Re: [Wien] CORE electrons leak out of MT-sphere

Dear sikander.rerun lstart with lower E-core separation energy: in your case fixe it to -11Ry.(or resert RMT reduction) with best  ** Nacir GUECHI Docteur en Physique du solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  

Re: [Wien] CORE electrons leak out of MT-sphere

Without the La1Bi1S3.struct file, it is hard to say. Look at the core leakage of your Bi and La atoms, the values of 14.061 and 15.406, respectively, look huge. If you check the La1Bi1S3.struct file, the RMT values for the Bi and La atoms might be unreasonable too small. Perhaps you

[Wien] CORE electrons leak out of MT-sphere

Dear All I have the following problem, please help me how to fix it. SELECT ENERGY to separate core and valence states: recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere) ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to select core state -6.0