[Pw_forum] question about pseudopotential generation by ld1.x

Dear All, I am trying to generate a pseudopotential by ld1.x code in espresso. I have two questions about this process. First, in a example to generate Pt pseudopotential in atomic_doc, the configuration of pseudo is specified as following 7 5D 3 2 4.00 0.00 2.10 2.40 1.50 5D 3 2 0.00

[Pw_forum] OpenMPI / QE INSTALLATION ISSUES

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[Pw_forum] Band Structure of Graphite

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[Pw_forum] Additional informations about XSpectra - Peaks at negative energies?

Thanks to Matteo Calandra for his answers. Regarding the Fermi level, I have now an additional question based on an example we are dealing with. With a preliminar run of XSpectra I see a Fermi energy of -0.259, so I use this value for ef_r in following calculations. If I include negative energies

[Pw_forum] epitaxial thin file, dofree, and target pressure

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[Pw_forum] OpenMPI / QE INSTALLATION ISSUES

Hi, I am in the process of installing Quantum espresso but, am experiencing issues compiling my OpenMPI. I get the error "configure: error: could not run a simple Fortran 77 program. Aborting." Am using gcc-4.2.2 and OpenMPI-1.4.2 on CentOS-5.4. The configure instruction isssued appears as below:

[Pw_forum] Band Structure of Graphite

;david", > / > ATOMIC_SPECIES > C 12.0107 C.pbe-rrkjus.UPF > ATOMIC_POSITIONS {angstrom} > C0.0 0.0 0.0 > C0.0 1.419079061 0.0 > C0.0 0.0 3.151220498 > C1.228958518 0.709539531 3.151220498 > K_POINTS {automatic} > 10 10 5 1 1 1 > > Many Thanks > Masoud Nahali > SUT > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- Phillip W. Otieno Nyawere, International Center for Theoretical Physics, ICTP, Strada Costriera, 11 - 34014, Galileo Guest House, Trieste, Italy. Tel +393382213805 pnyawere at gmail.com, potieno at kabarak.ac.ke The battle belongs to the Lord. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/013846dc/attachment.htm

[Pw_forum] Graphene Structural Relaxation

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[Pw_forum] Graphene Structural Relaxation

I would not use mp smearing with a zero dos(Ef) metal like graphene... m-v or even gaussian should give more reliable results. the reason is that m-p smearing is not positive definite leading to spurious negative densities if the k-point sampling is not good enough ... whichi, I guess, will

[Pw_forum] 回复： Intel MPI

Paolo, I have been using Intel MPI these years, from its 2.x, 3.1 to 3.2 now. I use it with two job schedulers, torque and lsf, on two clusters of course. At least, there are no big problems. I had ever tried to switch to openmpi, but found it was slower than Intel MPI at that time (about 3

[Pw_forum] Intel MPI

- Joaqu?n Andr?s Peralta Camposano http://zeth.ciencias.uchile.cl/~jperalta In a world without frontiers, who needs Gates and Win. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100819/742ae77c/attachment-0001.htm