[Pw_forum] Atom 01 not found

[Axel Kohlmeyer]

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> 
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-- 
=======================================================================
Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
   Center for Molecular Modeling   --   University of Pennsylvania
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If you make something idiot-proof, the universe creates a better idiot.