Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
Why you do not try to generate your own relativistic pseudo potential? You can use ATOM and the input (INP) file downloaded from the SIESTA pseudo database. Then look at the manual, change the corresponding keyword, generate, test, use it and then share with us. []'s, @mps On Tue, May 5, 2015 at 8:15 AM, 邵德喜 wrote: > I‘ve never seen anywhere in siesta about SOC basis, have siesta integrated > it now? > > 2015-05-05 18:22 GMT+08:00 Emilio Artacho : > >> Just to clarify, siesta does use relativistic pseudos. >> >> E >> >> On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: >> >> Dear Mohammad >> As I know siesta doesn't employ relativistic pseudo potential. You can >> use openMX pseudo potential. >> در تاریخ 4 مهٔ 2015 19:58، "Seyed Mohammad Tabatabaei" >> نوشت: >> >>> Dear all, >>> >>> I would be really grateful if anyone can provide me with the >>> relativistic pseudo potential files for Mo and S that give a direct band >>> gap for monolayer MoS2. The input files for the ATOM program are also >>> deeply appreciated. >>> >>> Bests, >>> Mohammad, >>> >> >> -- >> Emilio Artacho >> >> CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge >> Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, >> e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu >> >> >
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
I‘ve never seen anywhere in siesta about SOC basis, have siesta integrated it now? 2015-05-05 18:22 GMT+08:00 Emilio Artacho : > Just to clarify, siesta does use relativistic pseudos. > > E > > On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: > > Dear Mohammad > As I know siesta doesn't employ relativistic pseudo potential. You can use > openMX pseudo potential. > در تاریخ 4 مهٔ 2015 19:58، "Seyed Mohammad Tabatabaei" > نوشت: > >> Dear all, >> >> I would be really grateful if anyone can provide me with the relativistic >> pseudo potential files for Mo and S that give a direct band gap for >> monolayer MoS2. The input files for the ATOM program are also deeply >> appreciated. >> >> Bests, >> Mohammad, >> > > -- > Emilio Artacho > > CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge > Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, > e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu > >
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
Just to clarify, siesta does use relativistic pseudos. E On May 5, 2015, at 11:18 AM, Mostafa Shabani wrote: > Dear Mohammad > As I know siesta doesn't employ relativistic pseudo potential. You can use > openMX pseudo potential. > > در تاریخ 4 مهٔ 2015 19:58، "Seyed Mohammad Tabatabaei" > نوشت: > Dear all, > > I would be really grateful if anyone can provide me with the relativistic > pseudo potential files for Mo and S that give a direct band gap for monolayer > MoS2. The input files for the ATOM program are also deeply appreciated. > > Bests, > Mohammad, -- Emilio Artacho CIC nanoGUNE Consolider, and Cavendish Laboratory, University of Cambridge Tolosa Hiribidea 76, E-20018 Donostia - San Sebastián, Spain, e.arta...@nanogune.eu, +34 943 574039, http://theory.nanogune.eu
Re: [SIESTA-L] Relativistic Pseudo Potentials for MoS2
Dear Mohammad As I know siesta doesn't employ relativistic pseudo potential. You can use openMX pseudo potential. در تاریخ 4 مهٔ 2015 19:58، "Seyed Mohammad Tabatabaei" نوشت: > Dear all, > > I would be really grateful if anyone can provide me with the relativistic > pseudo potential files for Mo and S that give a direct band gap for > monolayer MoS2. The input files for the ATOM program are also deeply > appreciated. > > Bests, > Mohammad, >
[SIESTA-L] Relativistic Pseudo Potentials for MoS2
Dear all, I would be really grateful if anyone can provide me with the relativistic pseudo potential files for Mo and S that give a direct band gap for monolayer MoS2. The input files for the ATOM program are also deeply appreciated. Bests, Mohammad,
