On Tue, 2009-07-07 at 16:40 +0100, Dimpy Sharma wrote: > > Hi Quantum espresso user, > > I have tried to run a calculation on a sytem using fractional > coordinates of the system, however I ahve found that while suing > fractioanl coordinates the itreations are not finished and in the erro > it is showing problem in computing in cholesky decomposition. However > while using atomic coordiantes, I can successfullt get my output, can > anybody please help me .
dimpy, please remember that Q-E - like most computational software - strictly follows the GI-GO paradigm. internally, there is no difference between alat, angstrom, bohr, or fractional coordinates. so if an input works in one case, but not in another, _you_ must have made an error in your input. cheers, axel. p.s.: before you ask: GI-GO = garbage in, garbage out. > > Thanks > > Dimpy > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
