Hi, Created Hafnia 2*2*2 P-type supercell. Called super struct file to StructGen in the interface. Split one atom of Hf from equivalency, changed its Z, Symbol (Ta), saved struct file (wanted to keep dope level ≤1%). Initialization executed, hangs at NN program (for 2 days), stop with the error. Redone supercell formation. .machine file was prepared for parallel execution. Initialization successful but dstart ran in single mode.
_______________________________________________ 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
