[Wien] Fermi - Error in Band structure calculation
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 0.1 -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
[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 0.1 -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.atWWW: http://info.tuwien.ac.at/theochem/ --
[Wien] Fermi - Error in Band structure calculation
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 0.1 -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.atWWW: 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
