Search found 5 matches

by Kunsa
Tue Dec 20, 2022 6:45 am
Forum: Running the code
Topic: Error in routine elphon_shuffle_wrap (1): Problem with modes file
Replies: 5
Views: 6799

Re: Error in routine elphon_shuffle_wrap (1): Problem with modes file

This is because phonon is not properly calculated. Or you changed phonon q1, q2 and q3 changed at mid of calculation. I faced this problem also
by Kunsa
Wed Dec 14, 2022 7:13 am
Forum: General discussion
Topic: how to set fsthick and.....
Replies: 3
Views: 4108

Re: how to set fsthick and.....

How to get maximum phonon frequecy for wscut setting? when I see ph.out file it is too big 10HZ. Any one help me?
by Kunsa
Sat Dec 03, 2022 10:18 am
Forum: Running the code
Topic: Error message: dis_spheres_first_wann is larger than num_ban
Replies: 6
Views: 10004

Re: Error message: dis_spheres_first_wann is larger than num_ban

projection block in EPW input is not clear to me! some people uses like s;p other uses f= 0.0 0.5 ...,s etc. how to understand it clearly. Any tutorials related to it?
by Kunsa
Tue Nov 29, 2022 5:54 am
Forum: Running the code
Topic: MPIRUN errors
Replies: 18
Views: 17030

Re: MPIRUN errors

Thanks, dear all! I revealed the trick by myself: if it is helpful to someone Looks how I revealed it. 1. error has occurred while I use the run program mpiexec -np 32 pw.x <epw.in>epw.out 2. So, my problem is solved when i use mpiexec /home/kunsa24/q-e-qe-7.0/bin/epw.x -nk 16 -in epw.in>epw.out Tha...
by Kunsa
Mon Nov 28, 2022 1:43 pm
Forum: Running the code
Topic: MPIRUN errors
Replies: 18
Views: 17030

Re: MPIRUN errors

Waiting for input... Waiting for input... IMPORTANT: XC functional enforced from input : Exchange-correlation= PZ ( 1 1 0 0 0 0 0) Any further DFT definition will be discarded Please, verify this is what you really want G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense ...