[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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