[Pw_forum] the keyword in the pw.x

archygu wrote: > nbnd: acturally I do not know how to use this parameter if you don't know what the number of Kohn-Sham states is, you shouldn't start a calculation > nosym nosym is for special purposes only. Beginners shouldn't do anything special, just normal things. > nraise: how can we d

[Pw_forum] EXX on 1D supercells fail

Madan Mithra. L. M wrote: > calculation including EXX (PBE0) fails on 1D supercell. > However, the same job ran without dumping the core with pwscf 4.1.3. the treatment of the singularity for q->0 of the exchange potential is tricky for 1D systems. It was changed in the last version to a suppose

[Pw_forum] [SOLVED ?] Re: weird phonon frequencies for 3X 3X 1 KPOINTS

f.org> > http://www.democritos.it/mailman/listinfo/pw_forum > > > > > -- > > Mehmet Topsakal (Ph.D. Student) > UNAM-Institute of Materials Science and Nanotechnology. > Bilkent University. 06800 Bilkent, Ankara/T?rkiye > Tel: 0090 312 290 3527 ; Fax: 0090

[Pw_forum] Calculating g-tensor using gipaw

Dublin >> *=*=*=*=*=*=*=*=*=*=*=*=*=*=* >> >> > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- =*=*=*=*=*=*=*=*=*=*=*=*=*=*=*=* Aurab D. Chakrabarty Postgraduate Student (Research) Room 2.22 The Lloyd Institute School of Physics Trinity College Dublin Dublin 2 Ireland Telephone: +353-1-896-8453 *=*=*=*=*=*=*=*=*=*=*=*=*=*=* -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101001/3167f285/attachment.htm

[Pw_forum] parallel version

HI Sir I am using QE 4.2 version. I have used 8 processors and 4 pools in my parallel caclulation the SCF run executed succesfully but the phonon calculation break. the input file for my calculation are : &control calculation='scf' restart_mode='from_scratch', tstress = .true. t

[Pw_forum] Problem running EXX_example

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[Pw_forum] Problem running EXX_example

On Oct 1, 2010, at 14:58 , Raji Abdulrafiu wrote: > Cannot match namelist object name nqx1 you need to recompile with DFLAGS=-DEXX ... P. --- Paolo Giannozzi, Dept of Chemistry&Physics, Univ. Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222

[Pw_forum] Bilayer graphene with an electric field applied

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[Pw_forum] Question regarding the charge density

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[Pw_forum] how to choose bds in PWCOND?

Dear All, I am confused about choosing bds parameter in the transmission calculation of PWCOND. My question is about example on Smogunov's website Monatomic Ni wire with a spin reversal, which can be accessed at http://people.sissa.it/~smogunov/ The manual says- right boundary of the scatt. reg

[Pw_forum] Potentials between two charged particles

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[Pw_forum] parallel machine

mayank gupta wrote: > I am facing problem during phonon calculation in parallel machine for > silver oxide, while the same calculation with same parameters has been > successfully executed in single PC. if you are absolutely sure that the same calculations, with the same parameters, works in seri