I am a beginner, working on electron–phonon–limited mobility calculations in Perturbo for a 2D MoS₂ monolayer, using ABINIT v10.2.5.
Current status
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DFPT calculations completed successfully
-
Individual DDBs merged using
mrgddb→ finalmos2o_DDB -
ANADDB can read the merged DDB
-
I already have the quadrupole tensor in text format
Problem
Perturbo requires the quadrupole tensor in HDF5 format, generated via a script that expects the ANADDB output file (produced by lw_qdrpl / quadflag in ANADDB).
However, I am struggling to generate a valid ANADDB run:
-
Several variables, such as
dosflag,ndos,ngrdosare rejected as unrecognized -
Phonon DOS requires
ng2qpt -
Even after fixing this, ANADDB fails before producing
tlw_3.abo
What is the minimal and correct ANADDB input to generate quadrupole-related output compatible with Perturbo (required annadb format)?
Any guidance or example inputs would be very helpful.
Thank you in advance.