you have only 8 symmetry operations, I would expect 16 ! how much did you reduce the rmt's and what is the nearest neighbour distance for the structure with smallest volume is the struct file the original one ?
any warnings during initialisation ? did you run a scf cycle for the structure ? Does it run without errors you don't give enough information Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: Wien [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamik...@gmail.com] Gesendet: Mittwoch, 11. Januar 2017 08:33 An: A Mailing list for WIEN2k users Betreff: [Wien] Volume optimization Calculation stopped at its very first cycle Dear wien2k users, I am trying to run volume optimization (by keeping a:b:c = constant) for a cubic cell. However, at its very first cycle it shows an error; " error: command /home/wien2k/Wien2k_5_7_2015/WIEN2k/lapw2 uplapw2.def failed". I am sending the struct file herewith this mail. Any response in this regard will be helpful for us. Thanking you, with regards, -- Dr. Shamik Chakrabarti Research Associate Electroceramics Lab Dept. of Metallurgical & Materials Engineering IIT Kharagpur Kharagpur 721302 INDIA _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://email@example.com/index.html