Re: [QE-users] Relax with electric field cannot converge

2018-11-26 Thread Christoph Wolf
I think there is a typo lelfield = .TURE. , for your convergence issue: run a calc without electric field first, then restart by reading the charge density from file(startingpot='file') with field turn on at a small value (you can play that game several times and increase the value gradually)! H

[QE-users] Relax with electric field cannot converge

2018-11-25 Thread LEUNG Clarence
Dear QE Users, When I relax my structure with electric field, it cannot converge in one bfgs steps. The estimated scf accuracy fluctuate up and down. between 0.005 and 0.038? estimated scf accuracy< 0.00535597 Ry estimated scf accuracy< 0.03831434 Ry estimated s