[SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)

ing on 2 nodes in parallel I also attach the fdf file and the full output with an error. Do you have an idea what is wrong? Sincerely, Karen Fidanyan PhD student Max Planck Institute for the Structure and

Re: [SIESTA-L] Compiling and running Siesta with openMPI-2.0.2, gfortran-6.3.0 (Debian 9)

orithm? I.e. try them all and see which ones works, and which doesn't, then report back. Den ons. 30. jun. 2021 kl. 11.16 skrev Karen Fidanyan mailto:karen.fidan...@mpsd.mpg.de>>: Dear Nick, thanks for helping! I redid it with -Og flag. The input, *.psf and the

[SIESTA-L] Atomic coordinates affect the auxiliary supercell

riodic boundary conditions are always assumed/". Could you please explain this and maybe point to literature or to the relevant pieces of the code? Many thanks, Karen Fidanyan PhD student Max Planck Institute for the Structure and Dynamics of Matter Hamburg, Germany -- SIESTA is supp

[SIESTA-L] Running TranSIESTA for geometry relaxation

something unreasonable (see siesta.out in the attachment). It happens even though I constrain the electrode and 2 crystal layers directly adjacent to the electrode. Do you know how to interpret it and what is the trick to make TranSIESTA work with moving atoms? Many thanks, Karen Fidanyan PhD

Re: [SIESTA-L] Running TranSIESTA for geometry relaxation

ot;ramp" is not okay, what would be the right way to define a Poisson solution for Nc=1 with vacuum on the other side of the cell? It is unclear from the manual how one can produce a file for TS.Poisson option. Thank you! Sincerely, Karen Fidanyan PhD student Max Planck Institute for the

[SIESTA-L] forcesToMaster: Etot or free energy?

erstanding, that a client code receives an energy and forces that are inconsistent to each other, and the energy is somewhat ill-defined. Do you know why such choice was made? Is there any problem with sending the free energy? Many thanks, Karen Fidanyan PhD student Max Planck Institute for the Str

Re: [SIESTA-L] forcesToMaster: Etot or free energy?

ot in some cases, so, introducing a flag in Siesta would be a compromise and backward-compatible solution. Say, Master.EnergyKind. I can create an issue on Gitlab to discuss it further. Best regards, Karen Fidanyan PhD student Max Planck Institute for the Structure and Dynamics of Matter Hambur