Re: [Wien] lapw2 crashed error

Dear Gavin sir, Thank you so much for your reply. And I am sorry for late reply. But it was showing only "*sed: Command not found".* I dont use sudo to run WIEN2k. I use my user account only. When I checked sed, It shows below information: peeyush@Peeyush-PC:~$ which sed /bin/sed It means it is the

Re: [Wien] How to do a spin polarized calculation from a non spin spolarized calculation ?

Thanks Pr Blaha for the answer Best regrds -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ Wien mailing list Wien@zeus.theochem.

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

Dear WIEN2k users, when using a RLO in lapwso, do NOT use too large Emax in lapw1. When one includes "all" eigenvalues (i.e. those high-lying ones from the LO basis, which are significantly larger than the "APW" eigenvalues) and then adds a RLO, ghostbands and unphysical states in the occupied

[Wien] Fwd: Upgrade to WIEN2k_19.1_lapw2_error

thanks Dr. Gavin. With wien2k version 19, we could do MPI_parallelization also at cluster (but without ELPA). thanking you, A. kumar ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

These are two different systems: CsPbI3 and CsPbCl3. I suggested to try CsPbCl3 since it works for it. Maybe there is a problem with the values for CsPbI3 in the paper. From: Wien on behalf of Peter Blaha Sent: Friday, December 6, 2019 9:07 AM To: wien

Re: [Wien] spin-orbit (PBE and mBJ) for perovskites

Note the different lattice parameters in the 2 previously attached struct files. Am 05.12.2019 um 22:39 schrieb Tran, Fabien: Hi, Some time ago I did calculations on CsPbCl3 and I could reproduce Jishi's results reasonably well except the one in the 1st column("GGA") which is probably wrong.