eph calcualtion of hexagonal graphene

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eph calcualtion of hexagonal graphene

Postby 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 36 times
teph_1.in
(3.89 KiB) Downloaded 32 times
Aiswarya Samal
 
Posts: 7
Joined: Mon Mar 18, 2019 2:56 pm

Re: eph calcualtion of hexagonal graphene

Postby 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
mverstra
 
Posts: 637
Joined: Wed Aug 19, 2009 12:01 pm

Re: eph calcualtion of hexagonal graphene

Postby 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 33 times
teph_6.in
Cu bulk
(1.85 KiB) Downloaded 32 times
teph_6.in
Si bulk
(1.85 KiB) Downloaded 29 times
Aiswarya Samal
 
Posts: 7
Joined: Mon Mar 18, 2019 2:56 pm


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