Thank you very much for pointing out the mistake.
________________________________________ From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Peter Blaha [pbl...@theochem.tuwien.ac.at] Sent: 25 September 2009 09:19 To: A Mailing list for WIEN2k users Subject: Re: [Wien] Fermi - Error in Band structure calculation 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 > > > > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- P.Blaha -------------------------------------------------------------------------- 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/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien