I wonder if it is possible to produce a non-SCF WFK (bandstructure) file in ETSF-IO format for a PAW run.
Running the usual
DS1: ground state DENsity run
DS2: nonSCF WFK
with accesswff = 3 for both DS's fails with the following message:
Code: Select all
The support for the internal variables of PAW are not yet
available with ETSF output. Restarting calculation from this
will not be possible.
Action : produce a density or potential file using the old
binary format of ABINIT, and restart from it.
Therefore I tried:
DS1: gound state DEN, using accesswf = 0
DS2: nonSCF WFK, using accesswf = 3
then DS1 is succesful, but DS2 fails, complaining that it cannot find a DENsity file in ETSF format (as expected, such DEN file was produced in the old binary format, due to accessfw=0).
Is there any work around this?
With regards,
Temok