[Pw_forum] From a friend at Zipcar

2011-12-15 Thread cane...@wfu.edu
4th Floor, Cambridge, MA 02141 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/d3ca0d07/attachment.htm

[Pw_forum] query on e-ph matrix element

2011-12-15 Thread Hua Bao
in matrix "dyn") actually used. > > P. > -- > Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > --

[Pw_forum] Re : how to construct supercell for an fcc crystal compound

2011-12-15 Thread mohnish pandey
- Mohnish Pandey BTech-Mtech, IIT Kanpur Senior Project Associate, Department of Chemical Engineering, IIT KANPUR, UP, INDIA - -- next part -- An HTML attachment

[Pw_forum] Hybrid functional for non-scf

2011-12-15 Thread Giuseppe Mattioli
Dear Ali You simply can't plot an accurate band structure. Please read the following file. It contains a bit of explanation... yourQE/examples/EXX_example/README HTH Giuseppe On Thursday 15 December 2011 13:29:54 ali ghafari wrote: > Dear QS users > > > Why Hybrid functionals don't implement in

[Pw_forum] Re : how to construct supercell for an fcc crystal compound

2011-12-15 Thread Giuseppe Mattioli
If you like Cartesian coordinates in Angstrom units, then xcrysden makes the job... You can read your pw.x unit-cell output file, replicate the cell, and obtain an xsf file of the supercell, which may be easily rewritten as .xyz HTH Giuseppe Mattioli On Thursday 15 December 2011 11:23:19 mohn

[Pw_forum] Re : how to construct supercell for an fcc crystal compound

2011-12-15 Thread Giovanni La Penna
In the past I used an utility of DL_POLY (a package widely used for simulations of empirical models of liquids, solids and partially ordered systems, membranes, liquid crystals, etc.): http://www.cse.scitech.ac.uk/ccg/software/DL_POLY/ The utility was genlat.f (hopefully still contained in the o

[Pw_forum] how to construct supercell for an fcc crystal compound

2011-12-15 Thread Arles V. Gil Rebaza
/4681 - Release Date: 12/14/11 > > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- ###-> Arles V. <-### -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/e5ab5499/attachment-0001.htm

[Pw_forum] how to construct supercell for an fcc crystal compound

2011-12-15 Thread Stefano Baroni
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[Pw_forum] Does QE support the old MPICH and gfortran?

2011-12-15 Thread GAO Zhe
update the mpi version and install ifort. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/edaca07c/attachment.htm

[Pw_forum] Hybrid functional pressure

2011-12-15 Thread Davide Ceresoli
Dear Sam, I hope I have implemented correctly the formula found in: Phys. Rev. B 73, 125120 (2006). As suggested by Stefano Baroni I test it by applying finite deformations to an fcc-silicon cell. I recall that it worked well for the diagonal components of the stress, although it converges ex

[Pw_forum] Re : how to construct supercell for an fcc crystal compound

2011-12-15 Thread Abdeslam Houari
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[Pw_forum] Does QE support the old MPICH and gfortran?

2011-12-15 Thread Paolo Giannozzi
On Dec 15, 2011, at 2:51 , GAO Zhe wrote: > During configure the QE package, both of v4.3.2 and v4.1.3, > it showed "Parallel environment not detected" > [...] > configure:3353: WARNING: parallel compiler mpif90 uses gfortran, > but serial compiler mpif90 was detected > configure:3355: WARNING:

[Pw_forum] Hybrid functional for non-scf

2011-12-15 Thread ali ghafari
forum/attachments/20111215/17ee1029/attachment.htm

[Pw_forum] how to construct supercell for an fcc crystal compound

2011-12-15 Thread Alex Shearer
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[Pw_forum] Application of LDA+U to Ce psp with zero 4f occupation

2011-12-15 Thread Matteo Cococcioni
00 0.143 > > ** ** > > ** ** > > ** ** > > ** ** > > ** ** > > *--- > Chan-Woo Lee, Ph.D.* > > * * > > *Department of Chemistry > University of Pennsylvania > 231 South 34th Street > Philadelphia, PA 19104-6323 > Phone: 1-215-898-3564 (Office) > *Email: leechanw at sas.upenn.edu / cwandtj at gmail.com > > ** ** > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Matteo Cococcioni Department of Chemical Engineering and Materials Science, University of Minnesota 421 Washington Av. SE Minneapolis, MN 55455 Tel. +1 612 624 9056Fax +1 612 626 7246 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/1e5611ae/attachment.htm

[Pw_forum] how to construct supercell for an fcc crystal compound

2011-12-15 Thread bamidele ibrahim
pound? ? Adetunji Bamidele Ibrahim Department of physics,University of Agriculture, Abeokuta, Ogun State,Nigeria. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20111215/4a22c064/attachment.htm