Re: [Wien] BerryPI

Thank you very much Oleg, it worked as berrypi "-k 4:4:2" -o -p. Best regards Ali -Original Message- From: Wien [mailto:wien-boun...@zeus.theochem.tuwien.ac.at] On Behalf Of Oleg Rubel Sent: Thursday, 7 May 2020 22:15 To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] BerryPI Hi

Re: [Wien] BerryPI

Hi Ali, the field 'k4:4:2' is probably ignored, and the code takes a default mesh 10x10x10. I suspect it is the missing dash '-'. The execution should be 'berrypi -k 4:4:2 ...' I hope it will help Oleg -- Oleg Rubel (PhD, PEng) Department of Materials Science and Engineering McMaster

[Wien] BerryPI

Dear Users of Wien2K I am trying to use BerryPI to calculate the polarization of the LuScFeO3 structure, considering spin polarization (AFM) and LDA+U, the lattice is hexagonal (P31m) with 14 atoms per unit cell (I already got convergence in energy and charge in scf). My problem is the number