72.89610 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
73.95257 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
75.00903 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
76.06550 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
77.12196 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
78.17843 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
79.23489 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
80.29136 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
81.34782 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
82.40429 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
83.46075 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
84.51722 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
85.57368 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
86.63015 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
87.68662 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
88.74308 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
89.79955 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
90.85601 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
91.91248 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
92.96894 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
94.02541 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
95.08187 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
96.13834 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
97.19480 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
98.25127 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
99.30773 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
100.36420 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
101.42066 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
102.47713 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
103.53359 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
104.59006 1.00000 1.00000 1.00000 0.00000 0.00000 0.00000
The outermost node in the dielectric function lies at epsilon= -1.0
--------------------------------------------------------------------------------------------------------
Response functions by sum over occupied states:
===============================================
NOMEGA = 50 number of frequencies
NOMEGAR = 50 number of frequencies along real axis
OMEGAMAX= 30.00 maximum frequency
OMEGAMIN= 0.00 minimum frequency
OMEGATL = 200.00 maximum frequency of tail
CSHIFT = 0.780 complex shift used in evaluation of response functions
Energies iw=
============
0.000 0.000 0.560 0.000 1.118 0.000 1.671 0.000
2.219 0.000 2.759 0.000 3.291 0.000 3.814 0.000
4.327 0.000 4.832 0.000 5.327 0.000 5.815 0.000
6.295 0.000 6.769 0.000 7.239 0.000 7.705 0.000
8.170 0.000 8.634 0.000 9.100 0.000 9.570 0.000
10.046 0.000 10.530 0.000 11.024 0.000 11.531 0.000
12.055 0.000 12.599 0.000 13.166 0.000 13.762 0.000
14.391 0.000 15.061 0.000 15.777 0.000 16.550 0.000
17.389 0.000 18.309 0.000 19.325 0.000 20.458 0.000
21.736 0.000 23.193 0.000 24.875 0.000 26.844 0.000
29.187 0.000 32.027 0.000 35.546 0.000 40.022 0.000
45.910 0.000 53.995 0.000 65.769 0.000 84.455 0.000
118.544 0.000 200.000 0.000
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.046305540 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.046305540 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046305540 0.000000000 0.000000000 0.500000000
Length of vectors
0.046305540 0.046305540 0.046305540
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 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
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.046306 0.000000 0.000000 1.000000
0.000000 0.046306 0.000000 1.000000
0.000000 0.000000 0.046306 1.000000
0.046306 0.046306 0.000000 1.000000
0.000000 0.046306 0.046306 1.000000
0.046306 0.000000 0.046306 1.000000
0.046306 0.046306 0.046306 1.000000
files read and symmetry switched off, memory is now:
total amount of memory used by VASP MPI-rank0 5993420. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 83841. kBytes
fftplans : 43668. kBytes
grid : 98350. kBytes
one-center: 307. kBytes
HF : 36. kBytes
nonlr-proj: 4899. kBytes
wavefun : 5361205. kBytes
fock_wrk : 371114. kBytes
Basis sets for responsefunctions:
=================================
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 12533
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 12468
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 12468
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 12468
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 12456
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 12456
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 12456
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 12400
maximum and minimum number of plane-waves per node : 12533 12400
maximum number of plane-waves: 12533
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 14
IXMIN= -14 IYMIN= -14 IZMIN= -14
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 60 to avoid them
WARNING: aliasing errors must be expected set NGY to 60 to avoid them
WARNING: aliasing errors must be expected set NGZ to 60 to avoid them
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| This job will probably crash, due to insufficient memory available. |
| Available memory per mpi rank: 224771 MB, required memory: 247003 |
| MB. Reducing NTAUPAR or using more computing nodes might solve this |
| problem. |
| |
-----------------------------------------------------------------------------
min. memory requirement per mpi rank 247003.9 MB, per node 247003.9 MB
shmem allocating 25 responsefunctions rank= 12533
response function shared by NCSHMEM nodes 1
all allocation done, memory is now:
total amount of memory used by VASP MPI-rank0195136104. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 83841. kBytes
fftplans : 43668. kBytes
grid : 98350. kBytes
one-center: 307. kBytes
HF : 36. kBytes
nonlr-proj: 4899. kBytes
wavefun : 5361205. kBytes
fock_wrk : 371114. kBytes
2eintegral: 531062. kBytes
response : 188611622. kBytes
--------------------------------------------------------------------------------------------------------
NQ= 1 0.0000 0.0000 0.0000,
HEAD OF MICROSCOPIC DIELECTRIC TENSOR (INDEPENDENT PARTICLE)
-------------------------------------
w= 0.000 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.000 1.000 0.000 dielectric constant
w= 0.560 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.560 1.000 0.000 dielectric constant
w= 1.118 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
1.118 1.000 0.000 dielectric constant
w= 1.671 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
1.671 1.000 0.000 dielectric constant
w= 2.219 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
2.219 1.000 0.000 dielectric constant
w= 2.759 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
2.759 1.000 0.000 dielectric constant
w= 3.291 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
3.291 1.000 0.000 dielectric constant
w= 3.814 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
3.814 1.000 0.000 dielectric constant
w= 4.327 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
4.327 1.000 0.000 dielectric constant
w= 4.832 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
4.832 1.000 0.000 dielectric constant
w= 5.327 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
5.327 1.000 0.000 dielectric constant
w= 5.815 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
5.815 1.000 0.000 dielectric constant
w= 6.295 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
6.295 1.000 0.000 dielectric constant
w= 6.769 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
6.769 1.000 0.000 dielectric constant
w= 7.239 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
7.239 1.000 0.000 dielectric constant
w= 7.705 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
7.705 1.000 0.000 dielectric constant
w= 8.170 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
8.170 1.000 0.000 dielectric constant
w= 8.634 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
8.634 1.000 0.000 dielectric constant
w= 9.100 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
9.100 1.000 0.000 dielectric constant
w= 9.570 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
9.570 1.000 0.000 dielectric constant
w= 10.046 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
10.046 1.000 0.000 dielectric constant
w= 10.530 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
10.530 1.000 0.000 dielectric constant
w= 11.024 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
11.024 1.000 0.000 dielectric constant
w= 11.531 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
11.531 1.000 0.000 dielectric constant
w= 12.055 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
12.055 1.000 0.000 dielectric constant
w= 12.599 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
12.599 1.000 0.000 dielectric constant
w= 13.166 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
13.166 1.000 0.000 dielectric constant
w= 13.762 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
13.762 1.000 0.000 dielectric constant
w= 14.391 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
14.391 1.000 0.000 dielectric constant
w= 15.061 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
15.061 1.000 0.000 dielectric constant
w= 15.777 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
15.777 1.000 0.000 dielectric constant
w= 16.550 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
16.550 1.000 0.000 dielectric constant
w= 17.389 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
17.389 1.000 0.000 dielectric constant
w= 18.309 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
18.309 1.000 0.000 dielectric constant
w= 19.325 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
19.325 1.000 0.000 dielectric constant
w= 20.458 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
20.458 1.000 0.000 dielectric constant
w= 21.736 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
21.736 1.000 0.000 dielectric constant
w= 23.193 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
23.193 1.000 0.000 dielectric constant
w= 24.875 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
24.875 1.000 0.000 dielectric constant
w= 26.844 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
26.844 1.000 0.000 dielectric constant
w= 29.187 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
29.187 1.000 0.000 dielectric constant
w= 32.027 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
32.027 1.000 0.000 dielectric constant
w= 35.546 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
35.546 1.000 0.000 dielectric constant
w= 40.022 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
40.022 1.000 0.000 dielectric constant
w= 45.910 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
45.910 1.000 0.000 dielectric constant
w= 53.995 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
53.995 1.000 0.000 dielectric constant
w= 65.769 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
65.769 1.000 0.000 dielectric constant
w= 84.455 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
84.455 1.000 0.000 dielectric constant
w= 118.544 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
118.544 1.000 0.000 dielectric constant
w= 200.000 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
200.000 1.000 0.000 dielectric constant
1 + v P, with REDUCIBLE POLARIZABILTY P=P_0 (1 -(v+f) P_0)^-1
-------------------------------------
w= 0.000 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.000 1.000 0.000 dielectric constant
w= 0.560 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.560 1.000 0.000 dielectric constant
w= 1.118 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
1.118 1.000 0.000 dielectric constant
w= 1.671 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
1.671 1.000 0.000 dielectric constant
w= 2.219 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
2.219 1.000 0.000 dielectric constant
w= 2.759 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
2.759 1.000 0.000 dielectric constant
w= 3.291 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
3.291 1.000 0.000 dielectric constant
w= 3.814 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
3.814 1.000 0.000 dielectric constant
w= 4.327 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
4.327 1.000 0.000 dielectric constant
w= 4.832 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
4.832 1.000 0.000 dielectric constant
w= 5.327 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
5.327 1.000 0.000 dielectric constant
w= 5.815 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
5.815 1.000 0.000 dielectric constant
w= 6.295 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
6.295 1.000 0.000 dielectric constant
w= 6.769 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
6.769 1.000 0.000 dielectric constant
w= 7.239 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
7.239 1.000 0.000 dielectric constant
w= 7.705 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
7.705 1.000 0.000 dielectric constant
w= 8.170 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
8.170 1.000 0.000 dielectric constant
w= 8.634 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
8.634 1.000 0.000 dielectric constant
w= 9.100 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
9.100 1.000 0.000 dielectric constant
w= 9.570 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
9.570 1.000 0.000 dielectric constant
w= 10.046 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
10.046 1.000 0.000 dielectric constant
w= 10.530 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
10.530 1.000 0.000 dielectric constant
w= 11.024 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
11.024 1.000 0.000 dielectric constant
w= 11.531 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
11.531 1.000 0.000 dielectric constant
w= 12.055 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
12.055 1.000 0.000 dielectric constant
w= 12.599 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
12.599 1.000 0.000 dielectric constant
w= 13.166 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
13.166 1.000 0.000 dielectric constant
w= 13.762 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
13.762 1.000 0.000 dielectric constant
w= 14.391 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
14.391 1.000 0.000 dielectric constant
w= 15.061 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
15.061 1.000 0.000 dielectric constant
w= 15.777 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
15.777 1.000 0.000 dielectric constant
w= 16.550 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
16.550 1.000 0.000 dielectric constant
w= 17.389 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
17.389 1.000 0.000 dielectric constant
w= 18.309 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
18.309 1.000 0.000 dielectric constant
w= 19.325 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
19.325 1.000 0.000 dielectric constant
w= 20.458 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
20.458 1.000 0.000 dielectric constant
w= 21.736 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
21.736 1.000 0.000 dielectric constant
w= 23.193 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
23.193 1.000 0.000 dielectric constant
w= 24.875 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
24.875 1.000 0.000 dielectric constant
w= 26.844 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
26.844 1.000 0.000 dielectric constant
w= 29.187 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
29.187 1.000 0.000 dielectric constant
w= 32.027 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
32.027 1.000 0.000 dielectric constant
w= 35.546 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
35.546 1.000 0.000 dielectric constant
w= 40.022 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
40.022 1.000 0.000 dielectric constant
w= 45.910 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
45.910 1.000 0.000 dielectric constant
w= 53.995 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
53.995 1.000 0.000 dielectric constant
w= 65.769 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
65.769 1.000 0.000 dielectric constant
w= 84.455 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
84.455 1.000 0.000 dielectric constant
w= 118.544 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
118.544 1.000 0.000 dielectric constant
w= 200.000 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
200.000 1.000 0.000 dielectric constant
INVERSE MACROSCOPIC DIELECTRIC TENSOR (including local field effects in RPA (Hartree))
-------------------------------------
w= 0.000 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.000 1.000 0.000 dielectric constant
w= 0.560 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
0.560 1.000 0.000 dielectric constant
w= 1.118 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
1.118 1.000 0.000 dielectric constant
w= 1.671 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
1.671 1.000 0.000 dielectric constant
w= 2.219 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
2.219 1.000 0.000 dielectric constant
w= 2.759 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
2.759 1.000 0.000 dielectric constant
w= 3.291 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
3.291 1.000 0.000 dielectric constant
w= 3.814 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
3.814 1.000 0.000 dielectric constant
w= 4.327 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
4.327 1.000 0.000 dielectric constant
w= 4.832 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
4.832 1.000 0.000 dielectric constant
w= 5.327 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
5.327 1.000 0.000 dielectric constant
w= 5.815 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
5.815 1.000 0.000 dielectric constant
w= 6.295 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
6.295 1.000 0.000 dielectric constant
w= 6.769 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
6.769 1.000 0.000 dielectric constant
w= 7.239 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
7.239 1.000 0.000 dielectric constant
w= 7.705 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
7.705 1.000 0.000 dielectric constant
w= 8.170 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
8.170 1.000 0.000 dielectric constant
w= 8.634 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
8.634 1.000 0.000 dielectric constant
w= 9.100 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
9.100 1.000 0.000 dielectric constant
w= 9.570 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
9.570 1.000 0.000 dielectric constant
w= 10.046 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
10.046 1.000 0.000 dielectric constant
w= 10.530 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
10.530 1.000 0.000 dielectric constant
w= 11.024 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
11.024 1.000 0.000 dielectric constant
w= 11.531 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
11.531 1.000 0.000 dielectric constant
w= 12.055 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
12.055 1.000 0.000 dielectric constant
w= 12.599 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
12.599 1.000 0.000 dielectric constant
w= 13.166 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
13.166 1.000 0.000 dielectric constant
w= 13.762 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
13.762 1.000 0.000 dielectric constant
w= 14.391 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
14.391 1.000 0.000 dielectric constant
w= 15.061 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
15.061 1.000 0.000 dielectric constant
w= 15.777 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
15.777 1.000 0.000 dielectric constant
w= 16.550 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
16.550 1.000 0.000 dielectric constant
w= 17.389 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
17.389 1.000 0.000 dielectric constant
w= 18.309 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
18.309 1.000 0.000 dielectric constant
w= 19.325 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
19.325 1.000 0.000 dielectric constant
w= 20.458 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
20.458 1.000 0.000 dielectric constant
w= 21.736 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
21.736 1.000 0.000 dielectric constant
w= 23.193 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
23.193 1.000 0.000 dielectric constant
w= 24.875 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
24.875 1.000 0.000 dielectric constant
w= 26.844 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
26.844 1.000 0.000 dielectric constant
w= 29.187 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
29.187 1.000 0.000 dielectric constant
w= 32.027 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
32.027 1.000 0.000 dielectric constant
w= 35.546 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
35.546 1.000 0.000 dielectric constant
w= 40.022 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
40.022 1.000 0.000 dielectric constant
w= 45.910 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
45.910 1.000 0.000 dielectric constant
w= 53.995 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
53.995 1.000 0.000 dielectric constant
w= 65.769 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
65.769 1.000 0.000 dielectric constant
w= 84.455 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
84.455 1.000 0.000 dielectric constant
w= 118.544 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
118.544 1.000 0.000 dielectric constant
w= 200.000 0.000
1.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 1.0000 0.0000
200.000 1.000 0.000 dielectric constant
screened Coulomb potential
-------------------------------------
w= 0.000 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.000 0.000 0.000 dielectric constant
w= 0.560 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.560 0.000 0.000 dielectric constant
w= 1.118 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.118 0.000 0.000 dielectric constant
w= 1.671 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.671 0.000 0.000 dielectric constant
w= 2.219 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.219 0.000 0.000 dielectric constant
w= 2.759 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
2.759 0.000 0.000 dielectric constant
w= 3.291 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3.291 0.000 0.000 dielectric constant
w= 3.814 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
3.814 0.000 0.000 dielectric constant
w= 4.327 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4.327 0.000 0.000 dielectric constant
w= 4.832 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
4.832 0.000 0.000 dielectric constant
w= 5.327 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5.327 0.000 0.000 dielectric constant
w= 5.815 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
5.815 0.000 0.000 dielectric constant
w= 6.295 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6.295 0.000 0.000 dielectric constant
w= 6.769 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
6.769 0.000 0.000 dielectric constant
w= 7.239 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7.239 0.000 0.000 dielectric constant
w= 7.705 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
7.705 0.000 0.000 dielectric constant
w= 8.170 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8.170 0.000 0.000 dielectric constant
w= 8.634 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
8.634 0.000 0.000 dielectric constant
w= 9.100 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9.100 0.000 0.000 dielectric constant
w= 9.570 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
9.570 0.000 0.000 dielectric constant
w= 10.046 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10.046 0.000 0.000 dielectric constant
w= 10.530 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
10.530 0.000 0.000 dielectric constant
w= 11.024 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11.024 0.000 0.000 dielectric constant
w= 11.531 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
11.531 0.000 0.000 dielectric constant
w= 12.055 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12.055 0.000 0.000 dielectric constant
w= 12.599 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
12.599 0.000 0.000 dielectric constant
w= 13.166 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13.166 0.000 0.000 dielectric constant
w= 13.762 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
13.762 0.000 0.000 dielectric constant
w= 14.391 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
14.391 0.000 0.000 dielectric constant
w= 15.061 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15.061 0.000 0.000 dielectric constant
w= 15.777 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
15.777 0.000 0.000 dielectric constant
w= 16.550 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
16.550 0.000 0.000 dielectric constant
w= 17.389 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
17.389 0.000 0.000 dielectric constant
w= 18.309 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
18.309 0.000 0.000 dielectric constant
w= 19.325 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
19.325 0.000 0.000 dielectric constant
w= 20.458 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
20.458 0.000 0.000 dielectric constant
w= 21.736 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
21.736 0.000 0.000 dielectric constant
w= 23.193 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
23.193 0.000 0.000 dielectric constant
w= 24.875 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
24.875 0.000 0.000 dielectric constant
w= 26.844 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
26.844 0.000 0.000 dielectric constant
w= 29.187 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
29.187 0.000 0.000 dielectric constant
w= 32.027 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
32.027 0.000 0.000 dielectric constant
w= 35.546 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
35.546 0.000 0.000 dielectric constant
w= 40.022 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
40.022 0.000 0.000 dielectric constant
w= 45.910 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
45.910 0.000 0.000 dielectric constant
w= 53.995 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
53.995 0.000 0.000 dielectric constant
w= 65.769 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
65.769 0.000 0.000 dielectric constant
w= 84.455 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
84.455 0.000 0.000 dielectric constant
w= 118.544 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
118.544 0.000 0.000 dielectric constant
w= 200.000 0.000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
200.000 0.000 0.000 dielectric constant
performed 14257000 updates of chi_q(r,r)
total number of BLAS operations 17916304.80 Gflops
--------------------------------------------------------------------------------------------------------
NQ= 2 0.5000 0.0000 0.0000,
performed 28514000 updates of chi_q(r,r)
total number of BLAS operations 35647282.39 Gflops
--------------------------------------------------------------------------------------------------------
NQ= 3 0.0000 0.5000 0.0000,
performed 42771000 updates of chi_q(r,r)
total number of BLAS operations 53378259.99 Gflops
--------------------------------------------------------------------------------------------------------
NQ= 4 0.0000 0.0000 0.5000,
performed 57028000 updates of chi_q(r,r)
total number of BLAS operations 71109237.58 Gflops
--------------------------------------------------------------------------------------------------------
NQ= 5 0.5000 0.5000 0.0000,
performed 71285000 updates of chi_q(r,r)
total number of BLAS operations 88806100.75 Gflops
--------------------------------------------------------------------------------------------------------
NQ= 6 0.0000 0.5000 0.5000,
performed 85542000 updates of chi_q(r,r)
total number of BLAS operations106502963.92 Gflops
--------------------------------------------------------------------------------------------------------
NQ= 7 0.5000 0.0000 0.5000,