Dear Dr. Nishihara,
I am a learner. So, please help me with learning the useful tool created by you. I started working with the Fe.cif provided in example. There does the cubic P (SC) represents the ground state of pure iron? That is, is that the BCC iron?
Thanks,
Regards,
Krishnendu
The executables of QE included in BURAI is at "BURAI1.3_Windows\exec.WIN\qe" .
Also, Microsoft-MPI is included at "C:\BURAI1.3_Windows\exec.WIN\mpi" .
You can run QE by commands, if you set the path to the both directories.
Best,
Nishihara
Dear Dr. Nishahara,
Thank you very much for your reply.
When I included the following line in the test.in file the code ran----
pseudo_dir = "C:\Users\N Parida\.burai\.pseudopot"
Yes I know that
BURAI includes pre-compiled executables, as shown in:
https://www.youtube.com/watch?v=NR_RjXGdj1s&t=11s .
And I have ran them as exercise.
In addition I am exploring the commands given in the documentation for windows version of Quantum espresso.
Thanking you,
Yours sincerely,
Krishnendu
> - set environmental variable PSEUDO_DIR
Sorry, the name of the variable is incorrect, PSEUDO_DIR -> ESPRESSO_PSEUDO .
Dear Mukherjee,
BURAI includes pre-compiled executables, and you can run calculation as
https://www.youtube.com/watch?v=NR_RjXGdj1s&t=11s .
> As I am under the impression that for windows version of quantum espresso
> one does not need to give the path for the pseudopotential file.
You have to set the path of pseudopotentials not only for Linux but also for Windows:
- write "pseudo_dir" in the input file, or
- set environmental variable PSEUDO_DIR
Also, you have to download and put the file Fe.pbe-nd-rrkjus.UPF into the specified directory.
Please see the web site of QE for details, or post to PW-forum.
Best,
Nishihara
Dear Dr. Nishihara,
Thanks for your reply. I have another question.
I am not familiar with LINUX. So, I have downloaded the windows version of quantum espresso 5.1.2. Now when I run quantum espresso with a input file created by Burai (test.in) I found the error (test.out).
"Error in routine readpp (2):
file C:\Program Files\Quantum ESPRESSO 64-bit 5.1.2-serial\pseudo/Fe.pbe-nd-rrkjus.UPF not found"
Now is it due to the fact that quantum espresso 5.1.2 do not have Fe.pbe-nd-rrkjus.UPF, or there is some error in the path definition.
In the input file I have deleted the line, pseudo_dir = "C:\Users\N Parida\.burai\.pseudopot"
As I am under the impression that for windows version of quantum espresso one does not need to give the path for the pseudopotential file.
Please help me
Fe.cif in examples means BCC iron of conventional cell, not primitive cell.