Dear All I am using WC pseudopotentials (THEOS, PSLibrary) for relaxing BaTiO3. These potentials are so good for cubic structure but when I use it for tetragonal structure of barium titanate with some errors !!!!! such as "not converged eigenvalues" , "S matrix not positive definite" , "fail to eigenvectors" and .....!!!!!!!
I only changed force_conv_thr and etot_cov_thr=1.D-2 are without error !!!! I do not know how to do !!! PLEASE, help me Thanks in advance Mojtaba Mirseraji Ph.D. Candidate Theoretical Condensed Matter Physics Arak Univ. I.R.IRAN _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
