Re: [SIESTA-L] How do you construct initial coordinates?

I have a Fortran program that translates between a few periodic formats I use (mainly SIESTA input and output, CASTEP input and output and VASP POSCAR). As Bartek mentioned, gdis can be used to manipulate fdf files. You can also "cut and paste" a molecule (for example from an xyz file) into a pe

[SIESTA-L] Post-Doc position in Lyons: theoretical heterogeneous catalysis

[Sorry if you already got this email.] One Post-doc position, starting as soon as possible, is available in the field of Theoretical Chemistry at the Laboratory of Chemistry, Ecole Normale Supérieure de Lyon, France. Net salary between 2100-2300/month depending on experience. Position is for 18

Re: [SIESTA-L] How do you construct initial coordinates?

On Mon, 2011-01-17 at 14:21 +0100, Mike Turchenkov wrote: > Hello, let's share our methods of constructing initial coordinates for > SIESTA. > > There is a lot of atomic structure apps under linux, but I didn't find > anything better than use *.car format and then copy/paste its content > into inp

Re: [SIESTA-L] How to start trial run?

Thanks, Bartek! So trial SIESTA run doesn't seem to be the best way to produce initial coordinates file.

[SIESTA-L] How do you construct initial coordinates?

Hello, let's share our methods of constructing initial coordinates for SIESTA. There is a lot of atomic structure apps under linux, but I didn't find anything better than use *.car format and then copy/paste its content into input.fdf with following manual edit. It is not very comfort, especially

Re: [SIESTA-L] band structure

Thank you very much. Magda 2011/1/17 Barraza-Lopez,Salvador > Hi Magda, > > For a given k-point, the bands file will have spin up and spin down > entries if the run was spin-polarized. To see where the spin down entries > start, look for a sudden jump in the eigenvalues (ie, from large positi

Re: [SIESTA-L] band structure

Hi Magda, For a given k-point, the bands file will have spin up and spin down entries if the run was spin-polarized. To see where the spin down entries start, look for a sudden jump in the eigenvalues (ie, from large positive values back to negative ones) right at the middle of the dataset for

[SIESTA-L] band structure

I have performed Spin Polarized calculations. I would like to know how can I turn on spin down calculations in the file *.bands Thanks in advance Magda

Re: [SIESTA-L] BSSE corrections

Hi Everyone, Thank you for your quick responses. @ Alaxander: >Does this work use SIESTA??? I thought that non-local XC functionals are not implemented in >SIESTA and the van der Waals interactions are added a posteriori as a force-field correction. >(i.e. the basis set has no relevance to vdW at

Re: [SIESTA-L] BSSE corrections

These are different, but related. issues: BSSE is an error that comes from the incompleteness of atom-centred basis sets. Basically, if you add atoms, you add basis functions. If you move atoms closer together, they can use each other's basis functions, which "improves" the basis. The result is an

Re: [SIESTA-L] How to start trial run?

On Mon, 2011-01-17 at 05:29 +0100, Mike Turchenkov wrote: > Hello, I need to start trial run just to produce output files such as > siesta.STRUCT_OUT without real calculation. If I am not mistaken, STRUCT_OUT file is created *after* completing at least one CG or MD step, i.e. after SCF has conver