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
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