[ase-users] ASE ABINIT and dielng parameter

[Offermans Willem]

Dear ASE friends,

I’m using ASE with ABINIT as calculator.

I like to set the dielng parameter (https://docs.abinit.org/variables/gstate/#dielng) with the following parameter setting:

        calc = Abinit(command=‘~/abinit/bin/abinit < PREFIX.files > pd.log',
              label='pd',
              ixc=11,
              xc='PBE',
              pps='pawxml',
              occopt=3,
              tsmear=0.02*eV,
              dielng=0.5
              )

However dielng isn’t picked up by ASE. At least I cannot find it in pd.in and pd.txt where I would expect it to pop up.
Thus specifying dielng doesn’t help me to improve convergence speed of the calculations, but this is a side-remark,
it is not directly ASE related.

Can someone discover the mystery of the dielng parameter seemingly ignored by ASE?

B.t.w.,

Are there more people out there using ASE in combination of ABINIT? Maybe even on catalysis? I would like to come in contact and share some experiences. If you like to share experiences, please contact me off list, since it will not be ASE related.


Met vriendelijke groeten,
Mit freundlichen Grüßen,


Willem Offermans
Researcher Electrocatalysis SCT
VITO NV | Boeretang 200 | 2400 Mol
Phone:+32(0)14335263 Mobile:+32(0)492182073

Willem.Offermans at Vito.be<mailto:Willem.Offermans at Vito.be>

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