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
