Re: [SIESTA-L] How to translate siesta psf to abinit PP

Ye-Fei, There is one tool, I think, but it's a complicated story :) Have you tried googling it? It might show up. Otherwise, you could try using Opium for generating the pseudo for Abinit with the same XC functional, angular momentum channels and rc's. Plus, if a tool for translating the pseudos

[SIESTA-L] How to translate siesta psf to abinit PP

Dear all: Rencently ,I want to identify the quality of siesta PP by using Abinit package. There is psf PP file on siesta web site that translte form Abinit. Is there any way to translate siesta psf format back to Abinit PP? Thanks! Ye-Fei Li

Re: [SIESTA-L] incompatibility version 1.3 and 2.0?

Andrea, In principle nothing should change, in terms of success in execution of Siesta from what I can remember. Basis sets and pseudos (as long as the latter are in psf format) should not pose a problem. From your error, it seems that the problem could be with your mpi, since it runs successfuly

[SIESTA-L] incompatibility version 1.3 and 2.0?

Hi, I have installed (in a cluster) Siesta 2.0 which runs successfully in parallel mode (it was checked for several systems). Now I want to take up again a problem that I have studied in the past with Siesta 1.3 in serial mode. I am trying to run the same problem now with Siesta2.0 but it does

[SIESTA-L] about transiesta with different electrodes from different materials

Dear transiesta users : Who can provide me an example of a calculation involving two different electrodes from different materials.The *.FDF inputs of the scattering region and two electrodes are enough. Thanks in advance! 2010-07-05 Guangping Zhang

Re: [SIESTA-L] bug? using STRUCT_IN along with BandLinesScale ReciprocalLatticeVectors

Dear Antoine: I guess I can explain at least the extension of "out.fdf": It is an fdf file that can be used as a standard siesta input file ... so may be "fdf_log.fdf" could be a better name :o) Other than that, thanks a lot for the detailed report, we are scrutinizing it from this moment. Yours

Re: [SIESTA-L] error when running transiesta

sir thanks for the reply but my professor who uses debian says it is working fine for the same code while i use ubuntu and get error. all the positions of atoms are same in both the cases -- regards deepak 2nd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT

Re: Re: [SIESTA-L] How can I use B3LYP functionality in siesta?

Hi, You can not use hybrid functionals in SIESTA, hopefully in the future this option will be available. It is reasonable to make geometry optimization with non-hybrid functionals (that is much cheaper), and then to switch to other codes with built-in hybrid xc-functionals (e.g., Quantum Esp

Re: Re: [SIESTA-L] How can I use B3LYP functionality in siesta?

HI，Fen Hong LYP is very different from B3LYP.And I think I can not find a good enough functional in siesta to describe Hydrogen-bond in solvent. Can anyone tell me what should I do? Thanks in advance! 2010-07-05 Guangping Zhang 发件人: Fen Hong 发送时间: 2010-07-05 14:42 主 题: Re: [SIES

Re: [SIESTA-L] error when running transiesta

Dear Deepak, Your problem should be related with TS.NumUsedAtomsLeft, TS.NumUsedAtomsRight, TS.BufferAtomsLeft, TS.BufferAtomsRight ... issues. Check the positions of electrode and central region atoms. Regards On Mon, Jul 5, 2010 at 8:14 AM, deepak srinivasan wrote: > sir > > i get the follo