[QE-users] Run PW/example10

[Boyang Zheng]

Hi Lorenzo,

This is really an important piece of information. I'll give it a try.

Thank you,
Boyang

On Fri, Aug 30, 2024 at 11:46 AM Lorenzo Bastonero <lbastone at uni-bremen.de>
wrote:

> Dear Boyang,
>
> Something that I noticed in the past is that for some QE versions the
> electric field calculations did not converge when compiling with “-O3”
> flag. Using “-O2” solved the problem for me. I don’t know if this might
> apply here as well, but maybe it’s worth trying.
>
> HTH,
> Lorenzo
>
> ********************************
> Lorenzo Bastonero
>
> PhD Student
> U Bremen Excellence Chair,
> Bremen Center for Computational Materials Science,
> and MAPEX Center for Materials and Processes
>
> University of Bremen
> Faculty of Production Engineering
> TAB-Building, Room 3.32
> Am Fallturm 1
> 28359 Bremen, DE
>
> http://www.hmi.uni-bremen.de/
>
> Il giorno 30 ago 2024, alle ore 17:31, Boyang Zheng <boyang at psu.edu> ha
> scritto:
>
> 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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> _______________________________________________
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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