[Pw_forum] Pseudo directory error

2012-12-30 Thread deepika goyal
; >>>>> Thanks and Regards >>>>> >>>>> -- >>>>> DeepikaResearch Scholar >>>>> Department of Physics >>>>> Indian Institute of Technology >>>>> Ropar, 140001 >>>>> Punjab >>>>> >>>>> >>>>> __**_ >>>>> Pw_forum mailing list >>>>> Pw_forum at pwscf.org >>>>> http://pwscf.org/mailman/**listinfo/pw_forum<http://pwscf.org/mailman/listinfo/pw_forum> >>>>> >>>>> >>>>> >>>>> >>>>> -- >>>>> DeepikaResearch Scholar >>>>> Department of Physics >>>>> Indian Institute of Technology >>>>> Ropar, 140001 >>>>> Punjab >>>>> >>>>> >>>> ___ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://pwscf.org/mailman/listinfo/pw_forum >>>> >>> >>> >>> >>> -- >>> Thanks and Regards >>> Bramha Prasad Pandey >>> Indian School of Mines(ISM) >>> Dhanbad, INDIA. >>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Deepika >> Research Scholar >> Department of Physics >> Indian Institute of Technology >> Ropar, 140001 >> Punjab >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Deepika Research Scholar Department of Physics Indian Institute of Technology Ropar, 140001 Punjab -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/105ed698/attachment.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread Bramha Pandey
Regards >>>> >>>> -- >>>> DeepikaResearch Scholar >>>> Department of Physics >>>> Indian Institute of Technology >>>> Ropar, 140001 >>>> Punjab >>>> >>>> >>>> __**_ >>>> Pw_forum mailing list >>>> Pw_forum at pwscf.org >>>> http://pwscf.org/mailman/**listinfo/pw_forum<http://pwscf.org/mailman/listinfo/pw_forum> >>>> >>>> >>>> >>>> >>>> -- >>>> DeepikaResearch Scholar >>>> Department of Physics >>>> Indian Institute of Technology >>>> Ropar, 140001 >>>> Punjab >>>> >>>> >>> ___ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> >> >> >> >> -- >> Thanks and Regards >> Bramha Prasad Pandey >> Indian School of Mines(ISM) >> Dhanbad, INDIA. >> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Deepika > Research Scholar > Department of Physics > Indian Institute of Technology > Ropar, 140001 > Punjab > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/7a6fbc6f/attachment-0001.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread deepika goyal
gt;> Department of Physics >>> Indian Institute of Technology >>> Ropar, 140001 >>> Punjab >>> >>> >>> __**_ >>> Pw_forum mailing list >>> Pw_forum at pwscf.org >>> http://pwscf.org/mailman/**listinfo/pw_forum<http://pwscf.org/mailman/listinfo/pw_forum> >>> >>> >>> >>> >>> -- >>> DeepikaResearch Scholar >>> Department of Physics >>> Indian Institute of Technology >>> Ropar, 140001 >>> Punjab >>> >>> >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Thanks and Regards > Bramha Prasad Pandey > Indian School of Mines(ISM) > Dhanbad, INDIA. > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Deepika Research Scholar Department of Physics Indian Institute of Technology Ropar, 140001 Punjab -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/bf696a73/attachment.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread Bramha Pandey
>> Indian Institute of Technology >> Ropar, 140001 >> Punjab >> >> >> __**_ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/**listinfo/pw_forum<http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> >> >> -- >> DeepikaResearch Scholar >> Department of Physics >> Indian Institute of Technology >> Ropar, 140001 >> Punjab >> >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/136d293a/attachment.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread Bramha Pandey
___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > -- > Deepika > Research Scholar > Department of Physics > Indian Institute of Technology > Ropar, 140001 > Punjab > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/8d4cfdce/attachment-0001.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread deepika goyal
/pwscf.org/mailman/listinfo/pw_forum > -- Deepika Research Scholar Department of Physics Indian Institute of Technology Ropar, 140001 Punjab -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/ec63ba63/attachment.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread Bramha Pandey
/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/f5a69ee8/attachment.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread deepika goyal
Thanks and Regards -- Deepika Research Scholar Department of Physics Indian Institute of Technology Ropar, 140001 Punjab -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/e1fcd002/attachment.html

[Pw_forum] FW: Error in routine cdiaghg (81): S matrix not positive definite

2012-12-30 Thread Bramha Pandey
(81): > S matrix not positive definite > > > %% > > stopping ... > > > I have searched the forum but not found any solution to the problem. Does > anyone know what is wrong in the input > that gives me this error? > Thanks > Vijaya > > UNM > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Thanks and Regards Bramha Prasad Pandey Indian School of Mines(ISM) Dhanbad, INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121230/cd383db4/attachment.html

[Pw_forum] Pseudo directory error

2012-12-30 Thread Ari P Seitsonen
Dear Branha Pandey, Axel managed to write the same things that I was planning to state as well - I know that one can download it without paying any money, but one has to accept the license agreements, and most scientists do not fulfill them. I'm also taking this as an academic

[Pw_forum] Pseudo directory error

2012-12-30 Thread Axel Kohlmeyer
On Sun, Dec 30, 2012 at 7:09 PM, Bramha Pandey wrote: > Dear Ari, > you can downloaded ifortron for non-commercial purposes without any > restriction with license agreement. this is wrong on two counts: a) academic use is *not* non-commercial use. intel is *very* clear about it. you just

[Pw_forum] Pseudo directory error

2012-12-30 Thread Ari P Seitsonen
Dear Deepika, Newer versions of 'gfortran' should also work I believe. The license agreements of the Intel compiler are quite restrictive - well I guess most of the people either do not know or actively ignore them. #> gfortran -v shows you which version you have installed on your

[Pw_forum] Pseudo directory error

2012-12-30 Thread Ari P Seitsonen
Dear Deepika, Like you see, the directory is already wrong at this stage: # ? pseudo directory: ? ? ?/pseudo It should be what you defined in the file 'environment_variables', PSEUDO_DIR=/home/bramha/espresso/pseudo Are you sure that you source (= the ". environment_variable" line in

[Pw_forum] Pseudo directory error

2012-12-30 Thread Ari P Seitsonen
Dear Deepika, Clearly the variable 'pseudo_dir' in your input is errorneuous, probably there is a problem with an environmental variable that you use but it is not defined? Otherwise it would be more useful to provide more information about what you did, your script/input files; but

[Pw_forum] what is the relevance between the Kohn-Sham Orbital isosurface and real molecular orbitals?

2012-12-30 Thread Yavar Taghipour Azar
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[Pw_forum] what is the relevance between the Kohn-Sham Orbital isosurface and real molecular orbitals?

2012-12-30 Thread Ari P Seitsonen
Dear Yavar Taghipour Azar, From what I know, only the energy eigenvalue HOMO should have a physical meaning - the ionisation energy - but also it would naturally require the usage of the exact exchange-correlation functional. All the rest relies on the empirism, that they seem to

[Pw_forum] Help with Building and Installing Quantum Espresso

2012-12-30 Thread Filippo Spiga
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[Pw_forum] Help with Building and Installing Quantum Espresso

2012-12-30 Thread Jean Martel
er > email on this one) > > Cheers, > Filippo > > -- > Mr. Filippo SPIGA, M.Sc. > http://filippospiga.me ~ skype: filippo.spiga > > ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert > > > ___ > 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/20121230/890852d7/attachment.html