[Wien] ‘lapw2 -so’ hangs

[Peter Blaha]

I guess I would need to "see" the calculation myself.

PS: It is not the lack of disk-space ???

Am 08.11.2013 07:56, schrieb Elias Assmann:
> Dear Peter,
>
> On 11/07/2013 09:50 AM, Peter Blaha wrote:
>> energysoup and energysodn should be the same.
>
> They are, up to a small difference in the header.
>
>> (case.energyup/dn could be larger because in lapw1 you may have a larger
>> E-window (more eigenvalues) than in case.inso
>
> What puzzled me was that in the case that works normally, `energysodum´
> and `energysodn´ are the same size; while in the broken case,
> `energysodum´ is the same size again, but `energysodn´ is much smaller.
>
>> Have you looked into case.outputso and case.inso ?
>
> $ cat Bi100.inso
> WFFIL
> 4  0  0                 llmax,ipr,kpot
> -10  1.5                Emin, Emax
>      1 0 0                           h,k,l (direction of magnetization)
>   0                       number of atoms with RLO
> 0 0      number of atoms without SO, atomnumbers
>
> The only difference to the `inso´ for the non-broken case is the
> magnetization direction.  The calculation ran fine for a long time
> before this problem appeared, and I did not change the input file.
>
> As for `outputso´, like I said, it goes through all 12008 k-vectors. But
> in `energysodn´, only 2431 k-points are listed.  What else should I look
> for in `outputso´?
>
>> Do you get sufficient eigenvalues ?? Maybe E-max in case.inso is wrong??
>
> How many is sufficient?  What I can say is that the calculation ran fine
> for a long time before this problem appeared, and I did not change the
> input files.
>
>
>      Elias
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-- 
Peter Blaha
Inst.Materials Chemistry
TU Vienna
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A-1060 Vienna
Austria
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