[Wien] Fermi - Error in Band structure calculation

[Peter Blaha]

You missed a step, see below:

Fhokrul Islam schrieb:
> Hi Prof Blaha and Wien2k users,
> 
>       I am trying to calculate the spin polarized band structure of a semiconducting supercell with a transition metal impurity.
> It works fine when the calculation is performed without spin-orbit interaction but for spin-orbit it gives me the following error:
> 
> running LAPW2 in parallel mode
> calculating QTL's from parallel vectors
> Fermi - Error
> 
> The dnlapw2.error file reads:
> 
> 'LAPW2' can't open unit: 30
> "LAPW2' - filename: Mn110.energysodn_9
> 
> I have used the following steps to calculate the band structure as instructed in the user manual:
> (the calculation was done using 8 processors)
> 
> 1. Minimized the energy with spin-orbit interaction using
>     runsp_lapw -p -i 200 -ec 0.00001 -cc 0.001 -it0 -so
> 
> 2. Calculated eigen values using band_klist for fcc crystal (111 k-points) using 
>     lapw1 -c -p -band -so -up
>     lapw1 -c -p -band -so -dn

lapw1 does NOT take a switch "-so"   (see   x lapw1 -h   for possible options)

after step 2 you need:

x lapwso -up -p -c


> 
> 3. Calculated partial charges for band character plotting using
>    lapw2 -c -p -band -qtl -so -up
>    lapw2 -c -p -band -qtl -so -dn
> 
> I have used the same steps to calculate band structure without -so and that worked fine, so I am not
> sure why I am getting the error message when I am using so. I would like to mention that the density 
> of states calculation with spin-orbit works fine.
> 
> Looking at the error message it occurred to me that for some reason lapw2 is looking for a file
> case.energysodn_9, even though I have submitted job in 8 processors.
> 
> I would appreciate if anyone can tell me how to fix this problem
> 
> Thanks,
> Fhokrul
> 
> 
> 
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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