[Pw_forum] cp.x for graphite

[s305igun at mail.chem.itb.ac.id]

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