[Wien] Fermi - Error in Band structure calculation

Fhokrul Islam Fhokrul.Islam at hik.se
Fri Sep 25 03:31:23 CEST 2009


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

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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