[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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