Dear Sir, I wanted to summerise the results but O2 is still running (F- cell now), [I am leaving O2 case pending for a while and will write you after having scf conversed. The below is the case of Si: Sir, my intention is to calculate atomic energy and Cohesive energy of Si and O2.and, Yes, the previous calculations were done with two atoms.
Now, I tested with three case (multi=1) and E_scf is nearly same (with -sp): A=12Ang with spin-compensated: ENE=-579.67853018 (P cell, PBE) A=12Ang with default: ENE=-579.67853030 (P cell, PBE)A=12Ang with default: ENE=-578.60230297 (F cell, PBESol) It seems with 15A box it will be much better. runsp_lapw -it gives error: "foreach no match". Any comment? Now I have another question: When we should use compensated spin? as you wrote for Si. regardsChin
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