Re: [QE-users] some query about desnity of states

2020-11-02 Thread Andrii Shyichuk
Dear Poonam, Starting magnetization does not mean the system will converge to the state you want. Consider using constrained magnetization. Did you check the magnetizations in the .out file, after the SCF steps? If the values there are not what you expect - the DOS will also seem strange. No

[QE-users] some query about desnity of states

2020-10-30 Thread Poonam Kaushik
Dear Expert, I am performing spin polarised calculations for one system having 24 atoms with 3 types. Two of them are spin polarised and one is not. During the projected dos calculations I got different dos for each atom, what I am expecting for the same type of atoms i should get the same dos da