4th Floor, Cambridge, MA 02141
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in matrix "dyn") actually used.
>
> P.
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> Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
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Mohnish Pandey
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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
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
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
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update the mpi version and install ifort.
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GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
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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
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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:
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00 0.143
>
> ** **
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>
> ** **
>
> ** **
>
> ** **
>
> *---
> 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
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Matteo Cococcioni
Department of Chemical Engineering and Materials Science,
University of Minnesota
421 Washington Av. SE
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Tel. +1 612 624 9056Fax +1 612 626 7246
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pound?
?
Adetunji Bamidele Ibrahim
Department of physics,University of Agriculture,
Abeokuta, Ogun State,Nigeria.
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