[Pw_forum] Band structure calculations

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[Pw_forum] Bulk Modulus and Eigenvalue gap for Orthorhombic LaFeO3

.05859 ?? 0.000111067?? 5.406209313?? 0.76704 ?? 0.05694? -0.77752?? 7.660061950 ? ? Thanks Isaac Wiafe Boateng MPhil Student Theoretical and Computational Chemistry Lab KNUST, Kumasi - Ghana -- next part -- An HTML at

[Pw_forum] pw.x memory usage

Dear all, I am new to quantum calculations in periodic systems but I am surprised by the amount of memory my QE calculations require. I am currently working on a study case for transport properties: benzene dithiol between gold leads. Due to different surface states for the lead, I end up wit

[Pw_forum] spin orbit coupling

Aerospace and Mechanical Engineering The Ohio State University -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140707/4fe5d75e/attachment.html

[Pw_forum] pw.x memory usage

On Mon, 2014-07-07 at 15:27 +0100, Pierre-Andr? Cazade wrote: > This requires 97GB of RAM [...] it is normal that QE requires > such a vast amount of memory a 268-atom cell with some empty layers is not small. Consider that the latest QE version stores by default all wavefunctions in memory, sinc

[Pw_forum] Problem with espresso and cuda 6.0

Hi there I'm having trouble compiling espresso 5.0.2 with cuda 6.0 on a Centos 6.5 x86_64 machine. ( gcc 4.4.x ) I'm using 14.06 version of qe-gpu from here [ https://github.com/fspiga/QE-GPU/ ] . Strangely, it has no 'espresso-5.1' directory nor 'espresso-5.0_GPU-14.06.patch' . Is it ok ? I'

[Pw_forum] Fwd: visualization

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