[Pw_forum] energy of 33CNT

2008-01-09 Thread Nicholas E. Singh-Miller
Dear Zhu Xi, I have not run your input file, but assuming that it is correct and this 0.625eV is what you read directly from the output, this Fermi energy should also be correct. If you are interested in the work function of the (3,3)CNT you will have to obtain the difference between a vacuum

[Pw_forum] CuO, LDA+U, Pseudopots, again

2008-01-09 Thread Paul M. Grant
cs, Stanford University EPRI Science Fellow (Retired) IBM Research Staff Member Emeritus w2agz at pacbell.net http://www.w2agz.com -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080109/1ca8de8a/attachment-0001.htm

[Pw_forum] compilation problem

2008-01-09 Thread Rudra Banerjee
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[Pw_forum] compilation problem

2008-01-09 Thread Axel Kohlmeyer
On Wed, 9 Jan 2008, Rudra Banerjee wrote: RB> when i am trying to install the 3.2.3 version in parallel mode,its shwing error: espresso-3.2.3/bin/pw.x not existent or not executable RB> the problem is over if i chmod the source file i.e. PW/pw.x to 777but what i am wondering is it was not a