Dear Kieran You can use and mix different kinds of pseudopotential. But you should know why they are different, and this I'm afraid that you cannot learn by asking to the mailing list... However, non collinear calculations are not the best kind of calculation to start with for a newbie. HTH Giuseppe
On Monday, February 08, 2016 09:19:07 AM song kenan wrote: > Dear All, > > I am a new user of Quantum Espresso code. I have carbon, hydrogen and bismuth > atoms in my system and want to do the non-collinear calculation. Can I > use C.pbe-mt_fhi.UPF, H.pbe-kjpaw.UPF and Bi_MT_PBE.UPF as the > pseudopotentials for these three atoms when calculating the band structure? I > check > the pseudopotential files and found the the following information. > > For C.pbe-mt_fhi.UPF > > Generated using FHI98PP, converted with fhi2upf.x v.5.0.2 > Origin: Abinit web site > Date: 08-Sep-2012 (PG) > Pseudopotential type: SL > Element: C > Functional: PBE > > Suggested minimum cutoff for wavefunctions: 0. Ry > Suggested minimum cutoff for charge density: 0. Ry > The Pseudo was generated with a Scalar-Relativistic Calculation > L component and cutoff radius for Local Potential: 2 0.0000 > > > For H.pbe-kjpaw.UPF > > Generated using "atomic" code by A. Dal Corso (espresso distribution) > Author: "Lorenzo Paulatto" /[email protected]/ > Generation date: 15Apr2008 > Pseudopotential type: PAW > Element: H > Functional: SLA PW PBX PBC > > Suggested minimum cutoff for wavefunctions: 46. Ry > Suggested minimum cutoff for charge density: 201. Ry > The Pseudo was generated with a Non-Relativistic Calculation > L component and cutoff radius for Local Potential: 1 0.7500 > > For Bi_MT_PBE.UPF > > Generated using "atomic" code by A. Dal Corso (espresso distribution) > Author: anonymous > Generation date: 5Mar2010 > Pseudopotential type: NC > Element: Bi > Functional: PBE > > Suggested minimum cutoff for wavefunctions: 27. Ry > Suggested minimum cutoff for charge density: 108. Ry > The Pseudo was generated with a Fully-Relativistic Calculation > L component and cutoff radius for Local Potential: 0 2.2000 > Pseudopotential contains additional information for spin-orbit > calculations. > > > The Bi pseudopotential is fully relativistic and the C one is scalar > relativistic; while H one is non relativistic. If I want to do the > non-collinear calculation of band structure for my system, would anyone > please give some suggestions on what pseudopotentials I should use for > these atoms? Thank you very much in advance. > > Kind regards, > > Kieran Song ******************************************************** - Article premier - Les hommes naissent et demeurent libres et égaux en droits. Les distinctions sociales ne peuvent être fondées que sur l'utilité commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la liberté, la propriété, la sûreté et la résistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM), Italy Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/english/staff/mattiolig ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
