Re: [SIESTA-L] Compilation :: Need Help

ok... e take a look into your arch.make and, i saw that you don´t specify the MPI_INCLUDE. I think that you might specify it as your mpi include dir. other thing is that , i can´t see the error that you are following, and, once i had problems when i try to use intel cluster mkl libs. please, if

Re: [SIESTA-L] HOMO

On Mon, 15 Jan 2007, navaratnarajah kuganathan wrote: | Dear Users, | | I would be thankful to you, how can i generate HOMO and LUMO orbitals for the C60-porphyrin complexes(nearly 600 atoms).Thanks in advance Dear Kugnathan: Calculate Wavefunctions using e.g. %block WaveFuncKPoints 0.

[SIESTA-L] HOMO

Dear Users, I would be thankful to you, how can i generate HOMO and LUMO orbitals for the C60-porphyrin complexes(nearly 600 atoms).Thanks in advance Sincerely Kugnathan - No need to miss a message. Get email on-the-go with Yahoo! Mail for

Re: [SIESTA-L] missing citation in SIESTA method article

Dear Nichols: I think the missing reference is: L. C. Balbas, J. L. Martins, and J. M. Soler, "Evaluation of exchange-correlation energy, potential and stress", Phys. Rev. B 64, 165110 (2001). It should point to the reference number [37] in the technical paper of Siesta. Hope

[SIESTA-L] No structural relaxation

Note: forwarded message attached. - Here’s a new way to find what you're looking for - Yahoo! Answers --- Begin Message --- hello siesta user, i am doing calculation on beta-Sn (tin), i.e. high pressure phase of tin. a=b=5.8197 Ang

Re: [SIESTA-L] Compilation :: Need Help

Hi, I attach an arch.make for the serial and parallel versions. Both of them use the intel compiler and cmkl. If you encounter any difficulties feel free to post them to the list. Regards, Eduardo arch.make-intel-opteron Description: Binary data arch.make-intel-opteron-parallel Description: B