eph calcualtion of hexagonal graphene

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Aiswarya Samal
Posts: 8
Joined: Mon Mar 18, 2019 1:56 pm

eph calcualtion of hexagonal graphene

Post by Aiswarya Samal » Mon Apr 01, 2019 2:55 pm

Dear all
I am trying to calculate the thermal conductivity of monolayer graphene following the tutorial. I got the solution for q-points.Now while running the anaddb code I am getting errors like this.--- !ERROR
src_file: read_gkk.F90
src_line: 666
mpi_rank: 0
message: |
gkk element 6 1 1 1 was not found by symmetry operations on the irreducible perturbations and qpoints given
There may be a mistake in choosing qpath natifc and atifc.Kindly suggest me how to choose these values.
Attachments
teph_4.in
anaddb input file
(1.47 KiB) Downloaded 62 times
teph_1.in
(3.89 KiB) Downloaded 54 times

mverstra
Posts: 645
Joined: Wed Aug 19, 2009 12:01 pm

Re: eph calcualtion of hexagonal graphene

Post by mverstra » Mon Apr 01, 2019 4:24 pm

It runs for me...

Check that
* all of the GKK files are there and complete, then
* that they are included in the merge for mrggkk, and that
* you do _not_ include the GKK files from the DDK (following?) in the main GKK file with the epc matrix elements. These files should be listed (just the names) in a separate file which comes last in the anaddb input list ("files file")
Matthieu Verstraete
University of Liege, Belgium

Aiswarya Samal
Posts: 8
Joined: Mon Mar 18, 2019 1:56 pm

Re: eph calcualtion of hexagonal graphene

Post by Aiswarya Samal » Wed Apr 03, 2019 1:13 pm

Dear Mverstra
Thanks a lot for your suggestion .It really works. I got the thermal conductivity output files for Cu ,Si bulk and monolayer graphene. But the strange thing is that I am getting same output thermal conductivity for these three materials.Kindly check these input files .I am getting the teph_6.out_ep_WTH output file like this for Cu ,Si and graphene .
0.3000000000D+01 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.5000000000D+01 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.7000000000D+01 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.9000000000D+01 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.1100000000D+02 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.1300000000D+02 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.1500000000D+02 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.1700000000D+02 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.1900000000D+02 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
0.2100000000D+02 0.0000000000D+00 0.1797693135+309 0.0000000000D+00 0.1797693135+309
Attachments
teph_6.in
monolayer graphene
(2.01 KiB) Downloaded 56 times
teph_6.in
Cu bulk
(1.85 KiB) Downloaded 48 times
teph_6.in
Si bulk
(1.85 KiB) Downloaded 42 times

mverstra
Posts: 645
Joined: Wed Aug 19, 2009 12:01 pm

Re: eph calcualtion of hexagonal graphene

Post by mverstra » Thu Dec 26, 2019 10:53 pm

Hello again (been a while),

1) I hope you are looking for the electronic part of kappa, that is all the epc and anaddb will get you
2) for Si, there is a gap, so nothing will come out, idem for undoped graphene as the DOS is 0
3) your files are identical but contain huge numbers 1.e309! This seems a bit random. It could be because it does not find any DOS, but we have done Cu in the past and it works for the resistivity (I don't have the electronic kappa on hand, unfortunately)
4) your k and q grids are _way_ underconverged. This may also explain why the code is not finding any points near the Fermi level. For metals just getting phonons will require 16-20 k-points per side and 4x4x4 or better 8x8x8 q. Getting good epc quantities integrated will require even more.
Matthieu Verstraete
University of Liege, Belgium

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