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
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