NEVER MIND! I forgot to re-make the PP directory.
Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford (2005-2008) EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com ? ? -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paul M. Grant Sent: Sunday, February 15, 2009 1:52 PM To: 'PWSCF Forum' Subject: Re: [Pw_forum] Atom 01 not found Sorry, Paolo, the fix didn't work...the code still seems to not recognize O(oxygen)1. I checked the changed atomic_number.f90 and capital.f90 codes twice against the patch, and my changes compiled and "made" successfully. Incidentally, take a look at the following lines from the patch: atom(2:2)=capital(atm(1:1)) else if (atm(1:1) == ' ') then +! +! Case : atm=' X*' +! atom(2:2)=capital(atm(2:2)) + atom(2:2)=capital(atm(1:1)) else Isn't the line + atom(2:2)=capital(atm(1:1)) somewhat redundant? Should it be "atom(1:1)=..."? Paul M. Grant, PhD Principal, W2AGZ Technologies Visiting Scholar, Applied Physics, Stanford (2005-2008) EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com ? ? -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Sunday, February 15, 2009 9:45 AM To: PWSCF Forum Subject: Re: [Pw_forum] Atom 01 not found On Feb 15, 2009, at 6:49 , Paul M. Grant wrote > Atom O1 not found > should have been fixed here: http://www.democritos.it:8888/O-sesame/chngview?cn=6108 Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
