Re: [SIESTA-L] mpi run issue with 4.0.2

Hi, I see you've made some progress. May be the problem's size is too small, have you tried other inputs ? Cheers, Roberto On 07/22/2018 12:53 PM, Mahmood Naderan wrote: Hi When I run the latest version 4.0.2 (mpi version) I see that not all processor numbers I specified are utilized. Sounds odd

Re: [SIESTA-L] Electrical Dipole Moment

Dear Mohammad It uses no partitioning method. It only prints the dipole components in the directions along which the system is not connected (3 for a molecule, 2 directions perpendicular to a tube/chain/wire, 1 dimension perpendicular to a slab and none for a bulk system). Such components are calc