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 [
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 [
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:
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.
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