[CPMD-list] CPMD 3.5.2. on Itanium/Linux

Fred P. Arnold fparnold at mercury.chem.northwestern.edu
Tue Jul 2 22:08:33 CEST 2002


Hello,

I tried building CPMD 3.5.2 on Linux/Itanium (RH 7.2, Intel EFC 6.0, GCC
3.1), and ran into a problem when running it.  Whereas the simple silicon
case from the manual converges readily on IA-32 or Suns, it reports

 ODIIS| Insufficient progress; reset!

every few steps, and never seems to converge.

Any thoughts on this behaviour?

					Frederick P. Arnold, Jr.
					NUIT, Northwestern U.
					f-arnold at northwestern.edu




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