Spin orbit coupling and prefix.dyn files

[dinesh169]

Hello Everyone,

I am trying to use SOC in el-ph calculations. I found that with SOC in scf files, ph.x creates prefix.dyn$q.xml files but EPW looks for prefix.dyn$q files.

I checked the lead example with SOC and found the same problem there.

Since SOC does not change the phonon results significantly, I tried to use dvscf_dir from without SOC phonon calculations. I got this error
%%%%%%%%%%%%%%
Error in routine read_dyn_mat_param (1):
error opening the dyn mat file
%%%%%%%%%%%%%%

How can this problem be sorted? I am using EPW v.4.3.0 with PWSCF v.6.2

Thank you very much in advance.

Best wishes,
Dinesh

[sponce]

Dear Dinesh,

You can indeed perform a SOC calculations with dvscf from phonon without SOC.

In that case you need to modify the routine readmat_shuffle2.f90

In that routine, comment out the part about SOC

IF (noncolin) THEN

all that block.

If you are using crystal sum rule, you need to do the same in the read_ifc routine.

Best wishes,
Samuel

[dinesh169]

Hello Samuel,

Thank you very much for the reply.
There is another way to solve that problem. with SOC ph.x writes $prefix.dyn.xml file and epw looks for $prefix.dyn_$q.xml file.
I tried and it worked. Please correct me if I am wrong.

Best wishes,
Dinesh