Dear Sudipta Koley > I am new to quantum espresso
You should ask your supervisor or a skilled colleague the same question, first. There are also many tutorials to start with in the quantum-espresso site http://www.quantum-espresso.org/tutorials/ And of course a lot of examples in the QE distribution. When you are able to perform sensible calculations and you face with errors or unexpected behavior of the code, then you can ask *specific* questions here. HTH Giuseppe On Friday, June 16, 2017 09:16:42 PM sudipta wrote: > Hi, > I am new to quantum espresso. I want to calculate band structure > of a doped material. How can I do it using quantum espresso? > Is there any option of energy minimization? > > Thanking You, ******************************************************** - 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 90672342 - Fax +39 06 90672316 E-mail: <[email protected]> http://www.ism.cnr.it/en/staff/giuseppe-mattioli/ ResearcherID: F-6308-2012
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