[Wien] CORE electrons leak out of MT-sphere

[Nacir GUECHI]

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.physicst at 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
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