---------- Forwarded message ---------- From: Paresh Chandra Rout <pareshchan...@iiserb.ac.in> Date: Thu, Jul 9, 2015 at 2:27 PM Subject: Error in SOC Calculation To: wien@zeus.theochem.tuwien.ac.at
Dear all, I am very new to WIEN2k . I was doing a spin-orbit calculation for a transition metal oxide compound. I followed the procedure of spin-orbit calculation from manual. I had run spin-orbit calculation followed by a simply spin-polarized calculation. But I got the following error *lapwso -p -c running LAPWSO in parallel mode**LAPWSO crashed!.260u 1.712s 0:43.32 6.8% 0 0k 0 0io 0pf 0werror: command /home/pcrout/wien2k/lapwsopara lapwso.def failedstop error* But another thing here I had noticed that the first spin-polarized calculation run in * lapw0_mpi , lapw1c_mpi, and lapw2c_mpi *mode . Before I was doing spin polarized scf calculation for another system, the scf was simply running in lapw0_mpi , lapw1_mpi, lapw2_mpi mode. Can any body tell me what's going wrong ? What is the difference between * lapw1c_mpi and lapw1_mpi *mode ? Any help would be highly appreciated . Kind Regards Paresh Chandra Rout Research Scholar Indian Institute of Science education and Research, Bhopal
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