[Pw_forum] cp.x for graphite

s305igun at mail.chem.itb.ac.id s305igun at mail.chem.itb.ac.id
Tue Apr 22 12:12:27 CEST 2008


Dear PW user,

Thanks for all discussions, but I have problem when I tried some cp.x
calculation for graphite. This is output comment:

* Physical Quantities at step:    55
 cg_sub: missed minimum, case 1, iteration           1
 cg_sub: missed minimum, case 1, iteration           2
 cg_sub: missed minimum, case 1, iteration           3
 cg_sub: missed minimum, case 1, iteration           4

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     from  dspev_drv  : error #         7
      diagonalization failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...

So I need your help, how I can solved this case

Thanks very much

Best Regards

Rahmat Gunawan
Lab. of Theoretical and Computational Chemistry
Faculty of Mathematics and natural Sciences
Institut Teknologi Bandung
West Java



More information about the Pw_forum mailing list