[Wien] Problem in SO calculation

Elias Assmann elias.assmann at gmail.com
Wed May 29 16:45:09 CEST 2013


On 05/28/2013 05:32 PM, Peter Blaha wrote:
>> The default value 0.30 has to be changed. Use the –in1ef switch in
>> runsp_lapw
>
> This is NOT TRUE !  When you use the latest WIEN2k version, I do NOT
> recommend  -in1ef anymore.  Any 0.30 will be automatically adjusted to
> EF-0.2 Ry.

I think that the FAQ ("qtlb", "scf") still reflects the "old" situation: 
changing linearization energies manually, and -in1new, if not -in1ef (s 
-in1new still recommended?).  It might be helpful to change that.

	Elias



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