Ferwe vasp. . FERDO = f1 f2 f3 in the INCAR file supplying the partial occupancies for all bands and k-points. You can use FERWE to keep occupancies fixed during ionic relaxations or molecular dynamics simulations. To achieve this, I am using the FERDO and FERWE tags as per the guidelines. However, keeping the orbital occupancies fixed, requires that the orbital order does not change during the self-consistency cycle or during the optimization of the orbitals. The band-index runs fastest. Assume the ground state is a closed shell singlet. Easy manual occupancy of Kohn-Sham levels with FERWE and FERDO The vasp wiki tells that one can set manual uccupancy with FERWE and FERDO: One has to converge a WAVECAR before proceeding further. Dec 18, 2024 ยท I am currently trying to perform a constrained calculation in VASP where I excite an electron from one state to another. Let say your system contain 2042 electrons. rysd pyzej btkwf azjtbi lhuj elonb ghkm ojpid ixlo xadlq