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, Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S), université Sétif1 (Algeria)http://laboratoires.univ-setif.dz/L.E.S.I.M.S/ Le Samedi 26 mars 2016 12h07, sikander Azam <sikander.physi...@gmail.com> a écrit : Dear AllI 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 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D* -7.724 -7.721:WARNING: ORBITAL: 4D -7.505 -7.503 :WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 5P* -8.311 -8.309:WARNING: ORBITAL: 5P -6.497 -6.495:WARNING: ORBITAL: 4F -10.940 -10.939 :WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D* -7.724 -7.721:WARNING: ORBITAL: 4D -7.505 -7.503 :WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!:WARNING: touch .lcore and run scf-cycle with core density superposition:WARNING: Or: rerun lstart with lower E-core separation energy :WARNING: ORBITAL: 4D* -7.724 -7.721:WARNING: ORBITAL: 4D -7.505 -7.503LSTART ENDS1.427u 0.027s 0:10.38 13.8% 0+0k 0+7240io 0pf+0wWARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!WARNING: 14.061 Bi CORE electrons leak out of MT-sphere !!!!WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!!WARNING: 15.406 La CORE electrons leak out of MT-sphere !!!! check La1Bi1S3.outputst how much core charge leaks out if you continue, file .lcore will be created and the scf-cycle will be run with core-density superposition alternatively you can rerun lstart with a smaller ECORE Thanks in advanceRegardssikander _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
