[Wien] QTL-B and "Eigenvalues Below..."

[Stefaan Cottenier]

Laurence Marks wrote:
> Wow, to me this is a clear red flag -- you have 10 too many electrons.
>
>   
>> All looks fine here too (data taken from the diverging run with LAPW):
>>
>> :NEC01: NUCLEAR AND ELECTRONIC CHARGE   2063.00000  2073.45604     0.99496
>> :NEC02: NUCLEAR AND ELECTRONIC CHARGE   2063.00000  2063.00000     1.00000
>> :NEC03: NUCLEAR AND ELECTRONIC CHARGE   2063.00000  2063.00001     1.00000
>>
>>     
In that case I learned even more than 1 thing today ;-). As this was in 
the unmixed density, I wasn't alarmed.

Summarized, for the archive:
* Inproper Rmt's led to a crash in the first iteration, with 
"eigenvalues below" error in case.output1.
* Going to full LAPW softens this error, but leads to a diverging 
scf-cycle (of which the above :NEC message shows the origin)
* Taking proper Rmt's makes all problems fade away (in the first 
iteration as well as for the convergence)

Stefaan


Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm