In the later versions of Wien2k pairhess is run automatically when you invoke min_lapw and case.inM is not present.
Update wien2k. Am 25.05.2013 16:44, schrieb Oliver Albertini:
You should run x pairhess -copy before the min_lapw. Then if you change something in case.inM (like fixing atomic positions) run x pairhess -copy again. On May 25, 2013 7:38 AM, "Seyyed Mojtaba Zareii (Alavi Sadr)" <smojtaba.zar...@gmail.com <mailto:smojtaba.zar...@gmail.com>> wrote: Hi dear wien2k users I want to execute “mini.positions” program to obtain the equilibrium Wyckoff atomic positions (relaxation). I followed the following steps before executing “mini.positions”: 1- Create case.struct file. 2- Run initialization 3- Run scf in Terminal to evaluate FGL on each atoms as : “run_lapw –fc 1.0 –ec 0.0001 –in1ef” Once SCF calculations finished, I looked for the FGL values on each atoms (in case.scf or Analyse) and concluded that the forces (FGL) on some atoms are more than 5 mRy/bohr and hence it is necessary to run “min_lapw” program (“mini.positions”) for my compound. Everything is Okay to here. However, when I wanted to run “min_lapw” program, Case.inM file was blank and therefore min –j ‘run_lapw –I –i 1000 –fc 1.0 –ec 0.0001’ was stopped with error messaage immediately. I think the problem originated from the blank case.inM file, and I do not know why it is blank while it should be created automatically. Could anyone please help me to solve this problem? Thank you Zareii _______________________________________________ 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
-- ----------------------------------------- Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pbl...@theochem.tuwien.ac.at ----------------------------------------- _______________________________________________ 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
