[SIESTA-L] problem in parallel compilation on ibm

Hi ! I am having problem in compiling parallel version of siesta on ibm power machine. I run : configure --enable-mpi and the script chooses mpxlf to be the compiler. Then the compilation stops at : mpxlf -c -g -I. -qfree=f90 -qsuffix=f=f90 Interfaces.f90 then the compilation stops with the

Re: [SIESTA-L] HCP lattice vectors

Emma, the suggestions done by Alexander on your problems seem very reasonable. I'd address some more points. 1. In the pseudopot generation, you use Co 3s2 3p6 3d7 i.e. for the Co2+ case, and the basis functions 3s(SZ) 3p(SZ) 3d(DZ) 4s(DZ) 4p(SZ) I wonder if you really need 3s, 3p as

Re: [SIESTA-L] HCP lattice vectors

Andrei Thanks for taking the time to respond to my email. I must apologise for a couple of typos in my email to you. First off, I meant to say that CoI2 crystallizes in P-3m1 (space group 164) rather than P3-m1. My coordinates should have read: Co0 0 0 I 1/3 2/3 0.25 I

Re: [SIESTA-L] Pseudopotentials for F

+-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED]

Re: [SIESTA-L] Pseudopotentials for F

Dear Prof. Andrei Postnikov: nbsp;nbsp; when I pg.sh the following Fluorine Pseudopotential with siesta-2.0, no vps or psf filenbsp;isnbsp;created and the errors are:nbsp;cp: stat 'VPSOUT' failed; cp:nbsp;'VPSFMT' failed.nbsp; Is there any methodnbsp;for solving it? Ren-Hui Zhenggt; On Sun, 5