[Wien] open shell case [Si and Ge]

[chin Sabsu]

 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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