EPW Forum

Dear H. Lee, Thank you for your reply. Please find enclosed texts of files C2H1.ph.in, C2H1B.epw.in, C2H1B.epw.out. Files C2H1B.epw.in, C2H1B.epw.out I created today for 12x12x1 grid with program kmesh.pl located in Wannier90. I could not attach the files C2H1.scf.in, C2H1.scf.out, C2H1.ph.out to th...

Dear H. Lee, I received your letter where you offer me to send the input and output files obtained for the study of graphene with hydrogen atoms. Taking into account your recommendation, I used EPW 5.3.1 and QE-6.7 programs in the last calculations. The execution of programs pw.x and ph.x passed wit...

Dear H. Lee, Thank you for your letter and help, I have installed the EPW 5.3 program in my computer. When I run the program to execute with input file C2H1.epw.in, I get an error: Xml data file ././.save/data-file-schema.xml not found Now I try to solve this problem. Best regards, Mishchenka Valery.

Dear H. Lee, Thanks for your letter, I installed the lapack-3.6.1 and wannier90-v3.1.0 in the EPW and Install folders in the common directory. However, again the installation of the EPW program, which came with QE-6.7, failed and a same message was received: Make: *** [epw] Error 1 Maybe the folders...

Dear H. Lee, Thanks for your letter, I installed the lapack-3.6.1 and wannier90-v3.1.0 in the EPW and Install folders in the common directory. However, again the installation of the EPW program, which came with QE-6.7, failed and a same message was received: Make: *** [epw] Error 1 Maybe the folders...

Dear H. Lee, I received your last letter where you offer me to send input and output files obtained with program QE-6.3. However, taking into account your repeatedly stated recommendation to use EPW 5.3.1 program, I installed program QE-6.7. With its help I ran programs pw.x and ph.x for my variant ...

Good afternoon, Thank you for your reply, but my problem has not yet been solved. Now I am trying to put the new version of QE-6.7 on my computer, but there are problems here. Therefore, for the time being, I work in QE-6.3. These days, I tried to solve a similar problem for SiC material, using the ...

Dear H.Lee Thank you for your reply. But what is wrong with these points. The points I am using are from the ph.x program and I used according to Hari recommendations in his previous letter. If the 5.0 program version is not correct and cannot do the simulation of this structure, then I will install...

Hi Hari Paudyal. Thank you for your reply. Please answer one more question related to modeling using epw.x program for graphene modified by hydrogen atoms. I calculated parameters xq(1), xq(2), xq(3) for this material with the program ph.x and passed it in program epw.x. Text of input file listed he...

Hello, please answer one question related to modeling using epx.x program for graphene modified by hydrogen atoms. It is not clear to me how to select in the input file epx.in the values of parameters nqs{cartezian} and parameters xq(1), xq(2), xq(3) for this material. Thank you for your reply. Valery