[SIESTA-L] Restart without scf loop

2017-07-24 Por tôpico Nicolas Duchêne
Hi all, I was wondering if there was a way to restart a “calculation” without actually entering the scf convergence loop. For example, I have a converged calculation, and would like to get the charge density, voronoi population analysis, and the COOP/COHP information. Since I hadn’t put these

Re: [SIESTA-L] Help for arch.make n libraries for Siesta installation

2017-07-24 Por tôpico Nick Papior
The minimal siesta installation in serial requires these libraries: BLAS and LAPACK. The minimal siesta installation in parallel requires these libraries: BLAS and LAPACK and ScaLAPACK. Please ensure that all libraries are present when compiling your desired version. 2017-07-23 2:05