I have almost no experience with the Phonopy package, but I did some looking into it.

What version of Phonopy are you using?

What scf2forces package are you using? I was able to get the same error messages with the package SRC_scf2forces_old_format.tar.gz from the WIEN2k unsupported page [ http://www.wien2k.at/reg_user/unsupported/ ]. So I suspect that you are likely using SRC_scf2forces_old_format.tar.gz. That package requires that the version of Phonopy that you are using be before 0.9.4.

If you are using phonopy 0.9.4 or newer, you would need to use SRC_scf2forces.tar.gz on the WIEN2k unsupported page. I tried SRC_scf2forces.tar.gz with the latest Phonopy 1.10.0 [ https://sourceforge.net/projects/phonopy/files/phonopy/phonopy-1.10/ ], but I don't know if the scf2forces package has been maintained to keep its compatibility with the Phonopy package as it crashed when I ran it with a forrtl: severe error. Though, that might be because I gave it bad input or there could be a problem with my executable.

On the other hand, instead of using scf2forces, I used the experimental support option in Phonopy 1.10.0 [ http://atztogo.github.io/phonopy/wien2k.html#wien2k-interface ]:

phonopy --wien2k -f case-001.scf case-002.scf

I don't know if it produced the correct FORCE_SETS, but it ran fine (there were no errors) and created the FORCE_SETS file.

I hope that helps.

On 2/12/2016 6:23 AM, Rajneesh Chaurasiya wrote:
||||Dear sir,

I installed the phonopy package for phonon calculation. I have used the hexagonal ZnO structure for phonon calculation so i make a supercell (2*2*2) and initialize the structure. after initialization it required to find the force on the each atom so used scf2forces but it showing some error which is give below.

 error in opening DISP
 error in opening FORCES
 error in opening *.struct
 error in opening *.scf

so please give me your suggestion.
Wien mailing list

Reply via email to