Dear vega, next to the suggestion of Lorenzo to use the bfgs algorithm, the point in your input is the missing timestep for the cell dynamics with the Wentzcovitch algorithm. (see quantum-wiki) It looks like you got a non-evolving (or almost non-evolving) dynamics. A second, more general remark on you input: Set up only the variables you really need (as Axel pointet out in several mails before: every non-written line is per definition a correct one). It doesn't make any sense to set numbers with more than 14 digits (the code does not handle this) and in most cases 8 digits is more than enough, Think about, why you set etot_conv_thr so tight (don't mix it up with conv_thr, which seemed to be sloppy for this calculation ), while you set forc_conv_thr to be really sloppy? (Btw, is there any reason to set the cutoffs/thresholds to such precision?)
Hope this helps, Holger -- Dr. Holger Hesske Inst.f.Chemie-/Bioingenieurwissenschaft. Wolfgang-Pauli-Str. 10 ETH H?nggerberg, HCI E 133 CH-8093 Z?rich Tel: +41 44 633 66 19 Fax: +41 44 632 11 63 E-Mail: holger.hesske at chem.ethz.ch