Dear All I have a related question, coming from elements with semicore states : Is it possible to have more that one orbital by atoms corrected by the U? I was thinking that maybe for 3d and 4d elements, it will be meaningful to correct not only the d part but also the semicore states that are very localized.
Best Regards Dr Virginie Trinite --------------------------------------- Modeling Infra-Red Lasers and Detectors III-V Lab THALES Research& Technology, France Campus Polytechnique 1, avenue Augustin Fresnel 91767 Palaiseau cedex France De : [email protected] [mailto:[email protected]] De la part de Matteo Cococcioni Envoyé : vendredi 9 janvier 2015 00:06 À : PWSCF Forum Objet : Re: [Pw_forum] how to calculate U parameter Dear Swati, one possibility is to compute U from linear response as we proposed some year ago in PRB 71 35105 (2005). You can also find a tutorial on this on the webpage: http://media.quantum-espresso.org/santa_barbara_2009_07/. As for Se do you really need to use U on it? if so, you have to update the routines set_hubbard_l.f90 and tabd.f90 in order to tell the code what orbital shoudl be corrected by U and how many electrons it should put on them at the beginning of calculation. These routines are contained inside the flib and PW/src/ directories of the code which you then need to recompile. Best regards, Matteo On Thu, Jan 8, 2015 at 6:42 PM, Swati Khatta <[email protected]<mailto:[email protected]>> wrote: Dear all, I would like to do calculations with DFT+U of ZnSe material using Quantum esspresso. As per I know there is different U for each distinct type of hubbard atom.And typical value of U is rarely larger than 7-8 eV and in most case it lies between 0<U<5. but how do we know that which value of U satisfied for Zn atom .Is there we do any type of convergence to calculate U parameter. And in case we include U parameter for Se the error has ocurred ' pseduopotential is not inserted yet'. So is it sufficient to not include U parameter for Se to do DFT+U calculations for ZnSe. Regards swati khatta panjab University chandigarh _______________________________________________ Pw_forum mailing list [email protected]<mailto:[email protected]> http://pwscf.org/mailman/listinfo/pw_forum
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