[QE-users] Run PW/example10

[Lorenzo Bastonero]

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 <http://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 <http://si.scf.efield2.in/> after running si.scf.efield.in <http://si.scf.efield.in/>)
> -## INPUT1: si.scf.efield.in <http://si.scf.efield.in/>
> -## OUTPUT1: si.scf.efield.out  (converged)
> -## INPUT2: si.scf.efield2.in <http://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 <mailto: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 <http://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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