A very minor bug that you probably known: some of the routines in S3DE/iotk/src have lines such as "# 1 "iotk_write_interf.spp" ". Most sensible preprocessors will ignore these and just give warnings.
A more serious bug. Your bfgs code does not have curvature failure conditions trapped. Not to get too technical here (contact me offline if needed), unless one is close to the minimum bfgs fails unless this is done. The failure is well documented, less well known, as is the change needed (at least the standard form). I am attaching a modified version with the standard fix. It gives a slightly lower energy with smaller forces in about the same number of iterations -- due to numerical limitations I cannot compare exactly with your reference directory. I am a newbie with this code so there could be other repercussions of this change if it is used for something except optimizing the atomic positions, so perhaps a few tests are appropriate for harder problems. A quick question. In the ion optimization it looks like you are starting from some iterpolation of the new density (i.e. "NEW-OLD atomic charge density approx. for the potential"), what is it? Another quick one: line 1766 of install/configure.ac nulls out scalapack_libs and the lines below look like they are special tests, which seems to be inconsistent with line 150 and standard protocols of letting the user define input variables. (OK, while scalapack is probably only useful for large problems I might want to do some.) -- Professor Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi -------------- next part -------------- A non-text attachment was scrubbed... Name: bfgs_module.f90 Type: application/octet-stream Size: 32859 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20110410/699b8ca8/attachment-0001.obj
