Problem with positronic ground state calculation
Posted: Wed Sep 13, 2017 9:51 pm
I experience a regular crash at the beginning of a positronic ground state calculation of the perovskite LaAlO3. I am currently using the JTH LDA PAW input files together with the attached Input file. May this problem be related to the atomic input files and are there any restriction on which type of exchange correlation function one has to use since I once got the positronic ground state calculated with a different set of atomic input files (La -> JTH LDA PAW ixc -1012, O LDA-PW ixc 7, Al LDA-PW ixc 7)
Any help on this topic is appreciated
Any help on this topic is appreciated