Search found 44 matches

by AgentZero
Tue Dec 27, 2016 12:15 pm
Forum: Running the code
Topic: error for restarting SOC calculation with nonzero nbndskip
Replies: 4
Views: 4549

Re: error for restarting SOC calculation with nonzero nbndsk

Dear Samuel, Thank you very much for your reply! Following your suggestion, I checked the crystal.fmt file, the first three lines are: 4 12 44. The number in the third line is already 44. Do you mean changing the second line? Currently, my understanding for this problem is as follows. As can be seen...
by AgentZero
Sun Dec 25, 2016 5:28 pm
Forum: Running the code
Topic: error for restarting SOC calculation with nonzero nbndskip
Replies: 4
Views: 4549

error for restarting SOC calculation with nonzero nbndskip

Dear all, Recently, I am calculating electron-phonon coupling with SOC. The compound that I calculated has 44 electrons. In the construction of MLWFs, nbndsub=20 and nbndskip=32 are used. The first run is done for 6x6x4 fine k/q-meshes and 6x6x4 coarse k/q-meshes. After getting the epmatwp1 file, I ...
by AgentZero
Wed Dec 07, 2016 4:57 pm
Forum: Running the code
Topic: possible bug for wannierize=.false. ?
Replies: 5
Views: 4499

Re: possible bug for wannierize=.false. ?

Dear Samuel,

Thank you very much! I will try your advice!

Best wishes,
Miao Gao
by AgentZero
Wed Dec 07, 2016 7:04 am
Forum: Running the code
Topic: possible bug for wannierize=.false. ?
Replies: 5
Views: 4499

Re: possible bug for wannierize=.false. ?

Dear Samuel, I further test wannierize=.false. with EPW v4.1 and QE-6.0. Now it works fine. I'm not familiar with the parellel conmmunication inside epw code. I have another issue for your comments. Is it possible to run epw.x with the number of processors (NPS) larger than the total number of coars...
by AgentZero
Wed Dec 07, 2016 2:35 am
Forum: Running the code
Topic: possible bug for wannierize=.false. ?
Replies: 5
Views: 4499

Re: possible bug for wannierize=.false. ?

Dear Samuel, Thank you very much for your quick response and advice! Both the previous wannier run and the new calculation with wannierize=false are carried out using EPW v4.0 and qe-5.4.0. Following your suggestion, I remove the filukk='./XXXX.ukk' in the input file, but the epw.x crashes again wit...
by AgentZero
Tue Dec 06, 2016 4:49 pm
Forum: Running the code
Topic: possible bug for wannierize=.false. ?
Replies: 5
Views: 4499

possible bug for wannierize=.false. ?

Dear all, Recently, I tried to calculate electron-phonon couplings using previously generated MLWFs. So I set wannierize=.false. and filukk= './XXXX.ukk'. But the code crashes, with last few lines as follows in output (please see file-1). In the error output file of my computer, it seems to me that ...
by AgentZero
Wed Nov 16, 2016 6:00 am
Forum: Running the code
Topic: Different q-point weights in Pb calculation
Replies: 2
Views: 3037

Re: Different q-point weights in Pb calculation

Dear Dr. Samuel Ponc,

Thank you very much for your reply. Could you please also give me some advice on
another question that I posted in the forum? This question is named "Extremely large values for nesting function".

Thanks again!

Best wishes,
Miao Gao
Ningbo University
by AgentZero
Tue Nov 15, 2016 3:46 pm
Forum: Running the code
Topic: Different q-point weights in Pb calculation
Replies: 2
Views: 3037

Different q-point weights in Pb calculation

Dear all, Recently, I compared the input files for Pb in EPW-2.3.6, EPW-3.0.0, and EPW-4.0.0. And I found the q-point weights are different. For EPW-2.3.6/3.0.0, the weights are uniform (see below). But for EPW-4.0.0, different q points have different weights. Meanwhile, the q-point weights for GaN ...
by AgentZero
Tue Nov 15, 2016 3:44 pm
Forum: Running the code
Topic: Extremely large values for nesting function
Replies: 0
Views: 3412

Extremely large values for nesting function

Dear all, I want to calculate the nesting function for a two dimensional compound. The coarse k/q-meshes are chosen to be 16x16x1. And the fine k/q-meshes are 200x200x1. I set nest_fn=.true. in the input file for epw. But when I check the nesting function, I found extremely large values. For example...
by AgentZero
Fri Aug 12, 2016 1:24 pm
Forum: Running the code
Topic: NaN in output file when setting etf_mem=.false.
Replies: 4
Views: 5036

Re: NaN in output file when setting etf_mem=.false.

Dear Dr. Samuel Ponc,

Your reply is very helpful to me, thanks!

Best regards,
Miao Gao