Thank you very much Prof. Giuseppe Mattioli for your answer. I have tried to calculate pathways using both spin states. Indeed, there is a crossing between the two spin surfaces (attached picture). My follow up question is how I can determine the minimum energy crossing point out of these two surfaces using QE.
On Fri, Dec 16, 2022 at 1:17 PM Giuseppe Mattioli < giuseppe.matti...@ism.cnr.it> wrote: > > Dear Parveen Rawal > AFAIK, an effective and correct way to deal with the crossing of > different spin surfaces in ground state calculations is to calculate > the whole path twice, using both spin states, in order to evaluate > where the crossing happens. I suppose you cannot constraint > magnetization for a single image, using tot_magnetization you can only > fix it along the path. > HTH > Giuseppe > > Quoting PARVEEN N/A <parve...@cy.iitr.ac.in>: > > > Dear All, > > I have a general question regarding NEB input. I want to study a system > in > > which there are two intermediate images with different magnetic sites. > For > > these sites, I wish to specify different starting magnetizations for > > different NEB images. How can I mention different starting magnetizations > > for different intermediate images in a single NEB input? > > > > Parveen Rawal, > > Research Scholar > > IIT Roorkee > > > > GIUSEPPE MATTIOLI > CNR - ISTITUTO DI STRUTTURA DELLA MATERIA > Via Salaria Km 29,300 - C.P. 10 > I-00015 - Monterotondo Scalo (RM) > Mob (*preferred*) +39 373 7305625 > Tel + 39 06 90672342 - Fax +39 06 90672316 > E-mail: <giuseppe.matti...@ism.cnr.it> > > _______________________________________________ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users >
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
