Re: [Wien] kpoint optimization

Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] kpoint optimization Thank you Sir, I could not understand the reply completely. Please make it little easy up to level of a DFT beginner. What I supposed to do is: use a 2x2x2 mesh in QE and go to higher mesh

Re: [Wien] kpoint optimization

m: fatima DFT <fatimad...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users >> <wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> >> Subject: [Wien] kpoint optimization >> >> >> Dear Wien2k

Re: [Wien] kpoint optimization

-22 21:16, fatima DFT wrote: Date: Mon, 22 May 2017 21:16:30 From: fatima DFT <fatimad...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <Wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] kpoint optimiz

[Wien] kpoint optimization

Dear Wien2k users, Is it possible that we optimize the number of k-point using Quantum espresso and then use optimized mesh in Wien2k? Warm regards Fatima ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at