[Pw_forum] Atom 01 not found

[Paul M. Grant]

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:pw_forum-bounces at pwscf.org] 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:pw_forum-bounces at pwscf.org] 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


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