[Pw_forum] How to generatie all kpoints for the case ibrav=0

2012-02-14 Thread Vo, Trinh (388C)
s there a way that I can obtain something similar? Thank you very much, Trinh Vo Computing group JPL/CalTech -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120214/52124b04/attachment.htm

[Pw_forum] Issues running PWscf with long path names

2012-02-14 Thread Wirawan Purwanto
College of William and Mary Physics Department Williamsburg, VA 23187 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120214/a4ea8f6c/attachment.htm

[Pw_forum] k-resolved DOS

2012-02-14 Thread Niharika Joshi
Thank you very much for your help. -Niharika Joshi (Project student, Indian Institute of Science Education and Research, Pune, Indian) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120214/d9a7fdb2

[Pw_forum] Orthorhombic structure of Gallium

2012-02-14 Thread Michael Mehl
It's base-centered orthorhombic, so that would be #9 http://cst-www.nrl.navy.mil/lattice/struk/a11.html Generally "A", "B", or "C" in the space group's International Symbol denotes a base-centered system, be it monoclinic or orthorhombic. On 02/14/2012 04:04 PM, Payam Norouzzadeh wrote: >

[Pw_forum] Orthorhombic structure of Gallium

2012-02-14 Thread Payam Norouzzadeh
**_ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/**mailman/listinfo/pw_forum<http://www.democritos.it/mailman/listinfo/pw_forum> >> > > > -- > > Mike Mehl > Naval Research Laborator

[Pw_forum] Bug in fhi2upf.x?

2012-02-14 Thread Henning Glawe
Moin, I converted some FHI LDA pseudopotentials to UPF using fhi2upf.x. The results from pw.x were quite strange when using these UPFs, so I dug a bit into the code. The FHI LDA pseudopotentials use the Perdew-Wang 92 LDA XC functional (which, as far as I remember, is the density XC part of the

[Pw_forum] mixture

2012-02-14 Thread Paolo Giannozzi
On Fri, 2012-02-10 at 19:10 +0100, mateusz dulski wrote: > I would ask if it is possible to calculate different crystal structure > when based on the crystalographical data we get two or more atoms in > one position i.e mixture position? you can use an average pseudo-potential (Virtual Crystal

[Pw_forum] Orthorhombic structure of Gallium

2012-02-14 Thread Payam Norouzzadeh
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[Pw_forum] Configure script problem

2012-02-14 Thread Federico Vadell
Im sorry, i was wrong. The mkl liraries were found, but it did not seem to find the LAPACK and FFTW libs. However I carried on with the compilation, ended without error, the only thing i noticed was the following line in the output of the configure script: checking for library containing

[Pw_forum] Configure script problem

2012-02-14 Thread Axel Kohlmeyer
On Tue, Feb 14, 2012 at 11:11 AM, Federico Vadell wrote: > ?Im sorry, i was wrong. The mkl liraries were found, but it did not seem to > find the LAPACK and FFTW libs. However I carried on with the compilation, > ended without error, the only thing i noticed was the following line in the > output

[Pw_forum] k-resolved DOS

2012-02-14 Thread Niharika Joshi
round. Can anyone explain this? Thanking in advance. -Niharika Joshi (Project student, Indian Institute of Science Education and Research, Pune, India) -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120214

[Pw_forum] Configure script problem

2012-02-14 Thread Federico Vadell
/pipermail/pw_forum/attachments/20120214/b377fe6d/attachment.htm

[Pw_forum] k-resolved DOS

2012-02-14 Thread Guido Fratesi
Dear Niharika, Il 02/14/2012 08:18 AM, Niharika Joshi ha scritto: > Hello, > I was trying out the example 08 (quantum espresso 4.3.2) where > k-resolved DOS for Ni is calculated. > I plotted the k-resolved DOS for Ni (d orbital) at just one k-point and > then the total DOS. > The DOS at one

[Pw_forum] Configure script problem

2012-02-14 Thread Axel Kohlmeyer
On Tue, Feb 14, 2012 at 9:59 AM, Federico Vadell wrote: > Dear all, > > I m having trouble with the configure script since it does not seem to find > the mkl libs. Im using espresso-PRACE and intel composer XE 2011 sp1. Ive > tried this line: > > ./configure? --enable-openmp --enable-cuda >