[Wien] Orbital polarization error

[Peter Blaha]

If your emin/emax is the same, you should find about twice as many 
eigenvalues in energyso as you have in energy !
You energyso files are again tiny, so they cannot contain all the 
required eigenvalues (at all specified k-points).
The energyso files must be incomplete/corrupted,...

Is case.inso still ok (small EMAX) ?
Is the list of eigenvalues in output1up and outputso "comparable" (2x 
more eigenvalues in lapwso) and is this list the same in energyso and 
outputso ?

> And my emin/emax window is the same both in case.in1 and case.inso.
> 
> 
> 
> 
> Roberto Iglesias wrote:
>>> [l_iglesias at pc6096 k8000]$ ls -alsrt *energy*
>>> 320 -rw-rw-r--  1 l_iglesias l_iglesias 320780 Oct 13 13:25 k8000.energydn
>>> 320 -rw-rw-r--  1 l_iglesias l_iglesias 322445 Oct 13 13:25 k8000.energyup
>>>  24 -rw-rw-r--  1 l_iglesias l_iglesias  21477 Oct 13 13:25 k8000.energysoup
>>>  24 -rw-rw-r--  1 l_iglesias l_iglesias  21477 Oct 13 13:25 k8000.energysodn
>>>  24 -rw-rw-r--  1 l_iglesias l_iglesias  21477 Oct 13 13:25 k8000.energydum
>> And energyso* files do look complete, if you mean by that they only have numbers, and no **** characters.
>>


                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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Email: blaha at theochem.tuwien.ac.at    WWW: 
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