[Pw_forum] Proper application of LDA+U only on specific orbital of a particular atom

Dear Members, Would be thankful if somebody can have a look on the problem. I want to apply U = 2 eV only on p-orbital of a particular atom. Kindly have a look whether I have incorporated my need in the input file as below or suggest correction.        lda_plus_u = .true.    Hubbard_U(2) =

[Pw_forum] (no subject)

Dear users For a cp run, how one can tune parameters such as emass , emass cutoff, fnosep, fnoseh? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org

Re: [Pw_forum] How to calculate orbital coefficient in QE?

Dear Reza Please add always your scientific affiliation beside your name to your posts to this forum. Regarding your question, a single Kohn-Sham orbital corresponds to each eigenvalue. If you want to know the projection of the KS orbitals on the lowdin atomic-centered basis set (i.e.,

[Pw_forum] BFGS Relaxation

Dear researchers For BFGS relaxation of bilayer WS2..I have been using the following code... calculation = 'relax', restart_mode = 'from_scratch', outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit 5.1.2-mpich2\WS2Bilayer\outdir', prefix = 'WS2Bilayer', /

[Pw_forum] Cp

Dear qe users I have a cp calculation which has error : max number of iterations exceeded. What does it mean? Kind regards Ashkan Shekaari Tell: +98 933 459 7122; +98 921 346 7384 ___ Pw_forum mailing list Pw_forum@pwscf.org