Hello,
I try to calculate the gw0 QP-energies and I receive the error:
Fortran runtime error: Too many open files
Is there any possibility to find out or to calculate how much files yambo tried to open?
My system has so far the following restrictions:
ulimit -Hn
4096
ulimit -Sn
1024
Thanks and regards
Stephan
too many open files
Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan
-
Stephan
- Posts: 62
- Joined: Thu Jan 15, 2015 12:48 pm
too many open files
Stephan Ludwig
1. phyical institute
University Stuttgart
Germany
1. phyical institute
University Stuttgart
Germany
-
Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
- Contact:
Re: too many open files
Dear Stephan,
can you please post your input/report of your calculations?
Best,
Daniele
can you please post your input/report of your calculations?
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
-
Stephan
- Posts: 62
- Joined: Thu Jan 15, 2015 12:48 pm
Re: too many open files
yes of course.
The report file:
::: ::: ::: :::: :::: ::::::::: ::::::::
:+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+:
+:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
#+# #+# #+# #+# #+# #+# #+# #+# #+#
### ### ### ### ### ######### ########
GPL Version 3.4.1 Revision 3187
http://www.yambo-code.org
YAMBO@QuanCal x 004 CPUs * 07/21/2015 17:18
[01] Files & I/O Directories
============================
CORE databases in .
Additional I/O in .
Communications in .
Input file is yambo.in
Report file is ./r_em1d_HF_and_locXC_gw0_01
Log file is ./l_em1d_HF_and_locXC_gw0_03
[RD./SAVE//s.db1]-------------------------------------------
Bands : 80
K-points : 288
G-vectors [RL space]: 336209
Components [wavefunctions]: 42067
Symmetries [spatial]: 16
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.02585
Electrons : 52.00000
WF G-vectors : 48202
Max atoms/species : 2
No. of atom species : 3
Magnetic symmetries : no
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is Unknown
... containing 1Ca2Fe2As atoms
... with scaling factors [a.u.]: 11.08324 11.08324 11.08324
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 0.330094 -0.330094 1.000000 3.658510 -3.658510 11.08324
A2 = 0.330094 0.330094 1.000000 3.658510 3.658510 11.08324
A3 =-0.330094 -0.330094 1.000000 -3.658510 -3.658510 11.08324
DL volume [au]: 593.3832
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.514721 -1.514721 0.000000 0.858708 -0.858708 0.000000
B1 = 0.000000 1.514721 0.500000 0.000000 0.858708 0.283454
B1 =-1.514721 0.000000 0.500000 -0.858708 0.000000 0.283454
[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S2]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S3]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
[S4] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S5] 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S6] 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S7] 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S8] 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S9]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S10] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
[S11] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S12]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S13] 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S14] 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S15] 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S16] 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[SYMs] K-space Time-reversal not included
[SYMs] Spatial inversion 9 is a symmetry
[SYMs] Group table built correctly
[02.03] RL shells
=================
Shells, format: [S#] G_RL(mHa)
[S14318]:270549(0.4500E+6) [S14317]:270525(0.4500E+6) [S14316]:270509(0.4500E+6) [S14315]:270477(0.
[S14314]:270445(0.4500E+6) [S14313]:270429(0.4499E+6) [S14312]:270413(0.4499E+6) [S14311]:270389(0.
[S14310]:270373(0.4499E+6) [S14309]:270357(0.4499E+6) [S14308]:270341(0.4499E+6) [S14307]:270309(0.
[S14306]:270293(0.4498E+6) [S14305]:270261(0.4498E+6) [S14304]:270245(0.4497E+6) [S14303]:270229(0.
[S14302]:270213(0.4497E+6) [S14301]:270181(0.4496E+6) [S14300]:270165(0.4496E+6) [S14299]:270149(0.
[S14298]:270133(0.4496E+6) [S14297]:270117(0.4495E+6) [S14296]:270101(0.4495E+6) [S14295]:270085(0.
[S14294]:270077(0.4494E+6) [S14293]:270045(0.4494E+6) [S14292]:270021(0.4494E+6) [S14291]:269997(0.
...
[S12]:63( 1635.) [S11]:55( 1475.) [S10]:51( 1446.) [S9]:49( 1380.)
[S8]:41( 1373.) [S7]:33( 898.0726) [S6]:25( 737.3799) [S5]:21( 730.2484)
[S4]:13( 642.7708) [S3]:11( 408.8631) [S2]:3( 160.6927) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 3D
B1 [rlu]= -0.06667 -0.06667 -0.06667
B2 = -0.06667 0.00000 -0.06667
B3 = 0.06667 0.06667 0.00000
Grid dimensions : 15 15 15
K lattice UC volume [au]:0.1239E-3
[02.05] Energies [ev] & Occupations
===================================
Fermi Level [ev]: 11.18242
Electronic Temp. [ev K]: 0.2585E-1 300.0
Bosonic Temp. [ev K]: 0.2585E-1 300.0
El. density [cm-3]: 0.591E+24
States summary : Full Metallic Empty
0001-0023 0024-0028 0029-0080
[WARNING]Metallic system
N of el / N of met el: 52.00000 5.72520
Average metallic occ.: 1.145040
X BZ K-points : 3375
Energy unit is electronVolt [eV]
*X* K [1] : 0.000000 0.000000 0.000000 (cc ) * Comp.s 42009 * weight 0.2963E-3
0.000000 0.000000 0.000000 (iku)
E -86.52992 -86.51170 -52.68043 -52.68043 -52.58960 -52.58960 -52.55796 -52.53618
E -42.36265 -22.72069 -22.72069 -22.67196 -12.75647 -10.77727 -6.00237 -3.48050
E -3.32967 -3.32967 -2.30604 -2.30604 -2.19326 -0.92507 -0.70378 0.09992
E 0.09992 0.14362 0.80328 0.83024 2.10135 2.10135 2.31060 3.28559
E 3.753155 4.047315 4.549002 4.549002 4.739951 4.929842 7.808023 8.926133
E 9.08555 9.08555 9.76267 9.76267 12.21972 12.68615 12.77577 12.77577
E 12.89582 13.71584 14.06132 15.07476 16.71588 17.54826 18.11416 18.11416
E 18.46591 18.46591 20.82401 24.07036 24.39939 24.60834 24.60834 24.99492
E 25.36424 25.36424 26.01915 27.03868 28.06098 28.06098 28.41952 29.20802
E 29.20802 29.41432 29.64217 29.65393 30.38007 31.05653 31.05653 32.51368
....
....
....
*X* K [288] : 0.801461 0.000000 0.000000 (cc ) * Comp.s 42016 * weight 0.0012
1.413740 0.000000 0.000000 (iku)
E -86.52972 -86.51189 -52.67953 -52.67944 -52.59069 -52.59059 -52.55772 -52.53641
E -42.36237 -22.72518 -22.72020 -22.67390 -12.12664 -11.71640 -4.87302 -3.73950
E -3.278873 -3.262124 -2.627900 -2.474153 -2.168228 -1.020483 -0.743618 0.127849
E 0.150811 0.224860 0.309093 0.846935 1.608645 2.292744 2.401184 3.316933
E 3.665254 4.409825 4.464948 4.904929 5.387482 5.877818 5.888623 6.397244
E 6.75322 9.48040 12.47258 12.48190 12.54552 12.61554 13.21062 13.45050
E 13.80879 14.65529 15.09545 15.85531 16.66680 16.73482 17.21462 17.42676
E 19.05525 19.07418 19.89387 21.24302 21.42773 22.12967 22.75082 23.59072
E 24.07427 24.25876 24.68354 27.71291 27.82439 28.22541 29.64285 29.82469
E 30.12345 30.53728 30.94757 32.68055 32.98101 33.44362 33.78165 34.40717
[03] Transferred momenta grid
=============================
[RD./SAVE//db.kindx]----------------------------------------
Polarization last K : 288
QP states : 1 288
X grid is uniform :yes
BS scattering :yes
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
IBZ Q-points : 288
BZ Q-points : 3375
Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.2963E-3
Q [00002] : -0.10098 0.00000 0.03333 (iku) * weight 0.0024
Q [00003] : -0.20196 0.00000 0.06667 (iku) * weight 0.0024
Q [00004] :-0.302944 0.000000 0.100000 (iku) * weight 0.0024
Q [00005] :-0.403926 0.000000 0.133333 (iku) * weight 0.0024
Q [00006] :-0.504907 0.000000 0.166667 (iku) * weight 0.0024
Q [00007] :-0.605888 0.000000 0.200000 (iku) * weight 0.0024
...
...
...
Q [00284] :-0.302944 0.000000 0.500000 (iku) * weight 0.0012
Q [00285] :-0.100981 0.100981 0.466667 (iku) * weight 0.0024
Q [00286] :-0.201963 0.100981 0.500000 (iku) * weight 0.0024
Q [00287] : 0.000000 0.000000 0.466667 (iku) * weight 0.5926E-3
Q [00288] :-0.100982 0.000000 0.500000 (iku) * weight 0.0012
Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.2963E-3
Q [00002] : -0.05725 0.00000 0.01890 (cc ) * weight 0.0024
Q [00003] : -0.11449 0.00000 0.03779 (cc ) * weight 0.0024
Q [00004] :-0.171742 0.000000 0.056691 (cc ) * weight 0.0024
Q [00005] :-0.228989 0.000000 0.075588 (cc ) * weight 0.0024
Q [00006] :-0.286236 0.000000 0.094485 (cc ) * weight 0.0024
Q [00007] :-0.343483 0.000000 0.113382 (cc ) * weight 0.0024
Q [00008] :-0.400731 0.000000 0.132279 (cc ) * weight 0.0024
...
...
Q [00279] :-0.114494 0.114494 0.264557 (cc ) * weight 0.0024
Q [00280] :-0.171742 0.114494 0.283454 (cc ) * weight 0.0024
Q [00281] : 0.000000 0.000000 0.226763 (cc ) * weight 0.5926E-3
Q [00282] :-0.057247 0.000000 0.245660 (cc ) * weight 0.0024
Q [00283] :-0.114495 0.000000 0.264557 (cc ) * weight 0.0024
Q [00284] :-0.171742 0.000000 0.283454 (cc ) * weight 0.0012
Q [00285] :-0.057247 0.057247 0.264557 (cc ) * weight 0.0024
Q [00286] :-0.114495 0.057247 0.283454 (cc ) * weight 0.0024
Q [00287] : 0.000000 0.000000 0.264557 (cc ) * weight 0.5926E-3
Q [00288] :-0.057247 0.000000 0.283454 (cc ) * weight 0.0012
[04] Bare local and non-local Exchange-Correlation
==================================================
[RD./SAVE//db.HF_and_locXC]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Green`s function wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Total number of QP states : 8352
Exchange RL vectors : 505
Exchange summation bands : 28
RIM RL components :0
RIM random points :0
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<14|HF|14> = -17.94140 0.3059E-8 <14|DFT|14> = -12.26521 -.2712E-8
<15|HF|15> = -14.82990 0.2676E-7 <15|DFT|15> = -11.23934 -.142E-09
<16|HF|16> = -14.86950 0.2776E-8 <16|DFT|16> = -13.69267 0.5653E-8
<17|HF|17> = -15.45904 0.6406E-8 <17|DFT|17> = -14.24281 0.7007E-8
<18|HF|18> = -15.45902 -.1814E-8 <18|DFT|18> = -14.24277 0.8815E-8
<19|HF|19> = -14.19841 -.3763E-8 <19|DFT|19> = -12.63455 0.1391E-7
<20|HF|20> = -14.19840 -.1563E-8 <20|DFT|20> = -12.63455 -.5674E-8
<21|HF|21> = -15.92677 0.4779E-8 <21|DFT|21> = -17.29897 -.3374E-7
<22|HF|22> = -13.96201 -.541E-09 <22|DFT|22> = -15.97423 -.1420E-7
<23|HF|23> = -13.76157 -.195E-09 <23|DFT|23> = -15.67409 0.1315E-7
<24|HF|24> = -12.00790 0.167E-09 <24|DFT|24> = -16.36859 -.1473E-7
<25|HF|25> = -12.00790 0.372E-09 <25|DFT|25> = -16.36861 -.7736E-8
<26|HF|26> = -12.54695 -.2422E-8 <26|DFT|26> = -17.53647 0.1051E-6
<27|HF|27> = -5.738568 -.399E-09 <27|DFT|27> = -11.08009 0.1197E-8
<28|HF|28> = -9.913182 -.302E-10 <28|DFT|28> = -16.34937 0.2214E-7
<29|HF|29> = -8.651114 -.234E-09 <29|DFT|29> = -14.00748 0.2921E-7
<30|HF|30> = -8.651113 0.159E-09 <30|DFT|30> = -14.00748 -.1274E-7
<31|HF|31> = -5.470812 0.413E-09 <31|DFT|31> = -10.32950 0.1080E-7
<32|HF|32> = -7.545820 -.912E-09 <32|DFT|32> = -12.06042 -.720E-09
<33|HF|33> = -6.647380 0.1096E-8 <33|DFT|33> = -14.52518 -.1278E-7
<34|HF|34> = -6.570129 0.134E-09 <34|DFT|34> = -14.17393 -.9748E-8
<35|HF|35> = -7.071920 0.881E-11 <35|DFT|35> = -14.76604 -.5740E-8
<36|HF|36> = -7.071920 -.122E-10 <36|DFT|36> = -14.76607 -.1150E-7
<37|HF|37> = -6.612086 -.140E-09 <37|DFT|37> = -12.51270 -.400E-09
<38|HF|38> = -6.688511 0.1488E-8 <38|DFT|38> = -12.54689 0.2681E-8
<39|HF|39> = -5.976272 0.581E-09 <39|DFT|39> = -12.90004 0.1979E-8
<40|HF|40> = -4.908748 -.300E-09 <40|DFT|40> = -11.06045 -.6805E-8
<41|HF|41> = -5.296626 -.212E-09 <41|DFT|41> = -11.27455 0.3134E-8
<42|HF|42> = -5.296627 -.722E-10 <42|DFT|42> = -11.27453 -.6197E-8
XC HF and DFT [eV] @ K [2] (iku): -0.10098 0.00000 0.03333
<14|HF|14> = -17.93877 -.7433E-8 <14|DFT|14> = -12.25980 -.1949E-8
<15|HF|15> = -14.82233 0.1886E-8 <15|DFT|15> = -11.25972 -.712E-09
<16|HF|16> = -14.84816 0.1690E-8 <16|DFT|16> = -13.60681 0.9288E-8
<17|HF|17> = -15.32188 -.6898E-8 <17|DFT|17> = -14.00369 0.6245E-8
<18|HF|18> = -15.45606 0.2025E-8 <18|DFT|18> = -14.25032 -.1490E-7
<19|HF|19> = -14.15991 -.1162E-8 <19|DFT|19> = -12.53992 0.3507E-8
<20|HF|20> = -14.22159 0.1852E-8 <20|DFT|20> = -12.68484 0.8821E-8
<21|HF|21> = -15.89770 0.1926E-8 <21|DFT|21> = -17.28046 0.1065E-7
<22|HF|22> = -13.96960 0.835E-09 <22|DFT|22> = -15.99357 -.4315E-8
<23|HF|23> = -13.84289 0.2379E-8 <23|DFT|23> = -15.81699 -.446E-09
<24|HF|24> = -12.30304 0.159E-09 <24|DFT|24> = -16.40073 0.2362E-8
<25|HF|25> = -12.17513 0.353E-09 <25|DFT|25> = -16.38780 -.1097E-8
<26|HF|26> = -12.63843 0.721E-09 <26|DFT|26> = -17.46363 -.1407E-7
<27|HF|27> = -6.322937 0.564E-09 <27|DFT|27> = -11.60116 0.574E-09
<28|HF|28> = -9.852237 0.564E-10 <28|DFT|28> = -16.22589 -.3718E-7
<29|HF|29> = -7.417555 -.847E-10 <29|DFT|29> = -12.82364 0.9456E-8
<30|HF|30> = -8.569210 0.293E-09 <30|DFT|30> = -13.99745 -.1081E-7
<31|HF|31> = -6.309227 0.362E-09 <31|DFT|31> = -11.41458 0.1648E-8
<32|HF|32> = -7.617075 0.961E-10 <32|DFT|32> = -12.35951 -.4312E-8
<33|HF|33> = -6.748910 -.536E-10 <33|DFT|33> = -14.56003 -.815E-09
<34|HF|34> = -6.711004 -.646E-10 <34|DFT|34> = -14.15485 -.3365E-8
<35|HF|35> = -6.700608 0.125E-09 <35|DFT|35> = -13.67439 0.4576E-8
<36|HF|36> = -7.076542 -.283E-09 <36|DFT|36> = -14.78341 -.2817E-7
<37|HF|37> = -6.714863 0.312E-09 <37|DFT|37> = -12.82175 0.2897E-8
<38|HF|38> = -6.622686 -.371E-09 <38|DFT|38> = -12.93308 0.1053E-8
<39|HF|39> = -5.882295 -.192E-09 <39|DFT|39> = -12.69148 -.1331E-7
<40|HF|40> = -5.119560 -.139E-09 <40|DFT|40> = -11.22899 0.2612E-8
<41|HF|41> = -5.236527 -.424E-10 <41|DFT|41> = -11.10821 -.5630E-8
<42|HF|42> = -5.158430 -.173E-09 <42|DFT|42> = -11.14390 0.1980E-8
XC HF and DFT [eV] @ K [3] (iku): -0.20196 0.00000 0.06667
<14|HF|14> = -17.93177 0.2970E-8 <14|DFT|14> = -12.24544 0.2547E-8
<15|HF|15> = -14.80063 -.9621E-8 <15|DFT|15> = -11.31608 0.4015E-8
<16|HF|16> = -15.02438 0.1068E-7 <16|DFT|16> = -13.35508 0.1324E-8
<17|HF|17> = -14.66811 0.3307E-8 <17|DFT|17> = -13.22692 -.3653E-8
<18|HF|18> = -15.44541 -.741E-09 <18|DFT|18> = -14.26786 0.3662E-8
<19|HF|19> = -14.23454 -.9404E-8 <19|DFT|19> = -12.63223 -.1801E-8
<20|HF|20> = -14.28559 -.278E-10 <20|DFT|20> = -12.82615 -.1474E-7
<21|HF|21> = -15.81433 0.1750E-8 <21|DFT|21> = -17.23112 -.2066E-7
<22|HF|22> = -14.00242 -.1155E-7 <22|DFT|22> = -16.04168 0.1135E-7
<23|HF|23> = -14.01103 0.1577E-8 <23|DFT|23> = -16.10768 0.6817E-8
<24|HF|24> = -13.20783 -.4079E-8 <24|DFT|24> = -16.44636 0.2537E-7
<25|HF|25> = -12.81271 0.664E-09 <25|DFT|25> = -16.41423 0.1882E-7
<26|HF|26> = -13.02323 0.4905E-8 <26|DFT|26> = -17.24499 -.4531E-7
<27|HF|27> = -7.520441 -.619E-10 <27|DFT|27> = -12.75445 0.1440E-8
<28|HF|28> = -9.690447 -.283E-09 <28|DFT|28> = -15.90213 -.261E-09
<29|HF|29> = -8.445941 -.656E-09 <29|DFT|29> = -13.98073 0.1367E-7
<30|HF|30> = -6.857358 -.377E-11 <30|DFT|30> = -12.55180 0.9675E-8
<31|HF|31> = -7.873890 0.235E-09 <31|DFT|31> = -12.84411 -.5027E-8
<32|HF|32> = -6.129343 0.166E-09 <32|DFT|32> = -11.81494 0.6309E-8
<33|HF|33> = -6.725501 0.111E-09 <33|DFT|33> = -13.67397 -.3293E-8
<34|HF|34> = -6.926777 -.651E-10 <34|DFT|34> = -14.64007 0.1093E-7
<35|HF|35> = -6.434997 0.969E-10 <35|DFT|35> = -13.29490 0.1550E-8
<36|HF|36> = -7.090193 -.174E-09 <36|DFT|36> = -14.81371 0.1353E-7
<37|HF|37> = -6.748414 -.105E-09 <37|DFT|37> = -13.05925 0.8035E-8
<38|HF|38> = -6.299269 0.189E-10 <38|DFT|38> = -12.54066 0.534E-09
<39|HF|39> = -5.442542 0.585E-10 <39|DFT|39> = -11.68071 0.6279E-8
<40|HF|40> = -5.586254 0.297E-10 <40|DFT|40> = -11.97987 -.2791E-8
<41|HF|41> = -5.170197 -.986E-10 <41|DFT|41> = -10.89213 0.7472E-8
<42|HF|42> = -5.112550 0.913E-10 <42|DFT|42> = -11.07525 0.3020E-8
XC HF and DFT [eV] @ K [4] (iku): -0.30294 0.00000 0.10000
<14|HF|14> = -17.92615 -.1864E-8 <14|DFT|14> = -12.22623 -.3218E-8
<15|HF|15> = -14.76869 -.2881E-8 <15|DFT|15> = -11.39162 -.848E-09
<16|HF|16> = -14.68331 -.512E-09 <16|DFT|16> = -12.55777 0.3143E-8
<17|HF|17> = -14.27063 0.2200E-8 <17|DFT|17> = -12.20792 0.2119E-8
<18|HF|18> = -15.41943 -.4228E-8 <18|DFT|18> = -14.28181 -.1556E-7
<19|HF|19> = -14.63353 0.594E-09 <19|DFT|19> = -13.50050 -.6623E-8
<20|HF|20> = -14.37799 -.1944E-8 <20|DFT|20> = -13.03445 -.7292E-8
<21|HF|21> = -15.68286 0.3221E-8 <21|DFT|21> = -17.16518 0.1044E-7
<22|HF|22> = -14.11205 -.141E-09 <22|DFT|22> = -16.12403 0.1117E-7
<23|HF|23> = -14.12004 -.5152E-8 <23|DFT|23> = -16.30705 -.1230E-7
<24|HF|24> = -13.51929 -.4554E-8 <24|DFT|24> = -16.36947 -.2502E-7
<25|HF|25> = -13.34607 -.762E-09 <25|DFT|25> = -16.39342 0.2377E-7
<26|HF|26> = -13.76977 -.4873E-8 <26|DFT|26> = -17.06544 0.1814E-7
<27|HF|27> = -8.485949 -.288E-09 <27|DFT|27> = -13.72456 -.4281E-8
<28|HF|28> = -9.458720 -.162E-09 <28|DFT|28> = -15.45084 0.8049E-8
<29|HF|29> = -8.397382 0.154E-10 <29|DFT|29> = -14.00863 0.2416E-7
<30|HF|30> = -6.655521 -.417E-10 <30|DFT|30> = -12.59570 0.1927E-7
<31|HF|31> = -7.960390 0.840E-10 <31|DFT|31> = -13.08093 -.3448E-8
<32|HF|32> = -6.303921 -.213E-09 <32|DFT|32> = -12.95533 0.1074E-7
<33|HF|33> = -6.552520 -.295E-09 <33|DFT|33> = -13.06972 0.1215E-7
<34|HF|34> = -7.038286 -.235E-09 <34|DFT|34> = -14.71448 -.2285E-7
<35|HF|35> = -7.134044 -.181E-10 <35|DFT|35> = -14.78236 -.2168E-7
<36|HF|36> = -6.188950 0.147E-10 <36|DFT|36> = -12.48233 -.1772E-8
<37|HF|37> = -6.716157 0.134E-09 <37|DFT|37> = -13.33257 0.957E-09
<38|HF|38> = -5.867179 0.758E-10 <38|DFT|38> = -11.95827 -.3251E-8
<39|HF|39> = -5.336646 -.620E-10 <39|DFT|39> = -11.30499 0.2904E-8
<40|HF|40> = -5.729430 0.404E-10 <40|DFT|40> = -12.27187 -.1003E-7
<41|HF|41> = -5.121252 0.623E-10 <41|DFT|41> = -10.84122 0.336E-09
<42|HF|42> = -5.056713 -.314E-10 <42|DFT|42> = -10.92835 -.2774E-8
XC HF and DFT [eV] @ K [5] (iku):-0.403926 0.000000 0.133333
<14|HF|14> = -17.92688 -.4649E-8 <14|DFT|14> = -12.20577 0.6876E-8
<15|HF|15> = -14.73416 0.5275E-8 <15|DFT|15> = -11.44870 -.5694E-8
<16|HF|16> = -14.35286 -.402E-09 <16|DFT|16> = -11.73242 -.3060E-8
<17|HF|17> = -14.24820 0.1436E-8 <17|DFT|17> = -11.81419 -.5073E-8
<18|HF|18> = -15.36917 0.1391E-8 <18|DFT|18> = -14.27340 0.2528E-7
<19|HF|19> = -14.77960 0.2159E-8 <19|DFT|19> = -13.99996 0.3600E-8
<20|HF|20> = -14.48903 -.8572E-8 <20|DFT|20> = -13.28265 0.5990E-8
<21|HF|21> = -15.51189 -.3701E-8 <21|DFT|21> = -17.09624 0.1695E-7
<22|HF|22> = -14.27711 -.4530E-8 <22|DFT|22> = -16.20653 -.2379E-7
<23|HF|23> = -14.10186 -.2659E-8 <23|DFT|23> = -16.32574 0.1330E-7
<24|HF|24> = -13.57615 -.1396E-8 <24|DFT|24> = -16.19594 -.460E-09
<25|HF|25> = -13.54424 -.2222E-8 <25|DFT|25> = -16.29615 0.5074E-8
<26|HF|26> = -14.11265 0.976E-09 <26|DFT|26> = -17.08383 0.9098E-8
<27|HF|27> = -9.000096 -.1069E-8 <27|DFT|27> = -14.20399 0.6484E-8
<28|HF|28> = -9.121168 -.459E-09 <28|DFT|28> = -14.85955 -.1036E-7
<29|HF|29> = -8.503369 0.545E-09 <29|DFT|29> = -14.20354 -.2088E-8
<30|HF|30> = -7.850781 0.130E-09 <30|DFT|30> = -13.42479 0.1232E-7
<31|HF|31> = -6.868309 0.152E-09 <31|DFT|31> = -12.57722 0.8649E-8
<32|HF|32> = -6.564259 0.286E-10 <32|DFT|32> = -13.32420 -.2671E-7
<33|HF|33> = -6.429815 -.228E-10 <33|DFT|33> = -13.23470 -.1766E-7
<34|HF|34> = -7.024964 -.118E-09 <34|DFT|34> = -14.60887 -.2646E-8
<35|HF|35> = -6.049455 -.438E-09 <35|DFT|35> = -12.00956 -.7287E-8
<36|HF|36> = -7.231922 0.119E-09 <36|DFT|36> = -14.74657 -.4571E-8
<37|HF|37> = -6.548102 -.649E-11 <37|DFT|37> = -13.34290 0.2238E-7
<38|HF|38> = -5.614155 -.254E-10 <38|DFT|38> = -11.82552 -.2884E-8
<39|HF|39> = -5.410748 0.488E-10 <39|DFT|39> = -11.20850 0.3314E-8
<40|HF|40> = -5.495099 0.448E-10 <40|DFT|40> = -11.90786 -.9036E-8
<41|HF|41> = -5.019164 0.230E-09 <41|DFT|41> = -10.93168 0.1501E-8
<42|HF|42> = -5.070602 -.611E-10 <42|DFT|42> = -11.11873 0.1250E-8
XC HF and DFT [eV] @ K [6] (iku):-0.504907 0.000000 0.166667
<14|HF|14> = -17.93870 -.5080E-8 <14|DFT|14> = -12.18408 -.7486E-8
<15|HF|15> = -14.70179 0.6539E-8 <15|DFT|15> = -11.43368 0.1818E-8
<16|HF|16> = -14.15094 -.2935E-8 <16|DFT|16> = -11.09401 0.312E-09
<17|HF|17> = -14.43924 -.1817E-8 <17|DFT|17> = -12.03680 -.3512E-8
<18|HF|18> = -15.28434 -.841E-09 <18|DFT|18> = -14.21740 0.2570E-7
<19|HF|19> = -14.66221 -.1628E-8 <19|DFT|19> = -13.95784 0.1480E-7
<20|HF|20> = -14.61626 0.2232E-8 <20|DFT|20> = -13.55332 -.1842E-8
<21|HF|21> = -15.30902 -.2360E-8 <21|DFT|21> = -17.03778 0.2318E-7
<22|HF|22> = -14.38979 0.495E-09 <22|DFT|22> = -16.23308 0.1122E-7
<23|HF|23> = -14.02964 0.4559E-8 <23|DFT|23> = -16.24722 -.2444E-7
<24|HF|24> = -13.64897 0.461E-09 <24|DFT|24> = -16.12444 0.9495E-8
<25|HF|25> = -13.85893 0.1369E-8 <25|DFT|25> = -16.33946 -.6467E-8
<26|HF|26> = -13.99445 0.4941E-8 <26|DFT|26> = -16.74214 0.2844E-7
<27|HF|27> = -9.231321 0.672E-09 <27|DFT|27> = -14.41189 -.1653E-7
<28|HF|28> = -8.838143 0.275E-09 <28|DFT|28> = -14.41234 0.2331E-8
<29|HF|29> = -8.630765 0.261E-09 <29|DFT|29> = -14.35599 0.5331E-8
<30|HF|30> = -8.463832 0.157E-09 <30|DFT|30> = -13.60821 0.8020E-8
<31|HF|31> = -6.671548 -.271E-10 <31|DFT|31> = -13.05337 -.6870E-8
<32|HF|32> = -6.527847 -.164E-09 <32|DFT|32> = -13.02794 0.3008E-8
<33|HF|33> = -6.316684 0.147E-09 <33|DFT|33> = -13.10830 0.4557E-8
<34|HF|34> = -6.992325 -.201E-09 <34|DFT|34> = -14.30436 0.2102E-7
<35|HF|35> = -6.179054 -.241E-10 <35|DFT|35> = -12.46835 0.1100E-7
<36|HF|36> = -7.281179 -.236E-09 <36|DFT|36> = -14.78586 -.8132E-8
<37|HF|37> = -6.398130 0.342E-09 <37|DFT|37> = -13.31246 -.1559E-7
<38|HF|38> = -5.600625 0.120E-09 <38|DFT|38> = -11.77332 -.2823E-8
<39|HF|39> = -5.334921 0.268E-09 <39|DFT|39> = -11.06846 -.1780E-8
<40|HF|40> = -4.961418 -.153E-09 <40|DFT|40> = -10.87747 0.7649E-8
<41|HF|41> = -5.367790 0.213E-09 <41|DFT|41> = -11.82613 0.3365E-8
<42|HF|42> = -5.523947 -.311E-09 <42|DFT|42> = -11.82001 -.244E-09
XC HF and DFT [eV] @ K [7] (iku):-0.605888 0.000000 0.200000
<14|HF|14> = -17.96054 0.2822E-8 <14|DFT|14> = -12.15804 -.221E-09
<15|HF|15> = -14.41995 -.702E-09 <15|DFT|15> = -11.09294 -.3136E-8
<16|HF|16> = -14.33486 0.1754E-8 <16|DFT|16> = -10.97676 -.4898E-8
<17|HF|17> = -14.60010 0.1029E-7 <17|DFT|17> = -12.37401 -.8064E-8
<18|HF|18> = -15.14761 -.3556E-8 <18|DFT|18> = -14.07392 -.1087E-7
<19|HF|19> = -14.45317 0.2750E-8 <19|DFT|19> = -13.71098 0.9356E-8
<20|HF|20> = -14.76992 -.3869E-8 <20|DFT|20> = -13.85596 -.4097E-8
<21|HF|21> = -15.07867 0.4366E-8 <21|DFT|21> = -16.99859 0.2260E-7
<22|HF|22> = -14.42950 0.7081E-8 <22|DFT|22> = -16.24685 0.1540E-7
<23|HF|23> = -13.70722 0.1591E-8 <23|DFT|23> = -15.90283 -.1104E-7
<24|HF|24> = -14.04366 -.5641E-8 <24|DFT|24> = -16.21308 0.3870E-7
<25|HF|25> = -14.30140 -.606E-09 <25|DFT|25> = -16.75814 -.1587E-7
<26|HF|26> = -13.50565 0.1535E-8 <26|DFT|26> = -16.02564 0.1753E-7
<27|HF|27> = -9.176702 0.265E-09 <27|DFT|27> = -14.36127 0.1799E-7
<28|HF|28> = -8.753850 0.472E-09 <28|DFT|28> = -14.27097 -.1512E-7
<29|HF|29> = -8.729534 -.128E-10 <29|DFT|29> = -13.84102 0.1103E-7
<30|HF|30> = -8.679788 0.455E-10 <30|DFT|30> = -14.34958 0.5580E-8
<31|HF|31> = -7.041461 0.540E-10 <31|DFT|31> = -13.65410 -.8912E-8
<32|HF|32> = -6.644034 -.254E-10 <32|DFT|32> = -13.18519 0.5944E-8
<33|HF|33> = -6.915473 -.730E-10 <33|DFT|33> = -14.01192 -.3666E-7
<34|HF|34> = -5.958461 0.659E-10 <34|DFT|34> = -12.38419 0.4143E-8
<35|HF|35> = -6.332416 -.103E-09 <35|DFT|35> = -13.06372 0.2220E-7
<36|HF|36> = -7.305442 0.677E-10 <36|DFT|36> = -14.83604 0.1943E-7
<37|HF|37> = -5.957663 0.168E-09 <37|DFT|37> = -12.42806 -.4531E-8
<38|HF|38> = -5.628142 -.164E-09 <38|DFT|38> = -11.85001 -.960E-09
<39|HF|39> = -5.532853 0.237E-09 <39|DFT|39> = -11.64691 -.3400E-8
<40|HF|40> = -5.028915 -.122E-09 <40|DFT|40> = -10.84046 -.296E-09
<41|HF|41> = -5.318498 0.180E-09 <41|DFT|41> = -11.97123 -.9284E-8
<42|HF|42> = -5.662619 -.200E-09 <42|DFT|42> = -12.43334 0.5430E-8
...
...
...
XC HF and DFT [eV] @ K [286] (iku): 1.312758 0.100981 0.000000
<14|HF|14> = -17.85859 0.744E-09 <14|DFT|14> = -11.70637 -.6344E-8
<15|HF|15> = -14.57723 -.3857E-8 <15|DFT|15> = -12.03447 0.9189E-8
<16|HF|16> = -14.60389 0.2665E-8 <16|DFT|16> = -12.77277 -.4030E-8
<17|HF|17> = -14.83092 0.1563E-8 <17|DFT|17> = -13.62961 0.3507E-8
<18|HF|18> = -15.14186 -.6950E-8 <18|DFT|18> = -14.08207 0.1388E-7
<19|HF|19> = -14.00180 0.723E-09 <19|DFT|19> = -11.98361 -.4899E-8
<20|HF|20> = -14.17930 0.657E-09 <20|DFT|20> = -12.50512 -.114E-09
<21|HF|21> = -13.76245 -.4578E-8 <21|DFT|21> = -14.78500 0.3164E-7
<22|HF|22> = -12.51563 -.1154E-8 <22|DFT|22> = -14.05246 0.1571E-8
<23|HF|23> = -12.83495 0.5918E-8 <23|DFT|23> = -14.44295 0.1050E-7
<24|HF|24> = -12.47852 0.186E-09 <24|DFT|24> = -16.68879 -.2580E-7
<25|HF|25> = -12.31513 0.932E-09 <25|DFT|25> = -16.69402 -.1464E-7
<26|HF|26> = -10.57697 -.773E-09 <26|DFT|26> = -14.85029 -.1726E-7
<27|HF|27> = -10.20150 -.299E-09 <27|DFT|27> = -15.03926 0.1400E-7
<28|HF|28> = -10.31247 0.399E-09 <28|DFT|28> = -17.24200 -.7939E-8
<29|HF|29> = -6.382585 -.324E-09 <29|DFT|29> = -12.83082 -.2253E-8
<30|HF|30> = -8.431004 -.413E-09 <30|DFT|30> = -14.27176 0.1131E-7
<31|HF|31> = -8.309942 0.297E-09 <31|DFT|31> = -14.39252 0.4840E-8
<32|HF|32> = -6.616825 0.472E-10 <32|DFT|32> = -13.32338 -.458E-09
<33|HF|33> = -5.856226 -.280E-09 <33|DFT|33> = -11.21229 0.3750E-8
<34|HF|34> = -6.640201 -.262E-09 <34|DFT|34> = -13.24817 0.867E-09
<35|HF|35> = -6.545007 -.693E-10 <35|DFT|35> = -13.64968 -.311E-09
<36|HF|36> = -7.079821 -.893E-10 <36|DFT|36> = -14.36676 0.5863E-8
<37|HF|37> = -5.918312 0.623E-10 <37|DFT|37> = -11.73361 -.3020E-8
<38|HF|38> = -5.660262 0.201E-09 <38|DFT|38> = -11.61180 0.594E-09
<39|HF|39> = -5.034415 -.391E-09 <39|DFT|39> = -9.975514 0.6546E-8
<40|HF|40> = -5.690867 -.316E-09 <40|DFT|40> = -11.98104 -.1532E-7
<41|HF|41> = -5.976894 0.254E-10 <41|DFT|41> = -12.52638 0.6601E-8
<42|HF|42> = -4.839056 -.145E-09 <42|DFT|42> = -11.59111 -.7837E-8
XC HF and DFT [eV] @ K [287] (iku): 0.000000 0.000000 0.466667
<14|HF|14> = -17.87744 0.9698E-8 <14|DFT|14> = -11.67364 0.3912E-8
<15|HF|15> = -15.01333 -.1712E-7 <15|DFT|15> = -12.56815 -.8822E-8
<16|HF|16> = -14.90850 -.6644E-8 <16|DFT|16> = -13.19038 -.2699E-7
<17|HF|17> = -15.37573 0.2075E-8 <17|DFT|17> = -14.33942 0.1486E-8
<18|HF|18> = -15.37576 0.2223E-8 <18|DFT|18> = -14.33941 0.2075E-7
<19|HF|19> = -14.26185 -.7635E-8 <19|DFT|19> = -12.50450 -.961E-09
<20|HF|20> = -14.26182 0.7967E-8 <20|DFT|20> = -12.50446 -.4700E-8
<21|HF|21> = -15.81586 -.1576E-8 <21|DFT|21> = -17.25831 0.5085E-7
<22|HF|22> = -12.93012 -.4412E-8 <22|DFT|22> = -14.20038 0.2006E-7
<23|HF|23> = -10.61744 -.1299E-7 <23|DFT|23> = -11.93231 0.7553E-8
<24|HF|24> = -12.51545 0.2598E-8 <24|DFT|24> = -17.62832 0.1121E-7
<25|HF|25> = -11.71585 -.1084E-8 <25|DFT|25> = -16.38286 -.6086E-8
<26|HF|26> = -11.71585 -.542E-09 <26|DFT|26> = -16.38287 -.3554E-7
<27|HF|27> = -10.40970 0.1544E-8 <27|DFT|27> = -14.84216 0.3512E-7
<28|HF|28> = -9.865323 -.314E-09 <28|DFT|28> = -16.30241 0.2068E-7
<29|HF|29> = -6.832389 -.490E-09 <29|DFT|29> = -13.35809 -.6497E-8
<30|HF|30> = -8.369765 0.271E-09 <30|DFT|30> = -14.58411 0.2411E-7
<31|HF|31> = -8.369769 0.473E-09 <31|DFT|31> = -14.58411 -.6119E-8
<32|HF|32> = -6.611637 0.613E-10 <32|DFT|32> = -12.41452 0.1497E-7
<33|HF|33> = -6.643274 0.388E-10 <33|DFT|33> = -14.43289 0.7364E-8
<34|HF|34> = -6.049872 -.213E-10 <34|DFT|34> = -12.34906 -.635E-10
<35|HF|35> = -5.940149 0.341E-09 <35|DFT|35> = -12.24674 0.1989E-7
<36|HF|36> = -7.213347 -.112E-09 <36|DFT|36> = -14.53855 -.657E-09
<37|HF|37> = -7.213347 0.190E-09 <37|DFT|37> = -14.53852 0.1366E-7
<38|HF|38> = -5.155412 -.240E-09 <38|DFT|38> = -9.874955 0.2193E-8
<39|HF|39> = -6.631032 -.340E-09 <39|DFT|39> = -13.41179 -.1042E-7
<40|HF|40> = -5.198212 0.249E-10 <40|DFT|40> = -10.13739 0.1028E-8
<41|HF|41> = -5.198210 0.163E-09 <41|DFT|41> = -10.13741 -.7907E-8
<42|HF|42> = -5.333926 0.615E-10 <42|DFT|42> = -12.42856 0.1639E-7
XC HF and DFT [eV] @ K [288] (iku): 1.413740 0.000000 0.000000
<14|HF|14> = -17.83077 0.1282E-7 <14|DFT|14> = -11.63938 0.6376E-8
<15|HF|15> = -14.73131 -.1011E-7 <15|DFT|15> = -12.31422 -.5169E-8
<16|HF|16> = -14.48380 0.2290E-8 <16|DFT|16> = -12.66740 -.7740E-8
<17|HF|17> = -14.94398 -.1178E-8 <17|DFT|17> = -13.88083 -.2911E-8
<18|HF|18> = -15.28321 -.3293E-8 <18|DFT|18> = -14.27635 -.1167E-7
<19|HF|19> = -13.97771 0.597E-09 <19|DFT|19> = -12.17193 -.1013E-7
<20|HF|20> = -14.20497 0.2542E-8 <20|DFT|20> = -12.49886 0.6857E-8
<21|HF|21> = -13.75848 0.1440E-8 <21|DFT|21> = -14.77172 -.1086E-8
<22|HF|22> = -13.03338 -.4573E-8 <22|DFT|22> = -14.63341 -.888E-09
<23|HF|23> = -10.79175 0.1042E-7 <23|DFT|23> = -12.01774 -.3117E-8
<24|HF|24> = -11.65043 -.1949E-8 <24|DFT|24> = -16.59735 0.8368E-7
<25|HF|25> = -11.48709 -.2356E-8 <25|DFT|25> = -16.01662 -.4286E-8
<26|HF|26> = -10.78265 0.250E-09 <26|DFT|26> = -15.48254 -.1075E-7
<27|HF|27> = -10.21399 0.1428E-8 <27|DFT|27> = -14.52617 -.1013E-7
<28|HF|28> = -10.52488 -.412E-09 <28|DFT|28> = -17.78116 -.9400E-8
<29|HF|29> = -6.634871 -.146E-09 <29|DFT|29> = -13.12740 0.2891E-7
<30|HF|30> = -8.257947 0.643E-09 <30|DFT|30> = -14.41672 0.1236E-7
<31|HF|31> = -8.261642 0.313E-09 <31|DFT|31> = -14.40970 0.7872E-8
<32|HF|32> = -6.453410 -.452E-09 <32|DFT|32> = -12.29982 0.7264E-8
<33|HF|33> = -6.448024 -.614E-09 <33|DFT|33> = -13.89846 -.1243E-7
<34|HF|34> = -6.372234 0.151E-09 <34|DFT|34> = -12.59303 0.6610E-8
<35|HF|35> = -6.146338 -.833E-10 <35|DFT|35> = -12.76955 0.5064E-8
<36|HF|36> = -7.178423 -.549E-10 <36|DFT|36> = -14.44441 0.2175E-8
<37|HF|37> = -6.102602 -.392E-09 <37|DFT|37> = -12.33087 0.4552E-8
<38|HF|38> = -5.011278 0.425E-09 <38|DFT|38> = -9.633569 -.1350E-7
<39|HF|39> = -6.349826 -.197E-09 <39|DFT|39> = -12.76545 0.3657E-8
<40|HF|40> = -5.169355 -.410E-09 <40|DFT|40> = -10.23722 -.3900E-8
<41|HF|41> = -5.777095 -.129E-09 <41|DFT|41> = -11.80916 -.1969E-8
<42|HF|42> = -5.149503 -.162E-09 <42|DFT|42> = -12.12778 0.1058E-7
CpuTiming [Min/Max/Average]: 02s/02s/02s
[05] Dynamical Dielectric Matrix
================================
[RESTARTer] Section(s) completed for ./SAVE//db.em1d :152
[RD./SAVE//db.em1d]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Dyn. dielectric f. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 401
*ERR* X band range : 14 42
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 2.541677 0.371953
X poles [o/o]: 100.0000
Rl vectors in the sum : 755
[r,Vnl] included :yes
Field direction : 0.000 0.000 0.1000E-4
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
*ERR* :: X energy range [ev]: 0.00000 24.69861
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 500
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[RD./SAVE//db.dipoles]--------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
*WRN* RL vectors (WF): 48211
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
X band range : 1 80
X e/h energy range [ev]:-1.000000 -1.000000
Metallic bands : 28
Filled bands : 23
RL vectors in the sum : 48211
[r,Vnl] included :yes
Transitions ordered :yes
Using shifted grids :no
Field momentum norm :0.1000E-4
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[X/K] Drude contribution @[ev]: 2.541677 0.371953
[X/K] Drude reference freq. for w=0 is [eV]:0.153E-39
[X-CG] R(p) Tot o/o(of R) : 8063 97878 100
[FFT-X] Mesh size: 20 20 20
[WF loader] Normalization (few states) min/max :0.440E-09 0.982
[WR./SAVE//db.em1d]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Dyn. dielectric f. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 401
X band range : 22 30
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 2.541677 0.371953
X poles [o/o]: 100.0000
Rl vectors in the sum : 755
[r,Vnl] included :yes
Field direction : 0.000 0.000 0.1000E-4
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
:: X energy range [ev]: 0.000000 6.458221
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 500
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[X-CG] R(p) Tot o/o(of R) : 34598 105757 100
[X-CG] R(p) Tot o/o(of R) : 35262 105862 100
[X-CG] R(p) Tot o/o(of R) : 35590 106090 100
[X-CG] R(p) Tot o/o(of R) : 35532 106158 100
[X-CG] R(p) Tot o/o(of R) : 35775 106241 100
[X-CG] R(p) Tot o/o(of R) : 35475 106272 100
[X-CG] R(p) Tot o/o(of R) : 35691 106375 100
[X-CG] R(p) Tot o/o(of R) : 35113 105750 100
[X-CG] R(p) Tot o/o(of R) : 44816 105993 100
[X-CG] R(p) Tot o/o(of R) : 45205 106157 100
[X-CG] R(p) Tot o/o(of R) : 45296 106222 100
[X-CG] R(p) Tot o/o(of R) : 45437 106313 100
[X-CG] R(p) Tot o/o(of R) : 45298 106420 100
[X-CG] R(p) Tot o/o(of R) : 45746 106490 100
[X-CG] R(p) Tot o/o(of R) : 45512 106494 100
[X-CG] R(p) Tot o/o(of R) : 45389 106421 100
[X-CG] R(p) Tot o/o(of R) : 45184 106313 100
[X-CG] R(p) Tot o/o(of R) : 45250 106218 100
[X-CG] R(p) Tot o/o(of R) : 45197 106174 100
[X-CG] R(p) Tot o/o(of R) : 44960 106013 100
[X-CG] R(p) Tot o/o(of R) : 23197 105226 100
[X-CG] R(p) Tot o/o(of R) : 35610 106127 100
[X-CG] R(p) Tot o/o(of R) : 45307 106341 100
[X-CG] R(p) Tot o/o(of R) : 45441 106422 100
[X-CG] R(p) Tot o/o(of R) : 45596 106540 100
[X-CG] R(p) Tot o/o(of R) : 45561 106654 100
[X-CG] R(p) Tot o/o(of R) : 45639 106774 100
[X-CG] R(p) Tot o/o(of R) : 45816 106760 100
[X-CG] R(p) Tot o/o(of R) : 45795 106651 100
[X-CG] R(p) Tot o/o(of R) : 45541 106549 100
[X-CG] R(p) Tot o/o(of R) : 45426 106445 100
[X-CG] R(p) Tot o/o(of R) : 45383 106392 100
[X-CG] R(p) Tot o/o(of R) : 23390 105593 100
[X-CG] R(p) Tot o/o(of R) : 35627 106457 100
[X-CG] R(p) Tot o/o(of R) : 45632 106662 100
[X-CG] R(p) Tot o/o(of R) : 45989 106821 100
[X-CG] R(p) Tot o/o(of R) : 45640 106988 100
[X-CG] R(p) Tot o/o(of R) : 45772 107113 100
[X-CG] R(p) Tot o/o(of R) : 45744 107089 100
[X-CG] R(p) Tot o/o(of R) : 45835 106992 100
[X-CG] R(p) Tot o/o(of R) : 45814 106825 100
[X-CG] R(p) Tot o/o(of R) : 45649 106683 100
[X-CG] R(p) Tot o/o(of R) : 23582 105955 100
[X-CG] R(p) Tot o/o(of R) : 35826 107008 100
[X-CG] R(p) Tot o/o(of R) : 45978 107258 100
[X-CG] R(p) Tot o/o(of R) : 45992 107404 100
[X-CG] R(p) Tot o/o(of R) : 45907 107486 100
[X-CG] R(p) Tot o/o(of R) : 46259 107459 100
[X-CG] R(p) Tot o/o(of R) : 46239 107379 100
[X-CG] R(p) Tot o/o(of R) : 45959 107222 100
[X-CG] R(p) Tot o/o(of R) : 23686 106530 100
[X-CG] R(p) Tot o/o(of R) : 36117 107582 100
[X-CG] R(p) Tot o/o(of R) : 46283 107854 100
[X-CG] R(p) Tot o/o(of R) : 46334 107855 100
[X-CG] R(p) Tot o/o(of R) : 46625 107862 100
[X-CG] R(p) Tot o/o(of R) : 46461 107797 100
[X-CG] R(p) Tot o/o(of R) : 23973 107125 100
[X-CG] R(p) Tot o/o(of R) : 36397 108044 100
[X-CG] R(p) Tot o/o(of R) : 46475 108095 100
[X-CG] R(p) Tot o/o(of R) : 46415 108103 100
[X-CG] R(p) Tot o/o(of R) : 24097 107663 100
[X-CG] R(p) Tot o/o(of R) : 36517 108179 100
[X-CG] R(p) Tot o/o(of R) : 23997 107824 100
[X-CG] R(p) Tot o/o(of R) : 14143 104884 100
[X-CG] R(p) Tot o/o(of R) : 34773 105712 100
[X-CG] R(p) Tot o/o(of R) : 35336 105877 100
[X-CG] R(p) Tot o/o(of R) : 35288 106071 100
[X-CG] R(p) Tot o/o(of R) : 35369 106132 100
[X-CG] R(p) Tot o/o(of R) : 35437 106201 100
[X-CG] R(p) Tot o/o(of R) : 35612 106282 100
[X-CG] R(p) Tot o/o(of R) : 35484 106357 100
[X-CG] R(p) Tot o/o(of R) : 35601 106397 100
[X-CG] R(p) Tot o/o(of R) : 35467 106306 100
[X-CG] R(p) Tot o/o(of R) : 35554 106230 100
[X-CG] R(p) Tot o/o(of R) : 35733 106169 100
[X-CG] R(p) Tot o/o(of R) : 35587 106111 100
[X-CG] R(p) Tot o/o(of R) : 23330 105408 100
[X-CG] R(p) Tot o/o(of R) : 35221 105787 100
[X-CG] R(p) Tot o/o(of R) : 44849 105993 100
[X-CG] R(p) Tot o/o(of R) : 45326 106141 100
[X-CG] R(p) Tot o/o(of R) : 45218 106193 100
[X-CG] R(p) Tot o/o(of R) : 45338 106315 100
[X-CG] R(p) Tot o/o(of R) : 45618 106404 100
[X-CG] R(p) Tot o/o(of R) : 45457 106484 100
[X-CG] R(p) Tot o/o(of R) : 45615 106519 100
[X-CG] R(p) Tot o/o(of R) : 45610 106416 100
[X-CG] R(p) Tot o/o(of R) : 45496 106317 100
[X-CG] R(p) Tot o/o(of R) : 45352 106223 100
[X-CG] R(p) Tot o/o(of R) : 35371 106071 100
[X-CG] R(p) Tot o/o(of R) : 35392 106087 100
[X-CG] R(p) Tot o/o(of R) : 45376 106309 100
[X-CG] R(p) Tot o/o(of R) : 45558 106396 100
[X-CG] R(p) Tot o/o(of R) : 45505 106532 100
[X-CG] R(p) Tot o/o(of R) : 45525 106657 100
[X-CG] R(p) Tot o/o(of R) : 45928 106776 100
[X-CG] R(p) Tot o/o(of R) : 45725 106745 100
[X-CG] R(p) Tot o/o(of R) : 45456 106657 100
[X-CG] R(p) Tot o/o(of R) : 45568 106560 100
[X-CG] R(p) Tot o/o(of R) : 35401 106333 100
[X-CG] R(p) Tot o/o(of R) : 35640 106157 100
[X-CG] R(p) Tot o/o(of R) : 35733 106483 100
[X-CG] R(p) Tot o/o(of R) : 45533 106685 100
[X-CG] R(p) Tot o/o(of R) : 45572 106855 100
[X-CG] R(p) Tot o/o(of R) : 45807 107004 100
[X-CG] R(p) Tot o/o(of R) : 45817 107106 100
[X-CG] R(p) Tot o/o(of R) : 45953 107114 100
[X-CG] R(p) Tot o/o(of R) : 46063 106990 100
[X-CG] R(p) Tot o/o(of R) : 35748 106696 100
[X-CG] R(p) Tot o/o(of R) : 35770 106516 100
[X-CG] R(p) Tot o/o(of R) : 45309 106365 100
[X-CG] R(p) Tot o/o(of R) : 35882 107049 100
[X-CG] R(p) Tot o/o(of R) : 45932 107316 100
[X-CG] R(p) Tot o/o(of R) : 46081 107435 100
[X-CG] R(p) Tot o/o(of R) : 46188 107508 100
[X-CG] R(p) Tot o/o(of R) : 46247 107465 100
[X-CG] R(p) Tot o/o(of R) : 35907 107317 100
[X-CG] R(p) Tot o/o(of R) : 35941 106989 100
[X-CG] R(p) Tot o/o(of R) : 45640 106666 100
[X-CG] R(p) Tot o/o(of R) : 45314 106443 100
[X-CG] R(p) Tot o/o(of R) : 36122 107614 100
[X-CG] R(p) Tot o/o(of R) : 46545 107867 100
[X-CG] R(p) Tot o/o(of R) : 46335 107887 100
[X-CG] R(p) Tot o/o(of R) : 36214 107845 100
[X-CG] R(p) Tot o/o(of R) : 36153 107488 100
[X-CG] R(p) Tot o/o(of R) : 45854 107201 100
[X-CG] R(p) Tot o/o(of R) : 45842 106814 100
[X-CG] R(p) Tot o/o(of R) : 45389 106555 100
[X-CG] R(p) Tot o/o(of R) : 36365 108052 100
[X-CG] R(p) Tot o/o(of R) : 36156 108071 100
[X-CG] R(p) Tot o/o(of R) : 36490 107978 100
[X-CG] R(p) Tot o/o(of R) : 46415 107786 100
[X-CG] R(p) Tot o/o(of R) : 45987 107385 100
[X-CG] R(p) Tot o/o(of R) : 46002 106960 100
[X-CG] R(p) Tot o/o(of R) : 45647 106651 100
[X-CG] R(p) Tot o/o(of R) : 36558 108148 100
[X-CG] R(p) Tot o/o(of R) : 46630 108077 100
[X-CG] R(p) Tot o/o(of R) : 46443 107845 100
[X-CG] R(p) Tot o/o(of R) : 46123 107454 100
[X-CG] R(p) Tot o/o(of R) : 45924 107098 100
[X-CG] R(p) Tot o/o(of R) : 45748 106772 100
[X-CG] R(p) Tot o/o(of R) : 36511 108195 100
[X-CG] R(p) Tot o/o(of R) : 46513 108078 100
[X-CG] R(p) Tot o/o(of R) : 46373 107845 100
[X-CG] R(p) Tot o/o(of R) : 46038 107471 100
[X-CG] R(p) Tot o/o(of R) : 46031 107091 100
[X-CG] R(p) Tot o/o(of R) : 36315 107998 100
[X-CG] R(p) Tot o/o(of R) : 46300 107817 100
[X-CG] R(p) Tot o/o(of R) : 46162 107370 100
[X-CG] R(p) Tot o/o(of R) : 45818 106971 100
[X-CG] R(p) Tot o/o(of R) : 36157 107547 100
[X-CG] R(p) Tot o/o(of R) : 45921 107226 100
[X-CG] R(p) Tot o/o(of R) : 45786 106803 100
[X-CG] R(p) Tot o/o(of R) : 35998 106978 100
[X-CG] R(p) Tot o/o(of R) : 45551 106669 100
[X-CG] R(p) Tot o/o(of R) : 35595 106483 100
[X-CG] R(p) Tot o/o(of R) : 14248 105044 100
[X-CG] R(p) Tot o/o(of R) : 34915 105741 100
[X-CG] R(p) Tot o/o(of R) : 35300 105881 100
[X-CG] R(p) Tot o/o(of R) : 35542 106049 100
[X-CG] R(p) Tot o/o(of R) : 35535 106114 100
[X-CG] R(p) Tot o/o(of R) : 35508 106183 100
[X-CG] R(p) Tot o/o(of R) : 35603 106313 100
[X-CG] R(p) Tot o/o(of R) : 35636 106386 100
[X-CG] R(p) Tot o/o(of R) : 35707 106368 100
[X-CG] R(p) Tot o/o(of R) : 35605 106317 100
[X-CG] R(p) Tot o/o(of R) : 35601 106231 100
[X-CG] R(p) Tot o/o(of R) : 23251 105672 100
[X-CG] R(p) Tot o/o(of R) : 35038 105803 100
[X-CG] R(p) Tot o/o(of R) : 45096 105976 100
[X-CG] R(p) Tot o/o(of R) : 45326 106126 100
[X-CG] R(p) Tot o/o(of R) : 45427 106187 100
[X-CG] R(p) Tot o/o(of R) : 45474 106279 100
[X-CG] R(p) Tot o/o(of R) : 45428 106415 100
[X-CG] R(p) Tot o/o(of R) : 45712 106491 100
[X-CG] R(p) Tot o/o(of R) : 45437 106527 100
[X-CG] R(p) Tot o/o(of R) : 45478 106414 100
[X-CG] R(p) Tot o/o(of R) : 35378 106175 100
[X-CG] R(p) Tot o/o(of R) : 35633 106108 100
[X-CG] R(p) Tot o/o(of R) : 45276 106322 100
[X-CG] R(p) Tot o/o(of R) : 45331 106426 100
[X-CG] R(p) Tot o/o(of R) : 45688 106561 100
[X-CG] R(p) Tot o/o(of R) : 45612 106662 100
[X-CG] R(p) Tot o/o(of R) : 45662 106780 100
[X-CG] R(p) Tot o/o(of R) : 45810 106756 100
[X-CG] R(p) Tot o/o(of R) : 35589 106537 100
[X-CG] R(p) Tot o/o(of R) : 35572 106512 100
[X-CG] R(p) Tot o/o(of R) : 45632 106730 100
[X-CG] R(p) Tot o/o(of R) : 45741 106875 100
[X-CG] R(p) Tot o/o(of R) : 45919 107030 100
[X-CG] R(p) Tot o/o(of R) : 45986 107107 100
[X-CG] R(p) Tot o/o(of R) : 35687 107024 100
[X-CG] R(p) Tot o/o(of R) : 36030 107084 100
[X-CG] R(p) Tot o/o(of R) : 46149 107358 100
[X-CG] R(p) Tot o/o(of R) : 46070 107452 100
[X-CG] R(p) Tot o/o(of R) : 35784 107468 100
[X-CG] R(p) Tot o/o(of R) : 35963 106972 100
[X-CG] R(p) Tot o/o(of R) : 36117 107624 100
[X-CG] R(p) Tot o/o(of R) : 36119 107826 100
[X-CG] R(p) Tot o/o(of R) : 36092 107510 100
[X-CG] R(p) Tot o/o(of R) : 46159 107226 100
[X-CG] R(p) Tot o/o(of R) : 36441 107962 100
[X-CG] R(p) Tot o/o(of R) : 46322 107785 100
[X-CG] R(p) Tot o/o(of R) : 46145 107380 100
[X-CG] R(p) Tot o/o(of R) : 36588 108182 100
[X-CG] R(p) Tot o/o(of R) : 46642 108091 100
[X-CG] R(p) Tot o/o(of R) : 46377 107835 100
[X-CG] R(p) Tot o/o(of R) : 46095 107458 100
[X-CG] R(p) Tot o/o(of R) : 36442 108183 100
[X-CG] R(p) Tot o/o(of R) : 46668 108086 100
[X-CG] R(p) Tot o/o(of R) : 46554 107842 100
[X-CG] R(p) Tot o/o(of R) : 36320 107988 100
[X-CG] R(p) Tot o/o(of R) : 46476 107803 100
[X-CG] R(p) Tot o/o(of R) : 36073 107488 100
[X-CG] R(p) Tot o/o(of R) : 14281 105068 100
[X-CG] R(p) Tot o/o(of R) : 35045 105773 100
[X-CG] R(p) Tot o/o(of R) : 35340 105926 100
[X-CG] R(p) Tot o/o(of R) : 35536 106042 100
and the input-file:
#
# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
# |__/ |__/ |__/|__/ |__/|_______/ \______/
#
# GPL Version 3.4.1 Revision 3187
# http://www.yambo-code.org
#
gw0 # [R GW] GoWo Quasiparticle energy levels
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
FFTGvecs= 755 RL # [FFT] Plane-waves
EXXRLvcs= 505 RL # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
NGsBlkXd= 401 RL # [Xd] Response block size
% QpntsRXd
1 | 288 | # [Xd] Transferred momenta
%
% BndsRnXd
22 | 30 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 500 # [Xd] Total Energy steps
% LongDrXd
0.000000 | 0.000000 | 1.000000 | # [Xd] [cc] Electric Field
%
% GbndRnge
1 | 80 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|288| 14| 42|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1|288| 0.0|-1.0|
%
Thanks and Regards
Stephan
The report file:
::: ::: ::: :::: :::: ::::::::: ::::::::
:+: :+: :+: :+: +:+:+: :+:+:+ :+: :+: :+: :+:
+:+ +:+ +:+ +:+ +:+ +:+:+ +:+ +:+ +:+ +:+ +:+
+#++: +#++:++#++: +#+ +:+ +#+ +#++:++#+ +#+ +:+
+#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+ +#+
#+# #+# #+# #+# #+# #+# #+# #+# #+#
### ### ### ### ### ######### ########
GPL Version 3.4.1 Revision 3187
http://www.yambo-code.org
YAMBO@QuanCal x 004 CPUs * 07/21/2015 17:18
[01] Files & I/O Directories
============================
CORE databases in .
Additional I/O in .
Communications in .
Input file is yambo.in
Report file is ./r_em1d_HF_and_locXC_gw0_01
Log file is ./l_em1d_HF_and_locXC_gw0_03
[RD./SAVE//s.db1]-------------------------------------------
Bands : 80
K-points : 288
G-vectors [RL space]: 336209
Components [wavefunctions]: 42067
Symmetries [spatial]: 16
Spinor components : 1
Spin polarizations : 1
Temperature [ev]: 0.02585
Electrons : 52.00000
WF G-vectors : 48202
Max atoms/species : 2
No. of atom species : 3
Magnetic symmetries : no
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[02] CORE Variables Setup
=========================
[02.01] Unit cells
==================
Unit cell is Unknown
... containing 1Ca2Fe2As atoms
... with scaling factors [a.u.]: 11.08324 11.08324 11.08324
Direct Lattice(DL) unit cell [iru / cc(a.u.)]
A1 = 0.330094 -0.330094 1.000000 3.658510 -3.658510 11.08324
A2 = 0.330094 0.330094 1.000000 3.658510 3.658510 11.08324
A3 =-0.330094 -0.330094 1.000000 -3.658510 -3.658510 11.08324
DL volume [au]: 593.3832
Reciprocal Lattice(RL) unit cell [iku / cc]
B1 = 1.514721 -1.514721 0.000000 0.858708 -0.858708 0.000000
B1 = 0.000000 1.514721 0.500000 0.000000 0.858708 0.283454
B1 =-1.514721 0.000000 0.500000 -0.858708 0.000000 0.283454
[02.02] Symmetries
==================
DL (S)ymmetries [cc]
[S1] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S2]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S3]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
[S4] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S5] 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S6] 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S7] 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S8] 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S9]-1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 -1.000000
[S10] 1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 -1.000000
[S11] 1.000000 0.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 1.000000
[S12]-1.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 1.000000
[S13] 0.000000 -1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S14] 0.000000 1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000
[S15] 0.000000 1.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[S16] 0.000000 -1.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 -1.000000
[SYMs] K-space Time-reversal not included
[SYMs] Spatial inversion 9 is a symmetry
[SYMs] Group table built correctly
[02.03] RL shells
=================
Shells, format: [S#] G_RL(mHa)
[S14318]:270549(0.4500E+6) [S14317]:270525(0.4500E+6) [S14316]:270509(0.4500E+6) [S14315]:270477(0.
[S14314]:270445(0.4500E+6) [S14313]:270429(0.4499E+6) [S14312]:270413(0.4499E+6) [S14311]:270389(0.
[S14310]:270373(0.4499E+6) [S14309]:270357(0.4499E+6) [S14308]:270341(0.4499E+6) [S14307]:270309(0.
[S14306]:270293(0.4498E+6) [S14305]:270261(0.4498E+6) [S14304]:270245(0.4497E+6) [S14303]:270229(0.
[S14302]:270213(0.4497E+6) [S14301]:270181(0.4496E+6) [S14300]:270165(0.4496E+6) [S14299]:270149(0.
[S14298]:270133(0.4496E+6) [S14297]:270117(0.4495E+6) [S14296]:270101(0.4495E+6) [S14295]:270085(0.
[S14294]:270077(0.4494E+6) [S14293]:270045(0.4494E+6) [S14292]:270021(0.4494E+6) [S14291]:269997(0.
...
[S12]:63( 1635.) [S11]:55( 1475.) [S10]:51( 1446.) [S9]:49( 1380.)
[S8]:41( 1373.) [S7]:33( 898.0726) [S6]:25( 737.3799) [S5]:21( 730.2484)
[S4]:13( 642.7708) [S3]:11( 408.8631) [S2]:3( 160.6927) [S1]:1( 0.000000)
[02.04] K-grid lattice
======================
Compatible Grid is 3D
B1 [rlu]= -0.06667 -0.06667 -0.06667
B2 = -0.06667 0.00000 -0.06667
B3 = 0.06667 0.06667 0.00000
Grid dimensions : 15 15 15
K lattice UC volume [au]:0.1239E-3
[02.05] Energies [ev] & Occupations
===================================
Fermi Level [ev]: 11.18242
Electronic Temp. [ev K]: 0.2585E-1 300.0
Bosonic Temp. [ev K]: 0.2585E-1 300.0
El. density [cm-3]: 0.591E+24
States summary : Full Metallic Empty
0001-0023 0024-0028 0029-0080
[WARNING]Metallic system
N of el / N of met el: 52.00000 5.72520
Average metallic occ.: 1.145040
X BZ K-points : 3375
Energy unit is electronVolt [eV]
*X* K [1] : 0.000000 0.000000 0.000000 (cc ) * Comp.s 42009 * weight 0.2963E-3
0.000000 0.000000 0.000000 (iku)
E -86.52992 -86.51170 -52.68043 -52.68043 -52.58960 -52.58960 -52.55796 -52.53618
E -42.36265 -22.72069 -22.72069 -22.67196 -12.75647 -10.77727 -6.00237 -3.48050
E -3.32967 -3.32967 -2.30604 -2.30604 -2.19326 -0.92507 -0.70378 0.09992
E 0.09992 0.14362 0.80328 0.83024 2.10135 2.10135 2.31060 3.28559
E 3.753155 4.047315 4.549002 4.549002 4.739951 4.929842 7.808023 8.926133
E 9.08555 9.08555 9.76267 9.76267 12.21972 12.68615 12.77577 12.77577
E 12.89582 13.71584 14.06132 15.07476 16.71588 17.54826 18.11416 18.11416
E 18.46591 18.46591 20.82401 24.07036 24.39939 24.60834 24.60834 24.99492
E 25.36424 25.36424 26.01915 27.03868 28.06098 28.06098 28.41952 29.20802
E 29.20802 29.41432 29.64217 29.65393 30.38007 31.05653 31.05653 32.51368
....
....
....
*X* K [288] : 0.801461 0.000000 0.000000 (cc ) * Comp.s 42016 * weight 0.0012
1.413740 0.000000 0.000000 (iku)
E -86.52972 -86.51189 -52.67953 -52.67944 -52.59069 -52.59059 -52.55772 -52.53641
E -42.36237 -22.72518 -22.72020 -22.67390 -12.12664 -11.71640 -4.87302 -3.73950
E -3.278873 -3.262124 -2.627900 -2.474153 -2.168228 -1.020483 -0.743618 0.127849
E 0.150811 0.224860 0.309093 0.846935 1.608645 2.292744 2.401184 3.316933
E 3.665254 4.409825 4.464948 4.904929 5.387482 5.877818 5.888623 6.397244
E 6.75322 9.48040 12.47258 12.48190 12.54552 12.61554 13.21062 13.45050
E 13.80879 14.65529 15.09545 15.85531 16.66680 16.73482 17.21462 17.42676
E 19.05525 19.07418 19.89387 21.24302 21.42773 22.12967 22.75082 23.59072
E 24.07427 24.25876 24.68354 27.71291 27.82439 28.22541 29.64285 29.82469
E 30.12345 30.53728 30.94757 32.68055 32.98101 33.44362 33.78165 34.40717
[03] Transferred momenta grid
=============================
[RD./SAVE//db.kindx]----------------------------------------
Polarization last K : 288
QP states : 1 288
X grid is uniform :yes
BS scattering :yes
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
IBZ Q-points : 288
BZ Q-points : 3375
Q [00001] : 0.00 0.00 0.00 (iku) * weight 0.2963E-3
Q [00002] : -0.10098 0.00000 0.03333 (iku) * weight 0.0024
Q [00003] : -0.20196 0.00000 0.06667 (iku) * weight 0.0024
Q [00004] :-0.302944 0.000000 0.100000 (iku) * weight 0.0024
Q [00005] :-0.403926 0.000000 0.133333 (iku) * weight 0.0024
Q [00006] :-0.504907 0.000000 0.166667 (iku) * weight 0.0024
Q [00007] :-0.605888 0.000000 0.200000 (iku) * weight 0.0024
...
...
...
Q [00284] :-0.302944 0.000000 0.500000 (iku) * weight 0.0012
Q [00285] :-0.100981 0.100981 0.466667 (iku) * weight 0.0024
Q [00286] :-0.201963 0.100981 0.500000 (iku) * weight 0.0024
Q [00287] : 0.000000 0.000000 0.466667 (iku) * weight 0.5926E-3
Q [00288] :-0.100982 0.000000 0.500000 (iku) * weight 0.0012
Q [00001] : 0.00 0.00 0.00 (cc ) * weight 0.2963E-3
Q [00002] : -0.05725 0.00000 0.01890 (cc ) * weight 0.0024
Q [00003] : -0.11449 0.00000 0.03779 (cc ) * weight 0.0024
Q [00004] :-0.171742 0.000000 0.056691 (cc ) * weight 0.0024
Q [00005] :-0.228989 0.000000 0.075588 (cc ) * weight 0.0024
Q [00006] :-0.286236 0.000000 0.094485 (cc ) * weight 0.0024
Q [00007] :-0.343483 0.000000 0.113382 (cc ) * weight 0.0024
Q [00008] :-0.400731 0.000000 0.132279 (cc ) * weight 0.0024
...
...
Q [00279] :-0.114494 0.114494 0.264557 (cc ) * weight 0.0024
Q [00280] :-0.171742 0.114494 0.283454 (cc ) * weight 0.0024
Q [00281] : 0.000000 0.000000 0.226763 (cc ) * weight 0.5926E-3
Q [00282] :-0.057247 0.000000 0.245660 (cc ) * weight 0.0024
Q [00283] :-0.114495 0.000000 0.264557 (cc ) * weight 0.0024
Q [00284] :-0.171742 0.000000 0.283454 (cc ) * weight 0.0012
Q [00285] :-0.057247 0.057247 0.264557 (cc ) * weight 0.0024
Q [00286] :-0.114495 0.057247 0.283454 (cc ) * weight 0.0024
Q [00287] : 0.000000 0.000000 0.264557 (cc ) * weight 0.5926E-3
Q [00288] :-0.057247 0.000000 0.283454 (cc ) * weight 0.0012
[04] Bare local and non-local Exchange-Correlation
==================================================
[RD./SAVE//db.HF_and_locXC]---------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Green`s function wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Total number of QP states : 8352
Exchange RL vectors : 505
Exchange summation bands : 28
RIM RL components :0
RIM random points :0
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
XC HF and DFT [eV] @ K [1] (iku): 0.00 0.00 0.00
<14|HF|14> = -17.94140 0.3059E-8 <14|DFT|14> = -12.26521 -.2712E-8
<15|HF|15> = -14.82990 0.2676E-7 <15|DFT|15> = -11.23934 -.142E-09
<16|HF|16> = -14.86950 0.2776E-8 <16|DFT|16> = -13.69267 0.5653E-8
<17|HF|17> = -15.45904 0.6406E-8 <17|DFT|17> = -14.24281 0.7007E-8
<18|HF|18> = -15.45902 -.1814E-8 <18|DFT|18> = -14.24277 0.8815E-8
<19|HF|19> = -14.19841 -.3763E-8 <19|DFT|19> = -12.63455 0.1391E-7
<20|HF|20> = -14.19840 -.1563E-8 <20|DFT|20> = -12.63455 -.5674E-8
<21|HF|21> = -15.92677 0.4779E-8 <21|DFT|21> = -17.29897 -.3374E-7
<22|HF|22> = -13.96201 -.541E-09 <22|DFT|22> = -15.97423 -.1420E-7
<23|HF|23> = -13.76157 -.195E-09 <23|DFT|23> = -15.67409 0.1315E-7
<24|HF|24> = -12.00790 0.167E-09 <24|DFT|24> = -16.36859 -.1473E-7
<25|HF|25> = -12.00790 0.372E-09 <25|DFT|25> = -16.36861 -.7736E-8
<26|HF|26> = -12.54695 -.2422E-8 <26|DFT|26> = -17.53647 0.1051E-6
<27|HF|27> = -5.738568 -.399E-09 <27|DFT|27> = -11.08009 0.1197E-8
<28|HF|28> = -9.913182 -.302E-10 <28|DFT|28> = -16.34937 0.2214E-7
<29|HF|29> = -8.651114 -.234E-09 <29|DFT|29> = -14.00748 0.2921E-7
<30|HF|30> = -8.651113 0.159E-09 <30|DFT|30> = -14.00748 -.1274E-7
<31|HF|31> = -5.470812 0.413E-09 <31|DFT|31> = -10.32950 0.1080E-7
<32|HF|32> = -7.545820 -.912E-09 <32|DFT|32> = -12.06042 -.720E-09
<33|HF|33> = -6.647380 0.1096E-8 <33|DFT|33> = -14.52518 -.1278E-7
<34|HF|34> = -6.570129 0.134E-09 <34|DFT|34> = -14.17393 -.9748E-8
<35|HF|35> = -7.071920 0.881E-11 <35|DFT|35> = -14.76604 -.5740E-8
<36|HF|36> = -7.071920 -.122E-10 <36|DFT|36> = -14.76607 -.1150E-7
<37|HF|37> = -6.612086 -.140E-09 <37|DFT|37> = -12.51270 -.400E-09
<38|HF|38> = -6.688511 0.1488E-8 <38|DFT|38> = -12.54689 0.2681E-8
<39|HF|39> = -5.976272 0.581E-09 <39|DFT|39> = -12.90004 0.1979E-8
<40|HF|40> = -4.908748 -.300E-09 <40|DFT|40> = -11.06045 -.6805E-8
<41|HF|41> = -5.296626 -.212E-09 <41|DFT|41> = -11.27455 0.3134E-8
<42|HF|42> = -5.296627 -.722E-10 <42|DFT|42> = -11.27453 -.6197E-8
XC HF and DFT [eV] @ K [2] (iku): -0.10098 0.00000 0.03333
<14|HF|14> = -17.93877 -.7433E-8 <14|DFT|14> = -12.25980 -.1949E-8
<15|HF|15> = -14.82233 0.1886E-8 <15|DFT|15> = -11.25972 -.712E-09
<16|HF|16> = -14.84816 0.1690E-8 <16|DFT|16> = -13.60681 0.9288E-8
<17|HF|17> = -15.32188 -.6898E-8 <17|DFT|17> = -14.00369 0.6245E-8
<18|HF|18> = -15.45606 0.2025E-8 <18|DFT|18> = -14.25032 -.1490E-7
<19|HF|19> = -14.15991 -.1162E-8 <19|DFT|19> = -12.53992 0.3507E-8
<20|HF|20> = -14.22159 0.1852E-8 <20|DFT|20> = -12.68484 0.8821E-8
<21|HF|21> = -15.89770 0.1926E-8 <21|DFT|21> = -17.28046 0.1065E-7
<22|HF|22> = -13.96960 0.835E-09 <22|DFT|22> = -15.99357 -.4315E-8
<23|HF|23> = -13.84289 0.2379E-8 <23|DFT|23> = -15.81699 -.446E-09
<24|HF|24> = -12.30304 0.159E-09 <24|DFT|24> = -16.40073 0.2362E-8
<25|HF|25> = -12.17513 0.353E-09 <25|DFT|25> = -16.38780 -.1097E-8
<26|HF|26> = -12.63843 0.721E-09 <26|DFT|26> = -17.46363 -.1407E-7
<27|HF|27> = -6.322937 0.564E-09 <27|DFT|27> = -11.60116 0.574E-09
<28|HF|28> = -9.852237 0.564E-10 <28|DFT|28> = -16.22589 -.3718E-7
<29|HF|29> = -7.417555 -.847E-10 <29|DFT|29> = -12.82364 0.9456E-8
<30|HF|30> = -8.569210 0.293E-09 <30|DFT|30> = -13.99745 -.1081E-7
<31|HF|31> = -6.309227 0.362E-09 <31|DFT|31> = -11.41458 0.1648E-8
<32|HF|32> = -7.617075 0.961E-10 <32|DFT|32> = -12.35951 -.4312E-8
<33|HF|33> = -6.748910 -.536E-10 <33|DFT|33> = -14.56003 -.815E-09
<34|HF|34> = -6.711004 -.646E-10 <34|DFT|34> = -14.15485 -.3365E-8
<35|HF|35> = -6.700608 0.125E-09 <35|DFT|35> = -13.67439 0.4576E-8
<36|HF|36> = -7.076542 -.283E-09 <36|DFT|36> = -14.78341 -.2817E-7
<37|HF|37> = -6.714863 0.312E-09 <37|DFT|37> = -12.82175 0.2897E-8
<38|HF|38> = -6.622686 -.371E-09 <38|DFT|38> = -12.93308 0.1053E-8
<39|HF|39> = -5.882295 -.192E-09 <39|DFT|39> = -12.69148 -.1331E-7
<40|HF|40> = -5.119560 -.139E-09 <40|DFT|40> = -11.22899 0.2612E-8
<41|HF|41> = -5.236527 -.424E-10 <41|DFT|41> = -11.10821 -.5630E-8
<42|HF|42> = -5.158430 -.173E-09 <42|DFT|42> = -11.14390 0.1980E-8
XC HF and DFT [eV] @ K [3] (iku): -0.20196 0.00000 0.06667
<14|HF|14> = -17.93177 0.2970E-8 <14|DFT|14> = -12.24544 0.2547E-8
<15|HF|15> = -14.80063 -.9621E-8 <15|DFT|15> = -11.31608 0.4015E-8
<16|HF|16> = -15.02438 0.1068E-7 <16|DFT|16> = -13.35508 0.1324E-8
<17|HF|17> = -14.66811 0.3307E-8 <17|DFT|17> = -13.22692 -.3653E-8
<18|HF|18> = -15.44541 -.741E-09 <18|DFT|18> = -14.26786 0.3662E-8
<19|HF|19> = -14.23454 -.9404E-8 <19|DFT|19> = -12.63223 -.1801E-8
<20|HF|20> = -14.28559 -.278E-10 <20|DFT|20> = -12.82615 -.1474E-7
<21|HF|21> = -15.81433 0.1750E-8 <21|DFT|21> = -17.23112 -.2066E-7
<22|HF|22> = -14.00242 -.1155E-7 <22|DFT|22> = -16.04168 0.1135E-7
<23|HF|23> = -14.01103 0.1577E-8 <23|DFT|23> = -16.10768 0.6817E-8
<24|HF|24> = -13.20783 -.4079E-8 <24|DFT|24> = -16.44636 0.2537E-7
<25|HF|25> = -12.81271 0.664E-09 <25|DFT|25> = -16.41423 0.1882E-7
<26|HF|26> = -13.02323 0.4905E-8 <26|DFT|26> = -17.24499 -.4531E-7
<27|HF|27> = -7.520441 -.619E-10 <27|DFT|27> = -12.75445 0.1440E-8
<28|HF|28> = -9.690447 -.283E-09 <28|DFT|28> = -15.90213 -.261E-09
<29|HF|29> = -8.445941 -.656E-09 <29|DFT|29> = -13.98073 0.1367E-7
<30|HF|30> = -6.857358 -.377E-11 <30|DFT|30> = -12.55180 0.9675E-8
<31|HF|31> = -7.873890 0.235E-09 <31|DFT|31> = -12.84411 -.5027E-8
<32|HF|32> = -6.129343 0.166E-09 <32|DFT|32> = -11.81494 0.6309E-8
<33|HF|33> = -6.725501 0.111E-09 <33|DFT|33> = -13.67397 -.3293E-8
<34|HF|34> = -6.926777 -.651E-10 <34|DFT|34> = -14.64007 0.1093E-7
<35|HF|35> = -6.434997 0.969E-10 <35|DFT|35> = -13.29490 0.1550E-8
<36|HF|36> = -7.090193 -.174E-09 <36|DFT|36> = -14.81371 0.1353E-7
<37|HF|37> = -6.748414 -.105E-09 <37|DFT|37> = -13.05925 0.8035E-8
<38|HF|38> = -6.299269 0.189E-10 <38|DFT|38> = -12.54066 0.534E-09
<39|HF|39> = -5.442542 0.585E-10 <39|DFT|39> = -11.68071 0.6279E-8
<40|HF|40> = -5.586254 0.297E-10 <40|DFT|40> = -11.97987 -.2791E-8
<41|HF|41> = -5.170197 -.986E-10 <41|DFT|41> = -10.89213 0.7472E-8
<42|HF|42> = -5.112550 0.913E-10 <42|DFT|42> = -11.07525 0.3020E-8
XC HF and DFT [eV] @ K [4] (iku): -0.30294 0.00000 0.10000
<14|HF|14> = -17.92615 -.1864E-8 <14|DFT|14> = -12.22623 -.3218E-8
<15|HF|15> = -14.76869 -.2881E-8 <15|DFT|15> = -11.39162 -.848E-09
<16|HF|16> = -14.68331 -.512E-09 <16|DFT|16> = -12.55777 0.3143E-8
<17|HF|17> = -14.27063 0.2200E-8 <17|DFT|17> = -12.20792 0.2119E-8
<18|HF|18> = -15.41943 -.4228E-8 <18|DFT|18> = -14.28181 -.1556E-7
<19|HF|19> = -14.63353 0.594E-09 <19|DFT|19> = -13.50050 -.6623E-8
<20|HF|20> = -14.37799 -.1944E-8 <20|DFT|20> = -13.03445 -.7292E-8
<21|HF|21> = -15.68286 0.3221E-8 <21|DFT|21> = -17.16518 0.1044E-7
<22|HF|22> = -14.11205 -.141E-09 <22|DFT|22> = -16.12403 0.1117E-7
<23|HF|23> = -14.12004 -.5152E-8 <23|DFT|23> = -16.30705 -.1230E-7
<24|HF|24> = -13.51929 -.4554E-8 <24|DFT|24> = -16.36947 -.2502E-7
<25|HF|25> = -13.34607 -.762E-09 <25|DFT|25> = -16.39342 0.2377E-7
<26|HF|26> = -13.76977 -.4873E-8 <26|DFT|26> = -17.06544 0.1814E-7
<27|HF|27> = -8.485949 -.288E-09 <27|DFT|27> = -13.72456 -.4281E-8
<28|HF|28> = -9.458720 -.162E-09 <28|DFT|28> = -15.45084 0.8049E-8
<29|HF|29> = -8.397382 0.154E-10 <29|DFT|29> = -14.00863 0.2416E-7
<30|HF|30> = -6.655521 -.417E-10 <30|DFT|30> = -12.59570 0.1927E-7
<31|HF|31> = -7.960390 0.840E-10 <31|DFT|31> = -13.08093 -.3448E-8
<32|HF|32> = -6.303921 -.213E-09 <32|DFT|32> = -12.95533 0.1074E-7
<33|HF|33> = -6.552520 -.295E-09 <33|DFT|33> = -13.06972 0.1215E-7
<34|HF|34> = -7.038286 -.235E-09 <34|DFT|34> = -14.71448 -.2285E-7
<35|HF|35> = -7.134044 -.181E-10 <35|DFT|35> = -14.78236 -.2168E-7
<36|HF|36> = -6.188950 0.147E-10 <36|DFT|36> = -12.48233 -.1772E-8
<37|HF|37> = -6.716157 0.134E-09 <37|DFT|37> = -13.33257 0.957E-09
<38|HF|38> = -5.867179 0.758E-10 <38|DFT|38> = -11.95827 -.3251E-8
<39|HF|39> = -5.336646 -.620E-10 <39|DFT|39> = -11.30499 0.2904E-8
<40|HF|40> = -5.729430 0.404E-10 <40|DFT|40> = -12.27187 -.1003E-7
<41|HF|41> = -5.121252 0.623E-10 <41|DFT|41> = -10.84122 0.336E-09
<42|HF|42> = -5.056713 -.314E-10 <42|DFT|42> = -10.92835 -.2774E-8
XC HF and DFT [eV] @ K [5] (iku):-0.403926 0.000000 0.133333
<14|HF|14> = -17.92688 -.4649E-8 <14|DFT|14> = -12.20577 0.6876E-8
<15|HF|15> = -14.73416 0.5275E-8 <15|DFT|15> = -11.44870 -.5694E-8
<16|HF|16> = -14.35286 -.402E-09 <16|DFT|16> = -11.73242 -.3060E-8
<17|HF|17> = -14.24820 0.1436E-8 <17|DFT|17> = -11.81419 -.5073E-8
<18|HF|18> = -15.36917 0.1391E-8 <18|DFT|18> = -14.27340 0.2528E-7
<19|HF|19> = -14.77960 0.2159E-8 <19|DFT|19> = -13.99996 0.3600E-8
<20|HF|20> = -14.48903 -.8572E-8 <20|DFT|20> = -13.28265 0.5990E-8
<21|HF|21> = -15.51189 -.3701E-8 <21|DFT|21> = -17.09624 0.1695E-7
<22|HF|22> = -14.27711 -.4530E-8 <22|DFT|22> = -16.20653 -.2379E-7
<23|HF|23> = -14.10186 -.2659E-8 <23|DFT|23> = -16.32574 0.1330E-7
<24|HF|24> = -13.57615 -.1396E-8 <24|DFT|24> = -16.19594 -.460E-09
<25|HF|25> = -13.54424 -.2222E-8 <25|DFT|25> = -16.29615 0.5074E-8
<26|HF|26> = -14.11265 0.976E-09 <26|DFT|26> = -17.08383 0.9098E-8
<27|HF|27> = -9.000096 -.1069E-8 <27|DFT|27> = -14.20399 0.6484E-8
<28|HF|28> = -9.121168 -.459E-09 <28|DFT|28> = -14.85955 -.1036E-7
<29|HF|29> = -8.503369 0.545E-09 <29|DFT|29> = -14.20354 -.2088E-8
<30|HF|30> = -7.850781 0.130E-09 <30|DFT|30> = -13.42479 0.1232E-7
<31|HF|31> = -6.868309 0.152E-09 <31|DFT|31> = -12.57722 0.8649E-8
<32|HF|32> = -6.564259 0.286E-10 <32|DFT|32> = -13.32420 -.2671E-7
<33|HF|33> = -6.429815 -.228E-10 <33|DFT|33> = -13.23470 -.1766E-7
<34|HF|34> = -7.024964 -.118E-09 <34|DFT|34> = -14.60887 -.2646E-8
<35|HF|35> = -6.049455 -.438E-09 <35|DFT|35> = -12.00956 -.7287E-8
<36|HF|36> = -7.231922 0.119E-09 <36|DFT|36> = -14.74657 -.4571E-8
<37|HF|37> = -6.548102 -.649E-11 <37|DFT|37> = -13.34290 0.2238E-7
<38|HF|38> = -5.614155 -.254E-10 <38|DFT|38> = -11.82552 -.2884E-8
<39|HF|39> = -5.410748 0.488E-10 <39|DFT|39> = -11.20850 0.3314E-8
<40|HF|40> = -5.495099 0.448E-10 <40|DFT|40> = -11.90786 -.9036E-8
<41|HF|41> = -5.019164 0.230E-09 <41|DFT|41> = -10.93168 0.1501E-8
<42|HF|42> = -5.070602 -.611E-10 <42|DFT|42> = -11.11873 0.1250E-8
XC HF and DFT [eV] @ K [6] (iku):-0.504907 0.000000 0.166667
<14|HF|14> = -17.93870 -.5080E-8 <14|DFT|14> = -12.18408 -.7486E-8
<15|HF|15> = -14.70179 0.6539E-8 <15|DFT|15> = -11.43368 0.1818E-8
<16|HF|16> = -14.15094 -.2935E-8 <16|DFT|16> = -11.09401 0.312E-09
<17|HF|17> = -14.43924 -.1817E-8 <17|DFT|17> = -12.03680 -.3512E-8
<18|HF|18> = -15.28434 -.841E-09 <18|DFT|18> = -14.21740 0.2570E-7
<19|HF|19> = -14.66221 -.1628E-8 <19|DFT|19> = -13.95784 0.1480E-7
<20|HF|20> = -14.61626 0.2232E-8 <20|DFT|20> = -13.55332 -.1842E-8
<21|HF|21> = -15.30902 -.2360E-8 <21|DFT|21> = -17.03778 0.2318E-7
<22|HF|22> = -14.38979 0.495E-09 <22|DFT|22> = -16.23308 0.1122E-7
<23|HF|23> = -14.02964 0.4559E-8 <23|DFT|23> = -16.24722 -.2444E-7
<24|HF|24> = -13.64897 0.461E-09 <24|DFT|24> = -16.12444 0.9495E-8
<25|HF|25> = -13.85893 0.1369E-8 <25|DFT|25> = -16.33946 -.6467E-8
<26|HF|26> = -13.99445 0.4941E-8 <26|DFT|26> = -16.74214 0.2844E-7
<27|HF|27> = -9.231321 0.672E-09 <27|DFT|27> = -14.41189 -.1653E-7
<28|HF|28> = -8.838143 0.275E-09 <28|DFT|28> = -14.41234 0.2331E-8
<29|HF|29> = -8.630765 0.261E-09 <29|DFT|29> = -14.35599 0.5331E-8
<30|HF|30> = -8.463832 0.157E-09 <30|DFT|30> = -13.60821 0.8020E-8
<31|HF|31> = -6.671548 -.271E-10 <31|DFT|31> = -13.05337 -.6870E-8
<32|HF|32> = -6.527847 -.164E-09 <32|DFT|32> = -13.02794 0.3008E-8
<33|HF|33> = -6.316684 0.147E-09 <33|DFT|33> = -13.10830 0.4557E-8
<34|HF|34> = -6.992325 -.201E-09 <34|DFT|34> = -14.30436 0.2102E-7
<35|HF|35> = -6.179054 -.241E-10 <35|DFT|35> = -12.46835 0.1100E-7
<36|HF|36> = -7.281179 -.236E-09 <36|DFT|36> = -14.78586 -.8132E-8
<37|HF|37> = -6.398130 0.342E-09 <37|DFT|37> = -13.31246 -.1559E-7
<38|HF|38> = -5.600625 0.120E-09 <38|DFT|38> = -11.77332 -.2823E-8
<39|HF|39> = -5.334921 0.268E-09 <39|DFT|39> = -11.06846 -.1780E-8
<40|HF|40> = -4.961418 -.153E-09 <40|DFT|40> = -10.87747 0.7649E-8
<41|HF|41> = -5.367790 0.213E-09 <41|DFT|41> = -11.82613 0.3365E-8
<42|HF|42> = -5.523947 -.311E-09 <42|DFT|42> = -11.82001 -.244E-09
XC HF and DFT [eV] @ K [7] (iku):-0.605888 0.000000 0.200000
<14|HF|14> = -17.96054 0.2822E-8 <14|DFT|14> = -12.15804 -.221E-09
<15|HF|15> = -14.41995 -.702E-09 <15|DFT|15> = -11.09294 -.3136E-8
<16|HF|16> = -14.33486 0.1754E-8 <16|DFT|16> = -10.97676 -.4898E-8
<17|HF|17> = -14.60010 0.1029E-7 <17|DFT|17> = -12.37401 -.8064E-8
<18|HF|18> = -15.14761 -.3556E-8 <18|DFT|18> = -14.07392 -.1087E-7
<19|HF|19> = -14.45317 0.2750E-8 <19|DFT|19> = -13.71098 0.9356E-8
<20|HF|20> = -14.76992 -.3869E-8 <20|DFT|20> = -13.85596 -.4097E-8
<21|HF|21> = -15.07867 0.4366E-8 <21|DFT|21> = -16.99859 0.2260E-7
<22|HF|22> = -14.42950 0.7081E-8 <22|DFT|22> = -16.24685 0.1540E-7
<23|HF|23> = -13.70722 0.1591E-8 <23|DFT|23> = -15.90283 -.1104E-7
<24|HF|24> = -14.04366 -.5641E-8 <24|DFT|24> = -16.21308 0.3870E-7
<25|HF|25> = -14.30140 -.606E-09 <25|DFT|25> = -16.75814 -.1587E-7
<26|HF|26> = -13.50565 0.1535E-8 <26|DFT|26> = -16.02564 0.1753E-7
<27|HF|27> = -9.176702 0.265E-09 <27|DFT|27> = -14.36127 0.1799E-7
<28|HF|28> = -8.753850 0.472E-09 <28|DFT|28> = -14.27097 -.1512E-7
<29|HF|29> = -8.729534 -.128E-10 <29|DFT|29> = -13.84102 0.1103E-7
<30|HF|30> = -8.679788 0.455E-10 <30|DFT|30> = -14.34958 0.5580E-8
<31|HF|31> = -7.041461 0.540E-10 <31|DFT|31> = -13.65410 -.8912E-8
<32|HF|32> = -6.644034 -.254E-10 <32|DFT|32> = -13.18519 0.5944E-8
<33|HF|33> = -6.915473 -.730E-10 <33|DFT|33> = -14.01192 -.3666E-7
<34|HF|34> = -5.958461 0.659E-10 <34|DFT|34> = -12.38419 0.4143E-8
<35|HF|35> = -6.332416 -.103E-09 <35|DFT|35> = -13.06372 0.2220E-7
<36|HF|36> = -7.305442 0.677E-10 <36|DFT|36> = -14.83604 0.1943E-7
<37|HF|37> = -5.957663 0.168E-09 <37|DFT|37> = -12.42806 -.4531E-8
<38|HF|38> = -5.628142 -.164E-09 <38|DFT|38> = -11.85001 -.960E-09
<39|HF|39> = -5.532853 0.237E-09 <39|DFT|39> = -11.64691 -.3400E-8
<40|HF|40> = -5.028915 -.122E-09 <40|DFT|40> = -10.84046 -.296E-09
<41|HF|41> = -5.318498 0.180E-09 <41|DFT|41> = -11.97123 -.9284E-8
<42|HF|42> = -5.662619 -.200E-09 <42|DFT|42> = -12.43334 0.5430E-8
...
...
...
XC HF and DFT [eV] @ K [286] (iku): 1.312758 0.100981 0.000000
<14|HF|14> = -17.85859 0.744E-09 <14|DFT|14> = -11.70637 -.6344E-8
<15|HF|15> = -14.57723 -.3857E-8 <15|DFT|15> = -12.03447 0.9189E-8
<16|HF|16> = -14.60389 0.2665E-8 <16|DFT|16> = -12.77277 -.4030E-8
<17|HF|17> = -14.83092 0.1563E-8 <17|DFT|17> = -13.62961 0.3507E-8
<18|HF|18> = -15.14186 -.6950E-8 <18|DFT|18> = -14.08207 0.1388E-7
<19|HF|19> = -14.00180 0.723E-09 <19|DFT|19> = -11.98361 -.4899E-8
<20|HF|20> = -14.17930 0.657E-09 <20|DFT|20> = -12.50512 -.114E-09
<21|HF|21> = -13.76245 -.4578E-8 <21|DFT|21> = -14.78500 0.3164E-7
<22|HF|22> = -12.51563 -.1154E-8 <22|DFT|22> = -14.05246 0.1571E-8
<23|HF|23> = -12.83495 0.5918E-8 <23|DFT|23> = -14.44295 0.1050E-7
<24|HF|24> = -12.47852 0.186E-09 <24|DFT|24> = -16.68879 -.2580E-7
<25|HF|25> = -12.31513 0.932E-09 <25|DFT|25> = -16.69402 -.1464E-7
<26|HF|26> = -10.57697 -.773E-09 <26|DFT|26> = -14.85029 -.1726E-7
<27|HF|27> = -10.20150 -.299E-09 <27|DFT|27> = -15.03926 0.1400E-7
<28|HF|28> = -10.31247 0.399E-09 <28|DFT|28> = -17.24200 -.7939E-8
<29|HF|29> = -6.382585 -.324E-09 <29|DFT|29> = -12.83082 -.2253E-8
<30|HF|30> = -8.431004 -.413E-09 <30|DFT|30> = -14.27176 0.1131E-7
<31|HF|31> = -8.309942 0.297E-09 <31|DFT|31> = -14.39252 0.4840E-8
<32|HF|32> = -6.616825 0.472E-10 <32|DFT|32> = -13.32338 -.458E-09
<33|HF|33> = -5.856226 -.280E-09 <33|DFT|33> = -11.21229 0.3750E-8
<34|HF|34> = -6.640201 -.262E-09 <34|DFT|34> = -13.24817 0.867E-09
<35|HF|35> = -6.545007 -.693E-10 <35|DFT|35> = -13.64968 -.311E-09
<36|HF|36> = -7.079821 -.893E-10 <36|DFT|36> = -14.36676 0.5863E-8
<37|HF|37> = -5.918312 0.623E-10 <37|DFT|37> = -11.73361 -.3020E-8
<38|HF|38> = -5.660262 0.201E-09 <38|DFT|38> = -11.61180 0.594E-09
<39|HF|39> = -5.034415 -.391E-09 <39|DFT|39> = -9.975514 0.6546E-8
<40|HF|40> = -5.690867 -.316E-09 <40|DFT|40> = -11.98104 -.1532E-7
<41|HF|41> = -5.976894 0.254E-10 <41|DFT|41> = -12.52638 0.6601E-8
<42|HF|42> = -4.839056 -.145E-09 <42|DFT|42> = -11.59111 -.7837E-8
XC HF and DFT [eV] @ K [287] (iku): 0.000000 0.000000 0.466667
<14|HF|14> = -17.87744 0.9698E-8 <14|DFT|14> = -11.67364 0.3912E-8
<15|HF|15> = -15.01333 -.1712E-7 <15|DFT|15> = -12.56815 -.8822E-8
<16|HF|16> = -14.90850 -.6644E-8 <16|DFT|16> = -13.19038 -.2699E-7
<17|HF|17> = -15.37573 0.2075E-8 <17|DFT|17> = -14.33942 0.1486E-8
<18|HF|18> = -15.37576 0.2223E-8 <18|DFT|18> = -14.33941 0.2075E-7
<19|HF|19> = -14.26185 -.7635E-8 <19|DFT|19> = -12.50450 -.961E-09
<20|HF|20> = -14.26182 0.7967E-8 <20|DFT|20> = -12.50446 -.4700E-8
<21|HF|21> = -15.81586 -.1576E-8 <21|DFT|21> = -17.25831 0.5085E-7
<22|HF|22> = -12.93012 -.4412E-8 <22|DFT|22> = -14.20038 0.2006E-7
<23|HF|23> = -10.61744 -.1299E-7 <23|DFT|23> = -11.93231 0.7553E-8
<24|HF|24> = -12.51545 0.2598E-8 <24|DFT|24> = -17.62832 0.1121E-7
<25|HF|25> = -11.71585 -.1084E-8 <25|DFT|25> = -16.38286 -.6086E-8
<26|HF|26> = -11.71585 -.542E-09 <26|DFT|26> = -16.38287 -.3554E-7
<27|HF|27> = -10.40970 0.1544E-8 <27|DFT|27> = -14.84216 0.3512E-7
<28|HF|28> = -9.865323 -.314E-09 <28|DFT|28> = -16.30241 0.2068E-7
<29|HF|29> = -6.832389 -.490E-09 <29|DFT|29> = -13.35809 -.6497E-8
<30|HF|30> = -8.369765 0.271E-09 <30|DFT|30> = -14.58411 0.2411E-7
<31|HF|31> = -8.369769 0.473E-09 <31|DFT|31> = -14.58411 -.6119E-8
<32|HF|32> = -6.611637 0.613E-10 <32|DFT|32> = -12.41452 0.1497E-7
<33|HF|33> = -6.643274 0.388E-10 <33|DFT|33> = -14.43289 0.7364E-8
<34|HF|34> = -6.049872 -.213E-10 <34|DFT|34> = -12.34906 -.635E-10
<35|HF|35> = -5.940149 0.341E-09 <35|DFT|35> = -12.24674 0.1989E-7
<36|HF|36> = -7.213347 -.112E-09 <36|DFT|36> = -14.53855 -.657E-09
<37|HF|37> = -7.213347 0.190E-09 <37|DFT|37> = -14.53852 0.1366E-7
<38|HF|38> = -5.155412 -.240E-09 <38|DFT|38> = -9.874955 0.2193E-8
<39|HF|39> = -6.631032 -.340E-09 <39|DFT|39> = -13.41179 -.1042E-7
<40|HF|40> = -5.198212 0.249E-10 <40|DFT|40> = -10.13739 0.1028E-8
<41|HF|41> = -5.198210 0.163E-09 <41|DFT|41> = -10.13741 -.7907E-8
<42|HF|42> = -5.333926 0.615E-10 <42|DFT|42> = -12.42856 0.1639E-7
XC HF and DFT [eV] @ K [288] (iku): 1.413740 0.000000 0.000000
<14|HF|14> = -17.83077 0.1282E-7 <14|DFT|14> = -11.63938 0.6376E-8
<15|HF|15> = -14.73131 -.1011E-7 <15|DFT|15> = -12.31422 -.5169E-8
<16|HF|16> = -14.48380 0.2290E-8 <16|DFT|16> = -12.66740 -.7740E-8
<17|HF|17> = -14.94398 -.1178E-8 <17|DFT|17> = -13.88083 -.2911E-8
<18|HF|18> = -15.28321 -.3293E-8 <18|DFT|18> = -14.27635 -.1167E-7
<19|HF|19> = -13.97771 0.597E-09 <19|DFT|19> = -12.17193 -.1013E-7
<20|HF|20> = -14.20497 0.2542E-8 <20|DFT|20> = -12.49886 0.6857E-8
<21|HF|21> = -13.75848 0.1440E-8 <21|DFT|21> = -14.77172 -.1086E-8
<22|HF|22> = -13.03338 -.4573E-8 <22|DFT|22> = -14.63341 -.888E-09
<23|HF|23> = -10.79175 0.1042E-7 <23|DFT|23> = -12.01774 -.3117E-8
<24|HF|24> = -11.65043 -.1949E-8 <24|DFT|24> = -16.59735 0.8368E-7
<25|HF|25> = -11.48709 -.2356E-8 <25|DFT|25> = -16.01662 -.4286E-8
<26|HF|26> = -10.78265 0.250E-09 <26|DFT|26> = -15.48254 -.1075E-7
<27|HF|27> = -10.21399 0.1428E-8 <27|DFT|27> = -14.52617 -.1013E-7
<28|HF|28> = -10.52488 -.412E-09 <28|DFT|28> = -17.78116 -.9400E-8
<29|HF|29> = -6.634871 -.146E-09 <29|DFT|29> = -13.12740 0.2891E-7
<30|HF|30> = -8.257947 0.643E-09 <30|DFT|30> = -14.41672 0.1236E-7
<31|HF|31> = -8.261642 0.313E-09 <31|DFT|31> = -14.40970 0.7872E-8
<32|HF|32> = -6.453410 -.452E-09 <32|DFT|32> = -12.29982 0.7264E-8
<33|HF|33> = -6.448024 -.614E-09 <33|DFT|33> = -13.89846 -.1243E-7
<34|HF|34> = -6.372234 0.151E-09 <34|DFT|34> = -12.59303 0.6610E-8
<35|HF|35> = -6.146338 -.833E-10 <35|DFT|35> = -12.76955 0.5064E-8
<36|HF|36> = -7.178423 -.549E-10 <36|DFT|36> = -14.44441 0.2175E-8
<37|HF|37> = -6.102602 -.392E-09 <37|DFT|37> = -12.33087 0.4552E-8
<38|HF|38> = -5.011278 0.425E-09 <38|DFT|38> = -9.633569 -.1350E-7
<39|HF|39> = -6.349826 -.197E-09 <39|DFT|39> = -12.76545 0.3657E-8
<40|HF|40> = -5.169355 -.410E-09 <40|DFT|40> = -10.23722 -.3900E-8
<41|HF|41> = -5.777095 -.129E-09 <41|DFT|41> = -11.80916 -.1969E-8
<42|HF|42> = -5.149503 -.162E-09 <42|DFT|42> = -12.12778 0.1058E-7
CpuTiming [Min/Max/Average]: 02s/02s/02s
[05] Dynamical Dielectric Matrix
================================
[RESTARTer] Section(s) completed for ./SAVE//db.em1d :152
[RD./SAVE//db.em1d]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Dyn. dielectric f. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 401
*ERR* X band range : 14 42
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 2.541677 0.371953
X poles [o/o]: 100.0000
Rl vectors in the sum : 755
[r,Vnl] included :yes
Field direction : 0.000 0.000 0.1000E-4
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
*ERR* :: X energy range [ev]: 0.00000 24.69861
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 500
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[RD./SAVE//db.dipoles]--------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
*WRN* RL vectors (WF): 48211
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
X band range : 1 80
X e/h energy range [ev]:-1.000000 -1.000000
Metallic bands : 28
Filled bands : 23
RL vectors in the sum : 48211
[r,Vnl] included :yes
Transitions ordered :yes
Using shifted grids :no
Field momentum norm :0.1000E-4
Wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[X/K] Drude contribution @[ev]: 2.541677 0.371953
[X/K] Drude reference freq. for w=0 is [eV]:0.153E-39
[X-CG] R(p) Tot o/o(of R) : 8063 97878 100
[FFT-X] Mesh size: 20 20 20
[WF loader] Normalization (few states) min/max :0.440E-09 0.982
[WR./SAVE//db.em1d]-----------------------------------------
Brillouin Zone Q/K grids (IBZ/BZ): 288 3375 288 3375
RL vectors (WF): 755
Coulomb cutoff potential :none
Electronic Temperature [K]: 300.0000
Bosonic Temperature [K]: 300.0000
Dyn. dielectric f. energies :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
wavefunctions :Perdew, Burke & Ernzerhof(X)+Perdew, Burke & Ernzerhof(C)
Global Gauge :length
X matrix size : 401
X band range : 22 30
X e/h energy range [ev]:-1.000000 -1.000000
X Time ordering :c
X xc-Kernel :none
X Drude frequency : 2.541677 0.371953
X poles [o/o]: 100.0000
Rl vectors in the sum : 755
[r,Vnl] included :yes
Field direction : 0.000 0.000 0.1000E-4
BZ energy Random IM :no
BZ energy RIM points :0
:: Current Q-pt index : 1
:: X energy range [ev]: 0.000000 6.458221
:: X damping range [ev]: 0.10000 0.10000
:: Number of frequencies : 500
- S/N 007005 --------------------------- v.03.04.01 r.3187 -
[X-CG] R(p) Tot o/o(of R) : 34598 105757 100
[X-CG] R(p) Tot o/o(of R) : 35262 105862 100
[X-CG] R(p) Tot o/o(of R) : 35590 106090 100
[X-CG] R(p) Tot o/o(of R) : 35532 106158 100
[X-CG] R(p) Tot o/o(of R) : 35775 106241 100
[X-CG] R(p) Tot o/o(of R) : 35475 106272 100
[X-CG] R(p) Tot o/o(of R) : 35691 106375 100
[X-CG] R(p) Tot o/o(of R) : 35113 105750 100
[X-CG] R(p) Tot o/o(of R) : 44816 105993 100
[X-CG] R(p) Tot o/o(of R) : 45205 106157 100
[X-CG] R(p) Tot o/o(of R) : 45296 106222 100
[X-CG] R(p) Tot o/o(of R) : 45437 106313 100
[X-CG] R(p) Tot o/o(of R) : 45298 106420 100
[X-CG] R(p) Tot o/o(of R) : 45746 106490 100
[X-CG] R(p) Tot o/o(of R) : 45512 106494 100
[X-CG] R(p) Tot o/o(of R) : 45389 106421 100
[X-CG] R(p) Tot o/o(of R) : 45184 106313 100
[X-CG] R(p) Tot o/o(of R) : 45250 106218 100
[X-CG] R(p) Tot o/o(of R) : 45197 106174 100
[X-CG] R(p) Tot o/o(of R) : 44960 106013 100
[X-CG] R(p) Tot o/o(of R) : 23197 105226 100
[X-CG] R(p) Tot o/o(of R) : 35610 106127 100
[X-CG] R(p) Tot o/o(of R) : 45307 106341 100
[X-CG] R(p) Tot o/o(of R) : 45441 106422 100
[X-CG] R(p) Tot o/o(of R) : 45596 106540 100
[X-CG] R(p) Tot o/o(of R) : 45561 106654 100
[X-CG] R(p) Tot o/o(of R) : 45639 106774 100
[X-CG] R(p) Tot o/o(of R) : 45816 106760 100
[X-CG] R(p) Tot o/o(of R) : 45795 106651 100
[X-CG] R(p) Tot o/o(of R) : 45541 106549 100
[X-CG] R(p) Tot o/o(of R) : 45426 106445 100
[X-CG] R(p) Tot o/o(of R) : 45383 106392 100
[X-CG] R(p) Tot o/o(of R) : 23390 105593 100
[X-CG] R(p) Tot o/o(of R) : 35627 106457 100
[X-CG] R(p) Tot o/o(of R) : 45632 106662 100
[X-CG] R(p) Tot o/o(of R) : 45989 106821 100
[X-CG] R(p) Tot o/o(of R) : 45640 106988 100
[X-CG] R(p) Tot o/o(of R) : 45772 107113 100
[X-CG] R(p) Tot o/o(of R) : 45744 107089 100
[X-CG] R(p) Tot o/o(of R) : 45835 106992 100
[X-CG] R(p) Tot o/o(of R) : 45814 106825 100
[X-CG] R(p) Tot o/o(of R) : 45649 106683 100
[X-CG] R(p) Tot o/o(of R) : 23582 105955 100
[X-CG] R(p) Tot o/o(of R) : 35826 107008 100
[X-CG] R(p) Tot o/o(of R) : 45978 107258 100
[X-CG] R(p) Tot o/o(of R) : 45992 107404 100
[X-CG] R(p) Tot o/o(of R) : 45907 107486 100
[X-CG] R(p) Tot o/o(of R) : 46259 107459 100
[X-CG] R(p) Tot o/o(of R) : 46239 107379 100
[X-CG] R(p) Tot o/o(of R) : 45959 107222 100
[X-CG] R(p) Tot o/o(of R) : 23686 106530 100
[X-CG] R(p) Tot o/o(of R) : 36117 107582 100
[X-CG] R(p) Tot o/o(of R) : 46283 107854 100
[X-CG] R(p) Tot o/o(of R) : 46334 107855 100
[X-CG] R(p) Tot o/o(of R) : 46625 107862 100
[X-CG] R(p) Tot o/o(of R) : 46461 107797 100
[X-CG] R(p) Tot o/o(of R) : 23973 107125 100
[X-CG] R(p) Tot o/o(of R) : 36397 108044 100
[X-CG] R(p) Tot o/o(of R) : 46475 108095 100
[X-CG] R(p) Tot o/o(of R) : 46415 108103 100
[X-CG] R(p) Tot o/o(of R) : 24097 107663 100
[X-CG] R(p) Tot o/o(of R) : 36517 108179 100
[X-CG] R(p) Tot o/o(of R) : 23997 107824 100
[X-CG] R(p) Tot o/o(of R) : 14143 104884 100
[X-CG] R(p) Tot o/o(of R) : 34773 105712 100
[X-CG] R(p) Tot o/o(of R) : 35336 105877 100
[X-CG] R(p) Tot o/o(of R) : 35288 106071 100
[X-CG] R(p) Tot o/o(of R) : 35369 106132 100
[X-CG] R(p) Tot o/o(of R) : 35437 106201 100
[X-CG] R(p) Tot o/o(of R) : 35612 106282 100
[X-CG] R(p) Tot o/o(of R) : 35484 106357 100
[X-CG] R(p) Tot o/o(of R) : 35601 106397 100
[X-CG] R(p) Tot o/o(of R) : 35467 106306 100
[X-CG] R(p) Tot o/o(of R) : 35554 106230 100
[X-CG] R(p) Tot o/o(of R) : 35733 106169 100
[X-CG] R(p) Tot o/o(of R) : 35587 106111 100
[X-CG] R(p) Tot o/o(of R) : 23330 105408 100
[X-CG] R(p) Tot o/o(of R) : 35221 105787 100
[X-CG] R(p) Tot o/o(of R) : 44849 105993 100
[X-CG] R(p) Tot o/o(of R) : 45326 106141 100
[X-CG] R(p) Tot o/o(of R) : 45218 106193 100
[X-CG] R(p) Tot o/o(of R) : 45338 106315 100
[X-CG] R(p) Tot o/o(of R) : 45618 106404 100
[X-CG] R(p) Tot o/o(of R) : 45457 106484 100
[X-CG] R(p) Tot o/o(of R) : 45615 106519 100
[X-CG] R(p) Tot o/o(of R) : 45610 106416 100
[X-CG] R(p) Tot o/o(of R) : 45496 106317 100
[X-CG] R(p) Tot o/o(of R) : 45352 106223 100
[X-CG] R(p) Tot o/o(of R) : 35371 106071 100
[X-CG] R(p) Tot o/o(of R) : 35392 106087 100
[X-CG] R(p) Tot o/o(of R) : 45376 106309 100
[X-CG] R(p) Tot o/o(of R) : 45558 106396 100
[X-CG] R(p) Tot o/o(of R) : 45505 106532 100
[X-CG] R(p) Tot o/o(of R) : 45525 106657 100
[X-CG] R(p) Tot o/o(of R) : 45928 106776 100
[X-CG] R(p) Tot o/o(of R) : 45725 106745 100
[X-CG] R(p) Tot o/o(of R) : 45456 106657 100
[X-CG] R(p) Tot o/o(of R) : 45568 106560 100
[X-CG] R(p) Tot o/o(of R) : 35401 106333 100
[X-CG] R(p) Tot o/o(of R) : 35640 106157 100
[X-CG] R(p) Tot o/o(of R) : 35733 106483 100
[X-CG] R(p) Tot o/o(of R) : 45533 106685 100
[X-CG] R(p) Tot o/o(of R) : 45572 106855 100
[X-CG] R(p) Tot o/o(of R) : 45807 107004 100
[X-CG] R(p) Tot o/o(of R) : 45817 107106 100
[X-CG] R(p) Tot o/o(of R) : 45953 107114 100
[X-CG] R(p) Tot o/o(of R) : 46063 106990 100
[X-CG] R(p) Tot o/o(of R) : 35748 106696 100
[X-CG] R(p) Tot o/o(of R) : 35770 106516 100
[X-CG] R(p) Tot o/o(of R) : 45309 106365 100
[X-CG] R(p) Tot o/o(of R) : 35882 107049 100
[X-CG] R(p) Tot o/o(of R) : 45932 107316 100
[X-CG] R(p) Tot o/o(of R) : 46081 107435 100
[X-CG] R(p) Tot o/o(of R) : 46188 107508 100
[X-CG] R(p) Tot o/o(of R) : 46247 107465 100
[X-CG] R(p) Tot o/o(of R) : 35907 107317 100
[X-CG] R(p) Tot o/o(of R) : 35941 106989 100
[X-CG] R(p) Tot o/o(of R) : 45640 106666 100
[X-CG] R(p) Tot o/o(of R) : 45314 106443 100
[X-CG] R(p) Tot o/o(of R) : 36122 107614 100
[X-CG] R(p) Tot o/o(of R) : 46545 107867 100
[X-CG] R(p) Tot o/o(of R) : 46335 107887 100
[X-CG] R(p) Tot o/o(of R) : 36214 107845 100
[X-CG] R(p) Tot o/o(of R) : 36153 107488 100
[X-CG] R(p) Tot o/o(of R) : 45854 107201 100
[X-CG] R(p) Tot o/o(of R) : 45842 106814 100
[X-CG] R(p) Tot o/o(of R) : 45389 106555 100
[X-CG] R(p) Tot o/o(of R) : 36365 108052 100
[X-CG] R(p) Tot o/o(of R) : 36156 108071 100
[X-CG] R(p) Tot o/o(of R) : 36490 107978 100
[X-CG] R(p) Tot o/o(of R) : 46415 107786 100
[X-CG] R(p) Tot o/o(of R) : 45987 107385 100
[X-CG] R(p) Tot o/o(of R) : 46002 106960 100
[X-CG] R(p) Tot o/o(of R) : 45647 106651 100
[X-CG] R(p) Tot o/o(of R) : 36558 108148 100
[X-CG] R(p) Tot o/o(of R) : 46630 108077 100
[X-CG] R(p) Tot o/o(of R) : 46443 107845 100
[X-CG] R(p) Tot o/o(of R) : 46123 107454 100
[X-CG] R(p) Tot o/o(of R) : 45924 107098 100
[X-CG] R(p) Tot o/o(of R) : 45748 106772 100
[X-CG] R(p) Tot o/o(of R) : 36511 108195 100
[X-CG] R(p) Tot o/o(of R) : 46513 108078 100
[X-CG] R(p) Tot o/o(of R) : 46373 107845 100
[X-CG] R(p) Tot o/o(of R) : 46038 107471 100
[X-CG] R(p) Tot o/o(of R) : 46031 107091 100
[X-CG] R(p) Tot o/o(of R) : 36315 107998 100
[X-CG] R(p) Tot o/o(of R) : 46300 107817 100
[X-CG] R(p) Tot o/o(of R) : 46162 107370 100
[X-CG] R(p) Tot o/o(of R) : 45818 106971 100
[X-CG] R(p) Tot o/o(of R) : 36157 107547 100
[X-CG] R(p) Tot o/o(of R) : 45921 107226 100
[X-CG] R(p) Tot o/o(of R) : 45786 106803 100
[X-CG] R(p) Tot o/o(of R) : 35998 106978 100
[X-CG] R(p) Tot o/o(of R) : 45551 106669 100
[X-CG] R(p) Tot o/o(of R) : 35595 106483 100
[X-CG] R(p) Tot o/o(of R) : 14248 105044 100
[X-CG] R(p) Tot o/o(of R) : 34915 105741 100
[X-CG] R(p) Tot o/o(of R) : 35300 105881 100
[X-CG] R(p) Tot o/o(of R) : 35542 106049 100
[X-CG] R(p) Tot o/o(of R) : 35535 106114 100
[X-CG] R(p) Tot o/o(of R) : 35508 106183 100
[X-CG] R(p) Tot o/o(of R) : 35603 106313 100
[X-CG] R(p) Tot o/o(of R) : 35636 106386 100
[X-CG] R(p) Tot o/o(of R) : 35707 106368 100
[X-CG] R(p) Tot o/o(of R) : 35605 106317 100
[X-CG] R(p) Tot o/o(of R) : 35601 106231 100
[X-CG] R(p) Tot o/o(of R) : 23251 105672 100
[X-CG] R(p) Tot o/o(of R) : 35038 105803 100
[X-CG] R(p) Tot o/o(of R) : 45096 105976 100
[X-CG] R(p) Tot o/o(of R) : 45326 106126 100
[X-CG] R(p) Tot o/o(of R) : 45427 106187 100
[X-CG] R(p) Tot o/o(of R) : 45474 106279 100
[X-CG] R(p) Tot o/o(of R) : 45428 106415 100
[X-CG] R(p) Tot o/o(of R) : 45712 106491 100
[X-CG] R(p) Tot o/o(of R) : 45437 106527 100
[X-CG] R(p) Tot o/o(of R) : 45478 106414 100
[X-CG] R(p) Tot o/o(of R) : 35378 106175 100
[X-CG] R(p) Tot o/o(of R) : 35633 106108 100
[X-CG] R(p) Tot o/o(of R) : 45276 106322 100
[X-CG] R(p) Tot o/o(of R) : 45331 106426 100
[X-CG] R(p) Tot o/o(of R) : 45688 106561 100
[X-CG] R(p) Tot o/o(of R) : 45612 106662 100
[X-CG] R(p) Tot o/o(of R) : 45662 106780 100
[X-CG] R(p) Tot o/o(of R) : 45810 106756 100
[X-CG] R(p) Tot o/o(of R) : 35589 106537 100
[X-CG] R(p) Tot o/o(of R) : 35572 106512 100
[X-CG] R(p) Tot o/o(of R) : 45632 106730 100
[X-CG] R(p) Tot o/o(of R) : 45741 106875 100
[X-CG] R(p) Tot o/o(of R) : 45919 107030 100
[X-CG] R(p) Tot o/o(of R) : 45986 107107 100
[X-CG] R(p) Tot o/o(of R) : 35687 107024 100
[X-CG] R(p) Tot o/o(of R) : 36030 107084 100
[X-CG] R(p) Tot o/o(of R) : 46149 107358 100
[X-CG] R(p) Tot o/o(of R) : 46070 107452 100
[X-CG] R(p) Tot o/o(of R) : 35784 107468 100
[X-CG] R(p) Tot o/o(of R) : 35963 106972 100
[X-CG] R(p) Tot o/o(of R) : 36117 107624 100
[X-CG] R(p) Tot o/o(of R) : 36119 107826 100
[X-CG] R(p) Tot o/o(of R) : 36092 107510 100
[X-CG] R(p) Tot o/o(of R) : 46159 107226 100
[X-CG] R(p) Tot o/o(of R) : 36441 107962 100
[X-CG] R(p) Tot o/o(of R) : 46322 107785 100
[X-CG] R(p) Tot o/o(of R) : 46145 107380 100
[X-CG] R(p) Tot o/o(of R) : 36588 108182 100
[X-CG] R(p) Tot o/o(of R) : 46642 108091 100
[X-CG] R(p) Tot o/o(of R) : 46377 107835 100
[X-CG] R(p) Tot o/o(of R) : 46095 107458 100
[X-CG] R(p) Tot o/o(of R) : 36442 108183 100
[X-CG] R(p) Tot o/o(of R) : 46668 108086 100
[X-CG] R(p) Tot o/o(of R) : 46554 107842 100
[X-CG] R(p) Tot o/o(of R) : 36320 107988 100
[X-CG] R(p) Tot o/o(of R) : 46476 107803 100
[X-CG] R(p) Tot o/o(of R) : 36073 107488 100
[X-CG] R(p) Tot o/o(of R) : 14281 105068 100
[X-CG] R(p) Tot o/o(of R) : 35045 105773 100
[X-CG] R(p) Tot o/o(of R) : 35340 105926 100
[X-CG] R(p) Tot o/o(of R) : 35536 106042 100
and the input-file:
#
# /$$ /$$ /$$$$$$ /$$ /$$ /$$$$$$$ /$$$$$$
# | $$ /$$//$$__ $$| $$$ /$$$| $$__ $$ /$$__ $$
# \ $$ /$$/| $$ \ $$| $$$$ /$$$$| $$ \ $$| $$ \ $$
# \ $$$$/ | $$$$$$$$| $$ $$/$$ $$| $$$$$$$ | $$ | $$
# \ $$/ | $$__ $$| $$ $$$| $$| $$__ $$| $$ | $$
# | $$ | $$ | $$| $$\ $ | $$| $$ \ $$| $$ | $$
# | $$ | $$ | $$| $$ \/ | $$| $$$$$$$/| $$$$$$/
# |__/ |__/ |__/|__/ |__/|_______/ \______/
#
# GPL Version 3.4.1 Revision 3187
# http://www.yambo-code.org
#
gw0 # [R GW] GoWo Quasiparticle energy levels
em1d # [R Xd] Dynamical Inverse Dielectric Matrix
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
FFTGvecs= 755 RL # [FFT] Plane-waves
EXXRLvcs= 505 RL # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
NGsBlkXd= 401 RL # [Xd] Response block size
% QpntsRXd
1 | 288 | # [Xd] Transferred momenta
%
% BndsRnXd
22 | 30 | # [Xd] Polarization function bands
%
% EnRngeXd
0.00000 | 10.00000 | eV # [Xd] Energy range
%
% DmRngeXd
0.10000 | 0.10000 | eV # [Xd] Damping range
%
ETStpsXd= 500 # [Xd] Total Energy steps
% LongDrXd
0.000000 | 0.000000 | 1.000000 | # [Xd] [cc] Electric Field
%
% GbndRnge
1 | 80 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1|288| 14| 42|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1|288| 0.0|-1.0|
%
Thanks and Regards
Stephan
Stephan Ludwig
1. phyical institute
University Stuttgart
Germany
1. phyical institute
University Stuttgart
Germany
-
Daniele Varsano
- Posts: 4198
- Joined: Tue Mar 17, 2009 2:23 pm
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Re: too many open files
Dear Stephan,
please post also the standard output in order to see where the code stopped. And as well the outcome of
Actually yambo should not bee writing many files at this stage, there is something strange.
In general it is better you upload a .tar.gz files with all the files of interest as it is easier to read them.
Best,
Daniele
please post also the standard output in order to see where the code stopped. And as well the outcome of
Code: Select all
ls ./SAVE/In general it is better you upload a .tar.gz files with all the files of interest as it is easier to read them.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/