[Pw_forum] charge density in o2 molecule

On Nov 19, 2010, at 16:54 , farid taherkhani wrote: > I do not know what is the content of "o2 charge" file? > what are the variables ? As a matter of fact in "o2charge" > file there are many numbers by 5 columns any many rows. > I want to find the position of maximum charge density in > o2 mol

[Pw_forum] Problem running pw4gww.x

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[Pw_forum] bulk modulus in orthorhombic structure

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[Pw_forum] Reference of PWCOND

> Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Hui Wang School of physics, Fudan University, Shanghai, China -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101119/0e05583c/attachment.htm

[Pw_forum] Reference of PWCOND

Dear PWSCF users and developers. I want to know the reference (article) of PWCOND, because I'm interested to how to calculate conductivity by plane wave method. There are papers on calculation of conductivity like surface Green function method + abinitio method, but many of them are based on

[Pw_forum] cppp.x ---- IONS not found in data-file.xml

On Nov 19, 2010, at 1:56 , Riping WANG wrote: > from cppp : error # 1 > IONS not found in data-file.xml > My system is Thinkpad-X200 with Ubuntu 64bit system PC. you didn't specify the most important thing: code version. Anyway: thanks to Giovanni's remark, I noticed that i

[Pw_forum] Error in phonon calculation and during tests also?

On Fri, 19 Nov 2010 05:19:49 +0100, sonu kumar <1009ukumar at gmail.com> wrote: > Additionally: > > i tried with both espresso-4.2.1 and espresso-4.2. but getting > same error with phonon and test calculations. > About one year ago I met a very similar problem with the sun compiler. After a l

[Pw_forum] MPI_Bcast error from cp.x

Thank you very much, Paolo. I appreciate this. I will write to the sys admins on CINECA and ask for an upgrade to 4.2. Grazie ancora. o. On Thu, Nov 18, 2010 at 5:30 PM, Paolo Giannozzi wrote: > Omololu Akin-Ojo wrote: > >> The attachment is a test case -- running it on 4 processors produced t

[Pw_forum] charge density in o2 molecule

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[Pw_forum] Error in phonon calculation

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[Pw_forum] cppp.x ---- IONS not found in data-file.xml

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[Pw_forum] cppp.x ---- IONS not found in data-file.xml

If you use an older version of cppp.x (4.1.x) most of the analysis is performed correctly on data produced by versions 4.2.y. Giovanni Giovanni La Penna - National research council (Cnr) Institute for chemistry of organo-m

[Pw_forum] Error in phonon calculation and during tests also?

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[Pw_forum] Error in phonon calculation and during tests also?

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[Pw_forum] Error in phonon calculation and during tests also?

On Nov 19, 2010, at 5:09 , sonu kumar wrote > I am using latest intel fortran compiler (ifort-2011.0.084). > > I am at fix because of this error. Need Help. did you pay real money for your compiler? complain with Intel. If not, try a different compiler (or a different version of the same compile