Then the problem is exactly as Tomas has described it. If lapw1 is searching for a .vsp file (and not .vspup/.vspdn) then you are running 'run_lapw' when you have initialized for a spin-polarized case.
I agree that you should re-start your calculation from a clean directory with only the struct file, and make sure to use 'runsp_lapw' if starting your SCF cycle from the command line. Regards, -- Eamon McDermott PhD student Institute for Materials Chemistry, TU Wien eamon.mcderm...@tuwien.ac.at<mailto:eamon.mcderm...@tuwien.ac.at> On 2013-08-01, at 8:57 PM, "mourad boujnah" <boujnah.mou...@gmail.com<mailto:boujnah.mou...@gmail.com>> wrote: Dear Gavin and Tomas, this is the error in lapw1.error Error in LAPW1 'INILPW' - can't open unit: 18 'INILPW' - filename: ZrO2-Fe.vsp 'INILPW' - status: old form: formatted 'LAPW1' - INILPW aborted unsuccessfully. and this calculation with spin polarized 2013/8/1 Tomas Kana <k...@seznam.cz<mailto:k...@seznam.cz>> Dear Mourad Boujnah, Just a guess: Do you perform a non-magnetic or a spin polarized calculation? (in your directory you have Ferro-dos) If you initialized your structure as spin-polarized, you should use runsp_lapw instead of run_lapw If this is really the cause of your problem, I would erase everything except struct file and initialize again and then run runsp_lapw Tomas ---------- Původní zpráva ---------- Od: mourad boujnah <boujnah.mou...@gmail.com<mailto:boujnah.mou...@gmail.com>> Datum: 1. 8. 2013 Předmět: [Wien] mbj error Dear Wien2k Users, I am using Wien2k 13 version and i am performing mBj calculations. In the firt step when I give the command run_lapw -i 1 -NI The following error appeared. oujnah@boujnah:~/WIEN2k/Boujnah/TM-ZrO2/Ferro-dos/ZrO2-Fe$ run_lapw -i 1 -NI hup: Command not found. LAPW0 END LAPW1 - Error > stop error Please can you help me to overcome this problem .? Cordialy -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: +212 677316706 Email: boujnah.mou...@gmail.com<mailto:boujnah.mou...@gmail.com> "Research is to see what everybody else has seen, and to think what nobody else has thought" _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html -- Mourad BOUJNAH PhD Student in laboratory of magnetism and physics of high energy Faculty of Sciences in Rabat - Morocco Tel: +212 677316706 Email: boujnah.mou...@gmail.com<mailto:boujnah.mou...@gmail.com> "Research is to see what everybody else has seen, and to think what nobody else has thought" _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html