Hi Reem Abdel-Kader Ibrahim It is very difficult to converge spin orbit based calculations ( very very difficult) by taking GGA based potentials. Try to converge it by taking LDA type flavor ( pz potentials) and in relaxation avoid soc to get quick convergence. You can add spin-orbit in scf calculations with LDA flavor. Try to use small value of mix beta. Regards, Soumyakanta Panda Research Scholar Nano Magnetism and Magnetic Materials Laboratory IIT Bhubaneswar, India
On Sat, May 1, 2021 at 12:58 PM SOUMYAKANTA PANDA <[email protected]> wrote: > Hi Reem Abdel-Kader Ibrahim > It is very difficult to converge spin orbit based calculations ( very very > difficult) by taking GGA based potentials. Try to converge it by taking LDA > type flavor ( pz potentials) and in relaxation avoid soc to get quick > convergence. You can add spin-orbit in scf calculations with LDA flavor. > Try to use small value of mix beta. > > > > Regards, > Soumyakanta Panda > Research Scholar > Nano Magnetism and Magnetic Materials Laboratory > IIT Bhubaneswar, India > > > On Fri, Mar 12, 2021 at 4:48 PM Paolo Giannozzi <[email protected]> > wrote: > >> On Fri, Mar 12, 2021 at 11:46 AM Kazume NISHIDATE <[email protected]> >> wrote: >> >> > - nspin:- the noncolin and nspin are conflicting flags, both should >>> > not be present within the same calculation >>> >> >> very true, but in practice there is no problem if both are present, as >> long as they are consistent. >> >> Paolo >> -- >> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy >> Phone +39-0432-558216, fax +39-0432-558222 >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu) >> users mailing list [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users > > -- *Disclaimer: *This email and any files transmitted with it are confidential and intended solely for the use of the individual or entity to whom they are addressed. If you have received this email in error please notify the system manager. This message contains confidential information and is intended only for the individual named. If you are not the named addressee you should not disseminate, distribute or copy this e-mail. Please notify the sender immediately by e-mail if you have received this e-mail by mistake and delete this e-mail from your system. If you are not the intended recipient you are notified that disclosing, copying, distributing or taking any action in reliance on the contents of this information is strictly prohibited.
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