[Pw_forum] Total Energy doesn't converge upon increase in Ecutwfc

2013-03-06 Thread Ali KACHMAR
_ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/a882a394/attachment.html

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread Paolo Giannozzi
On Wednesday 06 March 2013 06:48, Nisha Agrawal wrote: > [eval_infix.c] A parsing error occurred > helper string: > - > error code: > Error: missing operand > Kindly help to resolve this issue. please help to resolve this issue: - verify if you have any strange character (MS-DOS and the like)

[Pw_forum] question

2013-03-06 Thread Banafshe Noori
Dear QE developers, I have question about how calculate Gibbs freeenergy? and Entropy? in quantum espresso? please guid me thanks alot. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/efc4cc2b

[Pw_forum] Logarithmic derivative and US pseudopotentials

2013-03-06 Thread Yves Ferro
thanks for your answers, Best regards, ___ Yves Ferro Aix-Marseille Universit? France yves.ferro at univ-amu.fr ___ -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attac

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread Nisha Agrawal
iling list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum > > > > > -- > Regards, > MOHNISH, > - > Mohnish Pandey, > PhD Student, > Center for Atomic Scale Materials Design, > Department of Physics, > Technical University of Denmark > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- A non-text attachment was scrubbed... Name: only-BN.in Type: application/octet-stream Size: 883 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130306/1f500f75/attachment.obj

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread Nisha Agrawal
Hi Prasenjit.. Thanks . I have been checked but its not the issues. "Apologizing does not mean that you are wrong and the other one is right... It simply means that you value the relationship much more than your ego.." On Wed, Mar 6, 2013 at 1:29 PM, Prasenjit Ghosh wrote: > Dear Nisha, >

[Pw_forum] Still Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread Nisha Agrawal
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[Pw_forum] is it orthorhombic or triclinic?

2013-03-06 Thread Krishna chaitanya
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[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread Prasenjit Ghosh
;> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Regards, > MOHNISH, > - > Mohnish Pandey, > PhD Student, > Center for Atomic Scale Materials Design, > Department of Physics, > Technical University of Denmark > - > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- PRASENJIT GHOSH, IISER Pune, First floor, Central Tower, Sai Trinity Building Garware Circle, Sutarwadi, Pashan Pune, Maharashtra 411021, India Phone: +91 (20) 2590 8203 Fax: +91 (20) 2589 9790 -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/36f73066/attachment.html

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread Nisha Agrawal
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[Pw_forum] Total Energy doesn't converge upon increase in Ecutwfc

2013-03-06 Thread Han Chueh
ain between 100 and 200 Ry but again dropped down rapidly after that. Sincerely, Han Chueh -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/cdf717c1/attachment.html -- next part -- A non-t

[Pw_forum] minor bug in adaptive_thr

2013-03-06 Thread guido petretto
> Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/8b8c503b/attachment.html

[Pw_forum] Error in Execution while linked with Intel MKL - 11.0 64-bit : QE-5.0.2

2013-03-06 Thread mohnish pandey
um > -- Regards, MOHNISH, ----- Mohnish Pandey, PhD Student, Center for Atomic Scale Materials Design, Department of Physics, Technical University of Denmark - -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130306/ec708290/attachment.html

[Pw_forum] Wave function files

2013-03-06 Thread Vo, Trinh (388C)
Dear PwSCF Users, I am sorry that I have one more question. Since the job I am running is for a very large metallic system, and I only run a scf calculation. The problem I have is that my job is constrained by the time limit (I use shared computing resource, which has 12 cores/node). When the ti