[Pw_forum] Problem during phonon calculation of bcc iron ferrite

Krishnendu Mukherjee krishnendu.mukherjee789 at gmail.com
Tue Dec 26 10:20:53 CET 2017


Dear Experts,

 Finally I am able to edit the qe-6.2-examples/PHonon/examples/example02
run_example file to calculate the fe.dispersions and fe.phdos. I have
included the edited file.

 When I changed the pseudo-potential file from Fe.pz-nd-rrkjus.UPF to
Fe.pbe-spn-rrkjus_psl.0.2.1.UPF, I got an error====

transforming C(q) => C(R)...At line 116 of file io_dyn_mat_old.f90 (unit =
1, file = 'fe.dyn2')
Fortran runtime error: End of file

I have included the output of the code in the file called error.

Please help me to solve the problem,

Thanking you,
Best regards,
Krishnendu

-- 
Dr. Krishnendu Mukherjee,

Principal Scientist,
CSIR-NML,
Jamshedpur.
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