[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 :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 -7.505-7.503 LSTART ENDS 1.427u 0.027s 0:10.38 13.8% 0+0k 0+7240io 0pf+0w WARNING: 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 advance Regards sikander ___ 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
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 manually set the RMT too small. It is recommended to use setrmt to set the RMT; if the program is setting it too small, it is probably because something is very much wrong with your La1Bi1S3.struct file. It might be that you accidentally entered the angstrom values of the lattice constants with bohr selected in StructGen (i.e., forgot to select angstroms in the drop down), which is known to commonly happen [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12990.html , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg04638.html ]. It is also quite common for the structure parameters to be entered in the wrong setting [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06109.html ]. On 3/26/2016 5:07 AM, sikander Azam wrote: 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 :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 -7.505-7.503 LSTART ENDS 1.427u 0.027s 0:10.38 13.8%0+0k 0+7240io 0pf+0w WARNING: 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 advance Regards sikander ___ 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
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, 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 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
