[SIESTA-L] TBtrans netcdf

Dear all, I am  trying to install TBtrans with NETCDF dependencies using the latest version 4.1-b3. The libraries i am using are intelmpi/2017.3.196/64  and mkl/lp64/11.2.4.223. Any installation (Siesta, transiesta) with these libraries work just fine without netcdf. It is only when I add

Re: [SIESTA-L] Pseudopotential & block PAO.Basis of W (LDA and GGA)

Dear Koussai, We have one tested at: http://www.sciencedirect.com/science/article/pii/S0927025614007940# A zip file with a few pseudos can be downloaded free of charge at: http://www.sciencedirect.com/science/article/pii/S2352340914000353 Look for "supplementary files" on that second

Re: [SIESTA-L] Unexpectedly Large Cell Volumes

Hi, On 14 Dec 2017 10:04 p.m., "Patrick Avery" wrote: Hi there, I'm relatively new to SIESTA, and I'm trying to use it to relax some randomly generated molecular crystals. I'm using the z-matrix specification to fix distances, angles, and dihedrals within a molecule. The