Dear S. Javad Hashemifar If you look into the QE/Modules/funct.f90 file, you may find the labels which are used to enforce the exchange and correlation functionals. You can perform (I suppose) a calculation with no exchange and no correlation by using something like
input_dft='nox+noc+nogx+nogc' which should correspond to a dft-based hartree calculation. However, you could face problems (which I am not able to foresee) with pseudopotentials generated by calculations containing exchange and correlation contributions. HTH Giuseppe On Wednesday 29 February 2012 14:56:31 Seyed Javad Hashemifar wrote: > Dear Colleagues > Foe educational purpose, I am looking for some Hartree calculations on > small molecules such as H2. Is it possible to do Hartree calculations with > Quantum Espresso, If yes please explain some detail? > Moreover, is there any published computational results on hydrogen molecule > based on Hartree method. > > Your kind answers are highly appreciated. > S. Javad Hashemifar > > ====================================== > Seyed Javad Hashemifar > Department of Physics, Isfahan University of Technology > 84156-83111 Isfahan, Iran > Tel: +98 311 391 2375 Fax:+98 311 3912376 > Email: hashemifar at cc.iut.ac.ir > Group Homepage: http://cmsgroup.iut.ac.ir > Personal Homepage: http://hashemifar.iut.ac.ir > --------------------------------------------------------------------------- -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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.mattioli at ism.cnr.it>
