Dear All I am facing the problem in RMT valves, when i am doing the initialization, so this give me error in RMT's i.e. :WARNING: 0.022 I 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: 4P* -9.908 -9.903 :WARNING: ORBITAL: 4P -9.097 -9.091
:WARNING: 0.022 I 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: 4P* -9.908 -9.903 :WARNING: ORBITAL: 4P -9.097 -9.091 :WARNING: 0.022 I 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: 4P* -9.908 -9.903 :WARNING: ORBITAL: 4P -9.097 -9.091 LSTART ENDS 1.868u 0.119s 0:06.81 28.9% 0+0k 0+0io 0pf+0w WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!! WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!! WARNING: 0.022 I CORE electrons leak out of MT-sphere !!!! So i increased 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 from -6.0 to -9.0 again this was leak out and so i went to structure file it's selected RMT was 1.71 so i increased to 2.50. But still RMT leak out. So please help me what should i do. with regards Kalsoom
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