Search found 8 matches

by ray
Sat Jun 17, 2023 2:51 am
Forum: General discussion
Topic: Memory error, how to continue?
Replies: 1
Views: 13864

Memory error, how to continue?

Dear EPW developers, A memory error occurred when I calculated the superconducting energy gap with epw. Since the superconducting energy gap calculation is time-consuming, how do I continue the calculation from where the program left off? =============================================================...
by ray
Thu May 19, 2022 1:54 pm
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 9
Views: 6483

Re: Error in routine read_frequencies

Dear Dr. H. Lee Thank you very much for your help! It works. But another error was reported, It seems to be a lack of memory. Is there anything I can do to keep it going because I've already spent two days? do I have to recalculate? Finish reading ikmap files Size of required memory per pool: ~= 15....
by ray
Sat May 14, 2022 5:58 am
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 9
Views: 6483

Re: Error in routine read_frequencies

Dear Dr. H. Lee Thank you very much for your reply. For your convenience, I have attached my nscf files as follows. part of nscf.in &CONTROL calculation='nscf', prefix='sh3', pseudo_dir='./', outdir='./', verbosity='high', / &SYSTEM ibrav=0, nat=14, ntyp=3, ecutwfc=100, ecutrho=1000, occupations='sm...
by ray
Fri May 13, 2022 4:18 am
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 9
Views: 6483

Re: Error in routine read_frequencies

Dear Dr. H. Lee Thanks for your reply, I have checked and recalculated it according to your suggestion. Frist, I got the Fermi energy and the number of electrons form scf.out with 12x12x12 grids, the Fermi energy is 9.3731 ev number of electrons = 56.00 and then I determined the Wannier functions, a...
by ray
Thu May 05, 2022 9:10 am
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 9
Views: 6483

Re: Error in routine read_frequencies

Dear Dr. H. Lee Thanks for your reply, I removed the "restart" parameter and recalculated it, but I have a another problem now. the e-ph coupling strength in my output file is zero. epw.in -- &inputepw prefix = 'sh3', amass(1) = 24.31, amass(2) = 50.94, amass(3) = 1.008, outdir = './' dvscf_dir = '....
by ray
Fri Apr 29, 2022 11:47 am
Forum: General discussion
Topic: Error in routine read_frequencies
Replies: 9
Views: 6483

Error in routine read_frequencies

Dear Developers, I tried to use EPW 5.4.1 to calculate the superconducting properties and met running error with the information, Could you please tell me how to fix this problem? Thank you! Ray epw1.out: Writing Hamiltonian, Dynamical matrix and EP vertex in Wann rep to file =======================...
by ray
Tue Mar 15, 2022 1:36 am
Forum: Running the code
Topic: Error in routine epw_readin
Replies: 3
Views: 2031

Re: Error in routine epw_readin

Dear H. Lee,
Thank you for your response. Error is still reported after modification according to your method.
by ray
Mon Mar 14, 2022 2:40 am
Forum: Running the code
Topic: Error in routine epw_readin
Replies: 3
Views: 2031

Error in routine epw_readin

Dear developers and users, I'm trying to calculate the epw1.in of Pb according to the EPW manual, but an error was reported in the epw1.out file. And I couldn't find any mistake in the calculation, the files I used in the following attachments. I would appreciate it if someone could give me some sug...