On Tuesday 08 November 2005 17:54, Davide Ceresoli wrote: > I'm running a simple calculation (1 atom in a cubic cell), > in serial, on a PC, and vary the cell size (celldm(1)). > > celldm(1) = 18.897261 (10 angstrom) everything is fine! > celldm(1) = 18.0 crashes when writing restart to disk > celldm(1) = 18.8 crashes when writing restart to disk > celldm(1) = 19.0 crashes when writing restart to disk > celldm(1) = 22.676714 (20 angstrom) crashes when writing restart to > disk > > It's FPMD from CVS (end of september 2005)
you are using SIC (self-interacting correction), a rather new and experimental feature that might have some problems. It is likely that you hit a bug that shows up only in some cases. Note that SIC works only with fpmd. In the newest CVS versions, you have to specify calculations='fpmd' to run the fpmd features that are not yet ported to cp Paolo -- Paolo Giannozzi e-mail: giannozz at nest.sns.it Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
