Re: [Pw_forum] Convergence problem in Si slab structure

I would start by putting in the correct mass for Si on line 26 of your input file. I might also suggest using a different pseudopotential depending on what properties you are looking at. Robert Hembree Quantum Theory project From: pw_forum-boun...@pwscf.org

[Pw_forum] Convergence problem in Si slab structure

Dear QE users, I'm trying to optimize a Silicon slab structure with 13 atomic layers in each slab (attached file), but so far I have no success in optimizing because of convergence problem in SCF cycle. Does any one know who I can fix the problem. Many thanks, Reza si-rel.in Description:

Re: [Pw_forum] Question regarding how nonlinear core correction PPs are treated in PWscf

Hi Paolo, Thanks for the clarification. Just wanted to double check with you guys. Best, Stephen > On May 12, 2015, at 1:30 AM, Paolo Giannozzi wrote: > > No. The Hartree potential is a linear function(al) of the charge density. The > "unscreening" procedure (that is:

Re: [Pw_forum] Silicon HSE Problem

Hey, Sorry to bring up an old topic, but from reading the HSE paper, I need the screening parameter to be between 0.1 and 0.2 for a correct band gap calculation in silicon. Is it a bad idea to use a value for ecut that is oscillating (but not by a huge amount)? Thanks, Galvin

Re: [Pw_forum] (no subject)

Dear All, I am a beginner in quantum espresso. I am trying to perform phonon calculation for SrTiO3. I am able to perform the calculations but I am not able to reproduce the results for SrTiO3 which are already published in PHYSICAL REVIEW B 83, 134108 (2011).

Re: [Pw_forum] Convergence in ZnAlO4

etot_conv_thr = 0.0001 forc_conv_thr = 0.001 These two values are only used for "relax" calculations, they do no harm but they are not needed. ibrav=0 celldm(1)=1.889726 You can use the keyword "ANGSTROM" after CELL_PARAMETERS instead of this hack. ecutwfc= 60, ecutrho= 480,

[Pw_forum] Convergence in ZnAlO4

Dear all, I am running an scf calculation on the attached input file, but its not converging even after changing several parameters. Please somebody help me to identify the problem. Regards Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa,