Re: [SIESTA-L] Command for k-averaged transmission

If you compile TBtrans with NetCDF support, k-point averaged transmission will be automatically generated at the end of a run. Arthur > On 22 Feb 2017, at 12:34, Ankita Joshi wrote: > > Hello SIESTA users, > > I am using SIESTA 4.1 beta-2 and want to get

Re: [SIESTA-L] Problem on siesta running on cluster

A suggestion here: transiesta usually starts with a standard siesta run, if you’re not restarting from a .TSDE file for instance - this may explain the speedup you get. arthur > On 29 Aug 2016, at 15:52, Yangchuan Li wrote: > > Hi Nick, > > Thank you for your

[SIESTA-L] Mixing of the Hamiltonian

Dear all, I’ve been testing MixHamiltonian vs. the more traditional mixing of the density matrix, and so far I’m seeing a much faster convergence for many different test cases. However, I’m having a hard time understanding why this is happening. Is there a rationale for that? thanks,

Re: [SIESTA-L] vander wall potential

Hi Amrish, In the trunk version (available on Launchpad), there’s a new utility which takes care of that, it’s called fdf2grimme. Use your fdf file as an argument and it’ll print out the lines you need to have in your input file, according to the species you have. Just in case, double check

Re: [SIESTA-L] Parallel compile and run

Hi Mahmood, Another possibility, if you are managing that rocks cluster, would be to propagate packages installed on the head node to the slave nodes. Basically you’d have to edit a new xml config file, and build a new rocks distro. See eg.

Re: [SIESTA-L] Parallel siesta using openmpi 1.10.3

Hi Nick, Thanks for the feedback. Responses below: > On 06 Jul 2016, at 15:30, Nick Papior <nickpap...@gmail.com> wrote: > > Hi Arthur, > > 2016-07-06 15:13 GMT+02:00 Arthur France-Lanord <arthur.flan...@gmail.com > <mailto:arthur.flan...@gmail.com>>: >

[SIESTA-L] Parallel siesta using openmpi 1.10.3

Dear all, I’ve recently compiled a parallel version of siesta 4.0b-485 using openmpi 1.10.3, and I’m seeing horrible parallel performances. I was previously building siesta with openmpi 1.6.x (on another box though) and clearly didn’t get the same behaviour. For instance, when running

Re: [SIESTA-L] Parallel compile and run

There’s an appendix (16) on parallel siesta in the documentation (page 131 in doc v.492), which explains many things including compilation, and additional libraries required. Arthur > On 24 Jun 2016, at 15:04, Mahmood Naderan wrote: > > OK. It seems that it uses the

Re: [SIESTA-L] vim syntax highlighting

t; > JJ > > Le 14/04/16 13:05, Jean-Joseph Adjizian a écrit : >> Hi Arthur, >> >> Thanks for the tip. It works just fine now. >> >> Jean-Joseph >> >> Le 14/04/16 12:50, Arthur France-Lanord a écrit : >>> you can just add “syn case ignore”. >>> >>> >>> >>>> On 14 Apr 2016, at 11:37, Jean-Joseph Adjizian >>>> <jean.adjiz...@uclouvain.be> wrote: >>>> >>>> >>> . >>> >> >> . >> > >

Re: [SIESTA-L] vim syntax highlighting

Hi Jean-Joseph, Thanks. Actually I’m close to finishing a vim syntax file which should encompass all (tran)siesta keywords, and where dashes, underscores, and dots are ignored (inside the so-called data labels). To bypass case sensitivity, you can just add “syn case ignore”. cheers! Arthur

[SIESTA-L] vim syntax highlighting

Dear Siesta users, Any chance someone has already edited (and is willing to share) a vim syntax file for fdf-style script? If not, I’ll probably write one and share it here. Arthur