Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

On 01/08/2014 01:20 AM, Oleg Rubel wrote: I wonder if anybody can reproduce this error? I can. I used only MPI-parallelism: $ cat .machines 1: localhost localhost $ x lapw1 -up -p w2k_dispatch_signal(): received: Segmentation fault $ cat uplapw1.error ** Error in Parallel LAPW1 ** LAPW1

Re: [Wien] band in Hybrid functunal sumhfpara'

Dear Tran Thank you very much for your advice. I finish the calculations by B3LYP on Nanoribbon with 16 16 1 k-points. But for band structure calculation I have used 20 kpoints at the in-plane of BZ (i.e. M--Gamma---K---Gamma). now after 2 months the 'sumhfpara' hasn't finished yet! Which is

Re: [Wien] band in Hybrid functunal sumhfpara'

Hi, Is it really sumhfpara which is not finishing? If this is the case I don't understand why. Can you send me the files :log and case.dayfile. Beside this, there is a problem that I am aware of since very recently: In this article http://prb.aps.org/abstract/PRB/v87/i16/e165122 it is shown

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

Dear Elias, thank you for confirming the error. Now I know that it is not specific to my compilation. Gavin emailed me that the problem might be related to MKL. I wonder whether what is your version of MKL? Is it older than 10.3? I will recompile lapw1 with some checkpoints and hope to gain more

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

Hi, print option for lapw1 was never meant to work with mpi. Why would you want to print such huge Hamiltonians in ascii. regards Robert On 08 January 2014 PM 11:54:50 Oleg Rubel wrote: Dear Elias, thank you for confirming the error. Now I know that it is not specific to my compilation.

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

Hello Robert, good to hear from you :) print option for lapw1 was never meant to work with mpi. Why would you want to print such huge Hamiltonians in ascii. I need Fourier coefficients, which we use to unfold the band structure of a supercell. So far we dealt with small cases and output1 was

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

Dear Oleg, I attach a little program for converting the ‘vector’ file to plain text, maybe this can help. This was just a quick hack (derived from ‘join_vectorfiles’), but it worked for me. As for reading ‘vector’ in Python, are you using f2py for that? I guess you could take (the read-in

Re: [Wien] Print plane wave coefficients flom LAPW1 with -p option

Dear Elias, thank you so much for the help. I attach a little program for converting the ‘vector’ file to plain text, maybe this can help. This was just a quick hack (derived from ‘join_vectorfiles’), but it worked for me. I tried to compile the FORTRAN code you attached. It has the include

Re: [Wien] Need help

Dear Dr. H.A.Rahnamaye Aliabad, Thank you for your help. I did that, but still I am having issues. I was prompted to give x and y-offset scaling factors (in units of d12) The question is that I don't know what x and y-offset scaling factors are. If you can explain further I will be grateful.