[QE-users] Run PW/example10

[Paolo Giannozzi]

On 8/28/24 21:07, Boyang Zheng wrote:

> I am running PW/examples/example10. I used the exact same input 
> "si.scf.efield2.in" from "run_example" (...). But the 
> calculation shows "convergence NOT achieved after 100 iterations".

if you use the exact same input, it works.

Finite-field calculations are tricky. You may need to perform a 
zero-field calculation first, then do the finite-field one with initial 
charge density and wavefunctions from the zero-field case.

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216