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When you start using a new code you should read the documentation before computing. Apart from the general documentation, there are several examples embedded in the QE distribution. Look into your-path-to-QE/PW/examples/README and you will find example07: This example shows how to use pw.x to calculate the total energy and the band structure of fcc-Pt with a fully relativistic US-PP which includes spin-orbit effects. Then look into the example directory your-path-to-QE/PW/examples/example07/README REFERENCES: A. Dal Corso and A. Mosca Conte, Spin-orbit coupling with ultrasoft pseudopotentials: application to Au and Pt, Phys. Rev. B 71, 115106 (2005) A. Dal Corso, Projector augmented-wave method with spin-orbit coupling: applications to simple solids and zincblende-type semiconductors, Phys. Rev. B 86, 085135 (2012) A. Dal Corso, Projector augmented-wave method: application to relativistic spin-density functional theory, Phys. Rev. B 82, 075116 (2010). Pseudopotentials with spin-orbit and other tests: A. Dal Corso, Pseudopotentials periodic table: from H to Pu, Comp. Material Science 95, 337 (2014). and you will find the references to this kind of calculation If you want to know the meaning of the variables in the input files, then look here your-path-to-QE/Doc/INPUT_PW.txt HTH Giuseppe Quoting tanmay chaki <tanmaych...@gmail.com>: > I am new in quantum espresso.pls help me how to calculate scf with spin > orbit coupling -- ******************************************************** - 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) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum