[Pw_forum] MPI work via LSF

fig.log attached. Thanks! Charles Chen -- next part -- An embedded and charset-unspecified text was scrubbed... Name: sinmr.in Url: http://www.democritos.it/pipermail/pw_forum/attachments/20080401/1cecc16b/attachment.txt

[Pw_forum] something was not well in the outfile of elph calculation

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[Pw_forum] atomic nanocluster band calculation

n Department of Electronics , Peking University , Bejing, 100871 lanhaiping at gmail.com, hplan at pku.edu.cn -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080401/c092ff2d/attachment.htm

[Pw_forum] from projwfc : error # 90 (fwd)

Guys, about two weeks ago we discussed an error message related to projwfc, namely "from projwfc : error #90". It turned out that it was due to the use of the xlf compiler. More details ca be found below. Just in case anybody else would be wondering on this error message on some

[Pw_forum] pain with bands.x

would be helpful. Thanks in advance, sreekar guddeti -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080401/4f364781/attachment.htm

[Pw_forum] Exceptionally large charge density cut-off

Thanks Paolo. Does that mean one should not use USPP for phonon calcs at all? I guess it varies from case to case. I have seen people using USPP for phonon calculations though. For example, Dal Carso and Gironcoli, PRB 62, 273 (2000) has calculated phonons in Fe and Ni with USPP. Bungaro, Rabe and

[Pw_forum] pain with bands.x

sreekar guddeti wrote: > To create bands.dat so as to use for plotting bands i ran > ./bands.x < ni_bands.in > ni_bands.out at the command prompt . > The error message is > > STOP 2 > > could anyone help me out... if you do not know how to find the true error message issued by the code: no,

[Pw_forum] Error in vc-relax

Ezad Shojaee wrote: > from checkallsym : error # 5 > not orthogonal operation see the User Guide, Troubleshooting section, point 1.30 of the wiki version Paolo -- Paolo Giannozzi, Democritos and University of Udine, Italy

[Pw_forum] atomic nanocluster band calculation

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[Pw_forum] Exceptionally large charge density cut-off

Subhradip Ghosh wrote: > [..] I find that phonon frequencies at Gamma and [1/2 1/2 1/2] points > do not converge even after a large charge density cut-off although with > respect to k-mesh size and kinetic energy cut-off, > the convergence was achieved with reaonable values of these parameters.

[Pw_forum] Error in vc-relax

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