[Wien] force output problem

2014-01-16 Thread Hua Peng
in the cell? The equivalent atom for ATOM3 is 4. Best, Hua Peng ___ 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

Re: [Wien] force output problem

2014-01-16 Thread Hua Peng
converges the electron density with MSR1, you need to use MSR1a to minimize the forces. __ Laurence Marks Dept Mat Sci Eng Northwestern University www.numis.northwestern.edu 847 491 3996 On Jan 16, 2014 7:49 PM, Hua Peng penghu...@gmail.com wrote: Dear Wien2k

[Wien] lapw1 error

2010-11-27 Thread hua peng
: Subscript out of range. Does anyone have a comment? How should I fix this problem? I'll appreciate your answer. Regards Hua Peng - Hua Peng Department of Physics ShanDong University -- next part -- An HTML attachment was scrubbed... URL