Re: [SIESTA-L] psf of Boron

There are some already available on the website for LDA and GGA. http://departments.icmab.es/leem/siesta/Databases/Pseudopotentials/periodictable-intro.html And if you dont want to use these ones, you can generate one using the ATOM program. Cheers, Jean-Jo Dr Jean-Joseph Adjizian

Re: [SIESTA-L] Problem using gnubands

Hi, have you opened your arch.make file? I think what Nick Papior is saying is to change your Fortran compiler. Instead of using f95 you should use gfortran. And surprisingly, if you do a search in your arch.make file there is only one match for f95. Maybe if you change it to gfortran?

[SIESTA-L] Siesta-pexsi

nux.a(interface.o): In function `ReadDistSparseMatrixFormattedHeadInterface':" I imagine I dont call the pexsi library correctly. Could anyone help me please? Has anyone managed to install siesta-pexsi correctly? Thank you in advance, Jean-Jo -- Dr Jean-Joseph Adjizian jean.adjiz...@uc

Re: [SIESTA-L] vim syntax highlighting

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: .

[SIESTA-L] Getting Current in Transiesta 4.1

Hello everyone, I have a quick (and maybe silly question) about extracting the value of the current at a finite bias in the new version of Tbtrans. In the previous version, it was quite straightforward as it was printed out in the output file. It seems that is not the case anymore, unless

Re: [SIESTA-L] Getting Current in Transiesta 4.1

calculate the current easily by numeric integration and the fermi-functions. Again, I would highly advice to enable NetCDF-4 for complete feature set. 2016-09-21 16:17 GMT+02:00 Jean-Joseph Adjizian <jean.adjiz...@uclouvain.be <mailto:jean.adjiz...@uclouvain.be>>: Hello everyon

Re: [SIESTA-L] << compiling siesta-4.1-b1 with NetCDF >>

Hello, Sorry, but it seems that I keep struggling with tbtrans installation. I have installed netcdf.4.4.1 and netcdf-fortran. I have used the arch.make given in the previous email. I compile transiesta with no problem but when I compile tbtrans I get the following error when it tries to

Re: [SIESTA-L] Installation of NetCDF with CDF4 support (also installation of HDF5 and zlib)

Hello Nick, I should report and say thank you very much for this. After slightly modifying the script for my configuration, I can say that it is all working well. Sorry for all the emails. Still not sure what was wrong on my side but that's a different issue ;) Again thank you very much and I

[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] TBtrans netcdf

llxmpi is an OpenMPI variant which means you need to use -lmkl_blacs_openmpi_lp64 instead. Lastly, the errors you see are probably because you haven't done a make clean? 2017-12-15 15:57 GMT+01:00 Jean-Joseph Adjizian <jean.adjiz...@uclouvain.be <mailto:jean.adjiz...@uclouvain.be>>: D