[Pw_forum] The equal k-points cannot lead to the same energy band.

Dear all, I ran a band structure calculation at some high symmetry k-points for a hexagonal structure (SiC 111). I try the following two sets of k-points: S1. K_POINTS 3 0.000 0.000 0.000 1.0 0.333 0.333 0.000 1.0 0.500 0.000 0.000 1.0 S2. K_POINTS 3 0.0 0.0 0.0 1 -0.333 0.667 0.

Re: [Pw_forum] Band gap value through charged supercell calculation

Dear Evan, I would consult literature for that matter. It is very difficult and counterproductive to discuss this in an online forum. Mostafa ___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

[Pw_forum] STM images after CP calculations

Dear QE community: After suceesfull Car-Parrinello calculations in QE v5.1.1 for thiols/Au111 surface I wanted to obtain STM images for this system. The last input was + &control title = 'd2tiofeno_b0', calculation = 'cp', disk_io = 'high',

[Pw_forum] Plot Wannier density with cp.x

Dear All, I am trying to compute Wannier functions. Unfortunately I didn’t managed to make wannier90 work (the code does not converges after 1000 iterations), therefore I switched to cp.x. I performed a SCF calculation at first (to obtain a converged KS ground state), then a CP-WF calculation wi

[Pw_forum] ecut and K point convergence of suppercell

Dear all, I have checked the ecut and K point convergence of my primitive cell, Using this primitive cell I have made a supper cell. My supper cell contain 50 atoms and now I want to doped foreign atom in my supper cell. I have also obtained the relax coordinate of doped supper cell. MY QUESTION