[QE-users] Run PW/example10

[Boyang Zheng]

Dear Prof. Giannozzi,

Thanks for your reply.

if you use the exact same input, it works.

I really hope it works, but it does not. I only deleted the "pseudo_dir"
and "outdir" lines, which I think should have no effect on the calculation.

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.

I tried, still did not converge.


To make things super clear, here (see the gist link below) I give my inputs
and outputs of 2 tries. You can navigate by searching "-#" in there. A
summary of what I did is also copied here.
https://gist.github.com/boyoungzheng/c9e653b1b07766482ae46ca2826b5940

-# 1st try: Same input from "run_example" (i.e.,
restart_mode='from_scratch')
-## INPUT: si.scf.efield2.in
-## OUTPUT: si.scf.efield2.out  (not converged)
-# 2nd try: Restart from converged 0-field calculation (i.e., set
restart_mode='restart' in si.scf.efield2.in after running si.scf.efield.in)
-## INPUT1: si.scf.efield.in
-## OUTPUT1: si.scf.efield.out  (converged)
-## INPUT2: si.scf.efield2.in
-## OUTPUT2: si.scf.efield2.out  (not converged)

Thanks,
Boyang

On Fri, Aug 30, 2024 at 6:19 AM Paolo Giannozzi <paolo.giannozzi at uniud.it>
wrote:

> 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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