dyn and ifc format in the case of SOC

[jqhuang]

Dear EPW developers,

Regarding lifc, the documentation says " In the case of SOC, the file must be named “ifc.q2r.xml” and be in xml format".
In my SOC calculation, I didn't set the dynamical files to be in xml format by fildyn='dyn' (not fildyn='dyn.xml'), and the atomic force file is also not in the xml format.
But in the following epw calculation, it runs smoothly without any error message.
So how do I understand the "must" ? Does it means that the final results may not be reliable though it runs smoothly ?

Please leave a comment , I'm in a confusion now.

Best regards,
jqHuang

[hlee]

Dear jqHuang:

Regarding the xml issue:
I think that the documentation is out of date and you don't need to worry about it.

Please check the following post with my reply:
viewtopic.php?p=3192#p3192

Sincerely,

H. Lee

[jqhuang]

Dear H. Lee,

Thank you, sir, for your kindly reply.
Yes. I checked the relevent post and the source code of io_epw.f90 and dynmat_asr.f90.
Compared with old versions, QE6.5 added a subroutine "check_is_xml_file" to check either or not the file is formatted in xml.
So the xml requirment is no longer bound to SOC calculation.
Now I am relieved ! Thanks again !


Best regards,
jqHuang