Dear users and developers, I am using mBJ calculation for NiCo2O4 with a mixed spinel and inverse spinel structure. The calculation is running fine for more than 20 cycles ( i have tried twice) and the stops with the lapw0 error
"Error in LAPW0 'LAPW0' - case.grr file not present, which is requred for mBJ" The case.grr file actually is present but without any values but a line of asterics! I tried manually creating .grr file by inputting the grr28 value from the previous cycle. But when i run scf the line of asterics reappears and the program stops. lapw0 runs fine when i type the command 'x lapw0' without running 'lapw0 -grr'. I think 'lapw0 -grr' is writing the line of asterics corrupting the .grr file which lapw0 cannot read. If anyone knows a solution kindly help. - Dileep Krishnan c/o Dr. Ranjan Datta JNCASR, Jakkur Bangalore, India. _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
