Hi, Giovanni Catele: > constraint could force, in some cases, unusual occupations and so I > get the correct magnetization but this would not correspond to the > ground state with that magnetization I'm looking for?
It may be the ground state. But please note that, in some cases, it is not guarantied to achieve the real 'magnetic' ground state in the scf calculation. For example, if the system has an anti-ferro magnetic ground state, it is hard to achieve the state from a random initial spin configulation since there may be some energy barriers between the specific spin configurations. > The question arises because in some cases I get the warning BEWARE: > non-integer number of up and down electrons! I'm not sure but it may be okay as long as the calculation finally converges some state (with an appropriate negative total energy). 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 [email protected], [email protected] https://sites.google.com/site/nisidatelab/ _______________________________________________ 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
