On Sun, 15 Feb 2009, Paul M. Grant wrote: PMG> Sorry, Paolo, the fix didn't work...the code still seems to not recognize PMG> O(oxygen)1. I checked the changed atomic_number.f90 and capital.f90 codes PMG> twice against the patch, and my changes compiled and "made" successfully. PMG> Incidentally, take a look at the following lines from the patch: PMG> PMG> atom(2:2)=capital(atm(1:1)) PMG> else if (atm(1:1) == ' ') then PMG> +! PMG> +! Case : atm=' X*' PMG> +! PMG> atom(2:2)=capital(atm(2:2)) PMG> + atom(2:2)=capital(atm(1:1)) PMG> else PMG> PMG> Isn't the line PMG> + atom(2:2)=capital(atm(1:1)) PMG> somewhat redundant? Should it be "atom(1:1)=..."?
nope. it has to be deleted. have a look at the list of elements above in the code. they have a leading blank. however, your case of "O1" should be handled in the if brach above. so this bug should not affect you. cheers, axel. PMG> PMG> Paul M. Grant, PhD PMG> Principal, W2AGZ Technologies PMG> Visiting Scholar, Applied Physics, Stanford (2005-2008) PMG> EPRI Science Fellow (Retired) PMG> IBM Research Staff Member Emeritus PMG> w2agz at pacbell.net PMG> http://www.w2agz.com PMG> ? PMG> ? PMG> PMG> PMG> -----Original Message----- PMG> From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On PMG> Behalf Of Paolo Giannozzi PMG> Sent: Sunday, February 15, 2009 9:45 AM PMG> To: PWSCF Forum PMG> Subject: Re: [Pw_forum] Atom 01 not found PMG> PMG> PMG> On Feb 15, 2009, at 6:49 , Paul M. Grant wrote PMG> > Atom O1 not found PMG> > PMG> should have been fixed here: PMG> http://www.democritos.it:8888/O-sesame/chngview?cn=6108 PMG> PMG> Paolo PMG> --- PMG> Paolo Giannozzi, Democritos and University of Udine, Italy PMG> PMG> PMG> _______________________________________________ PMG> Pw_forum mailing list PMG> Pw_forum at pwscf.org PMG> http://www.democritos.it/mailman/listinfo/pw_forum PMG> PMG> _______________________________________________ PMG> Pw_forum mailing list PMG> Pw_forum at pwscf.org PMG> http://www.democritos.it/mailman/listinfo/pw_forum PMG> -- ======================================================================= 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.
