ABINIT Discussion Forums

Dear Marc, Thanks for your reply. It seems that there might be a bug in one of the positron-related routines. In the xcpositron.F90 routine I added a line, so that if eps<0, it would write out the variables used for its calculation, i.e. write(98,*) ipt,kf,rhoe,nqtf2,grhoe2(ipt),eps,npt There turned...

Dear M. Torrent, Thanks for your reply, it's being useful. I have another problem, though. In one case my calculations stopped with the "STOP xcpositron: problem, negative GGA espilon !" message. I am a bit puzzled by this. In the xcpositron.F90 routine one can see that eps=grhoe2(ipt)/nqt...

Dear Marc Torrent/positron spectroscopy researchers, We are carrying out positron ground state calculations on some semiconductors (positron=1). We use LDA-PAW datasets. The calculations are OK when using ixcpositron=1, but fail with ixcpositron=3 (or 31). The calculations stop just before printing ...

Hi all, I'm trying to run Bethe-Salpeter calculations of the macroscopic dielectric function with version 6.2.1. But I'm confused about the following: My first goal, of course, is to get the Bethe-Salpeter macroscopic dielectric function without having to include any scissors operator shift by hand....