[Pw_forum] Hartree calculations for small molecules

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Wed Feb 29 15:19:07 CET 2012

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


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.



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
> ---------------------------------------------------------------------------

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