Re: [Pw_forum] Species wise resolution of band structure

Dear Aditya Just run projwfc.x on your wavefunction file of band structure, you can get the AO components of every kpoints. See PP/example05. Good luck Pang Rui -- 庞瑞(PANG Rui) South University of Science and Technology of China/Department of Physics No.1088,Xueyua

[Pw_forum] Non linear Uout=f( Uin) Self consistent Hubbard U determination

Dear Quantum espresso Community, I used to calculate the Uscf via the method proposed by Cococcioni et al for several compounds and species, the method was very successful especially when systematically getting the linear behavior of Uin vs Uout (around Uscf of course), However I've noticed t

[Pw_forum] How to set occupations numbers under OCCUPATIONS card

Dear QE users, I want to do total energy of isolated Iridium atom. In case of occupations='from_input', how to give occupations numbers under OCCUPATIONS card for Isolated Iridium atom (electronic configuration: [Xe].4f^14.5d^7.6s^2) with considering nspin=2 option. I am new to QE calculations. M