[QE-users] Slow convergence
Максим Арсентьев
ars21031960 at gmail.com
Fri Mar 25 18:32:37 CET 2022
Thank you, Paolo, now it works.
чт, 24 мар. 2022 г. в 14:23, Paolo Giannozzi <p.giannozzi at gmail.com>:
> It seems to work (= to yield apparently sensible results) if
> W.pbe-spn-rrkjus_psl.0.2.3.UPF is replaced by
> W.pbe-spfn-rrkjus_psl.1.0.0.UPF (but not by W.pbe-spn-rrkjus_psl.1.0.0.UPF)
>
> Paolo
>
> On Thu, Mar 24, 2022 at 11:30 AM Paolo Giannozzi <p.giannozzi at gmail.com>
> wrote:
>
>> The convergence is not "slow", it's non-existent. There is nothing wrong
>> in your input: self-consistency starts well. Note however what happens at
>> iteration 6: there is an abnormally large jump in the scf error. The only
>> reason I can think of is that one of the pseudopotentials is bad (bad = has
>> a ghost state) . Try to change pseudopotentials, one at the time.
>>
>> Paolo
>>
>> On Mon, Mar 21, 2022 at 9:50 PM Максим Арсентьев <ars21031960 at gmail.com>
>> wrote:
>>
>>> Hello everyone. I am trying to perform a vc-relax run using the pw.x
>>> code for tungsten niobate. I use ultrasoft pbe files from
>>> http://theossrv1.epfl.ch/Main/Pseudopotentials . The convergence is
>>> slow. Is something wrong in my input file
>>>
>>> Best wishes,
>>> Max
>>>
>>>
>>> &control
>>> prefix='NbWO',
>>> calculation = 'vc-relax',
>>> restart_mode = 'from_scratch'
>>> pseudo_dir='/home/mxm2/Documents/internal_and_full_opt/NbWO',
>>> outdir = '/home/mxm2/Documents/internal_and_full_opt/NbWO/temp',
>>> forc_conv_thr = 3.8d-4 ,
>>> nstep = 99,
>>> etot_conv_thr = 1.0d-4 ,
>>> /
>>> &system
>>> ibrav= 0, nat= 122, ntyp= 3,
>>> celldm(1)=1.889726,
>>> ecutwfc = 35.0,
>>> occupations ='smearing', smearing ='gaussian',
>>> degauss=0.02,
>>> /
>>> &electrons
>>> conv_thr = 1e-6,
>>> mixing_beta=0.3,
>>> electron_maxstep=500
>>> /
>>> &ions
>>> /
>>> &cell
>>> /
>>> ATOMIC_SPECIES
>>> Nb 92.906 Nb.pbe-spn-rrkjus_psl.0.3.0.UPF
>>> O 15.999 O.pbe-n-rrkjus_psl.0.1.UPF
>>> W 183.84 W.pbe-spn-rrkjus_psl.0.2.3.UPF
>>> ATOMIC_POSITIONS (crystal)
>>> Nb 0.46384 0.37332 0.46914
>>> Nb 0.53616 0.62668 0.46914
>>> Nb 0.30402 0.28755 0.50016
>>> Nb 0.69598 0.71245 0.50016
>>> Nb 0.78727 0.194 0.99492
>>> Nb 0.21272 0.806 0.99492
>>> Nb 0.71678 0.94725 0.99154
>>> Nb 0.28322 0.05275 0.99154
>>> Nb 0.44538 0.78418 0.50708
>>> Nb 0.55462 0.21582 0.50708
>>> Nb 0.60646 0.87207 0.48962
>>> Nb 0.39354 0.12793 0.48962
>>> Nb 0.37259 0.89382 0.00976
>>> Nb 0.62741 0.10618 0.00976
>>> Nb 0.96384 0.87332 0.96914
>>> Nb 0.03616 0.12668 0.96914
>>> Nb 0.80402 0.78755 0.00016
>>> Nb 0.19598 0.21245 0.00016
>>> Nb 0.28728 0.694 0.49492
>>> Nb 0.71273 0.306 0.49492
>>> Nb 0.21678 0.44725 0.49154
>>> Nb 0.78322 0.55275 0.49154
>>> Nb 0.94538 0.28418 0.00708
>>> Nb 0.05462 0.71582 0.00708
>>> Nb 0.10646 0.37207 0.98962
>>> Nb 0.89354 0.62793 0.98962
>>> Nb 0.87259 0.39382 0.50976
>>> Nb 0.12741 0.60618 0.50976
>>> O 0.46597 0.3783 0.99454
>>> O 0.53403 0.6217 0.99454
>>> O 0.86959 0.03688 0.50851
>>> O 0.13041 0.96312 0.50851
>>> O 0.91584 0.95689 0.00346
>>> O 0.08416 0.04311 0.00346
>>> O 0.45097 0.58093 0.50343
>>> O 0.54903 0.41907 0.50343
>>> O 0.38249 0.32729 0.49949
>>> O 0.61751 0.67271 0.49949
>>> O 0.82643 0.11647 0.99726
>>> O 0.17357 0.88353 0.99726
>>> O 0.79094 0.992 0.99589
>>> O 0.20906 0.008 0.99589
>>> O 0.49061 0.70902 0.50312
>>> O 0.50939 0.29098 0.50312
>>> O 0.28502 0.27115 0.99848
>>> O 0.71498 0.72885 0.99848
>>> O 0.77143 0.21412 0.49854
>>> O 0.22857 0.78588 0.49854
>>> O 0.75631 0.86378 0.99729
>>> O 0.24369 0.13622 0.99729
>>> O 0.36389 0.74402 0.5024
>>> O 0.63611 0.25598 0.5024
>>> O 0.69451 0.93577 0.49434
>>> O 0.30549 0.06423 0.49434
>>> O 0.43555 0.80655 0.00484
>>> O 0.56445 0.19345 0.00484
>>> O 0.65356 0.79887 0.49582
>>> O 0.34644 0.20113 0.49582
>>> O 0.29982 0.84627 0.00333
>>> O 0.70017 0.15373 0.00333
>>> O 0.6236 0.89265 0.9933
>>> O 0.3764 0.10735 0.9933
>>> O 0.39318 0.87688 0.50597
>>> O 0.60682 0.12312 0.50597
>>> O 0.5611 0.96377 0.49359
>>> O 0.4389 0.03623 0.49359
>>> O 0.46397 0.939 0.00552
>>> O 0.53603 0.061 0.00552
>>> O 0.52684 0.83629 0.49854
>>> O 0.47316 0.16371 0.49854
>>> O 0.3369 0.9734 0.00109
>>> O 0.6631 0.0266 0.00109
>>> O 0.96597 0.8783 0.49454
>>> O 0.03403 0.1217 0.49454
>>> O 0.36959 0.53688 0.00851
>>> O 0.63041 0.46312 0.00851
>>> O 0.41584 0.45689 0.50345
>>> O 0.58416 0.54311 0.50345
>>> O 0.95097 0.08093 0.00343
>>> O 0.04903 0.91907 0.00343
>>> O 0.88249 0.82729 0.99949
>>> O 0.11751 0.17271 0.99949
>>> O 0.32643 0.61647 0.49726
>>> O 0.67357 0.38353 0.49726
>>> O 0.29094 0.492 0.49589
>>> O 0.70906 0.508 0.49589
>>> O 0.99061 0.20902 0.00312
>>> O 0.00939 0.79098 0.00312
>>> O 0.78502 0.77115 0.49848
>>> O 0.21498 0.22885 0.49848
>>> O 0.27143 0.71412 0.99854
>>> O 0.72857 0.28588 0.99854
>>> O 0.25631 0.36378 0.49729
>>> O 0.74369 0.63622 0.49729
>>> O 0.86389 0.24402 0.0024
>>> O 0.13611 0.75598 0.0024
>>> O 0.19451 0.43577 0.99433
>>> O 0.80549 0.56423 0.99433
>>> O 0.93555 0.30655 0.50484
>>> O 0.06445 0.69345 0.50484
>>> O 0.15356 0.29887 0.99582
>>> O 0.84644 0.70113 0.99582
>>> O 0.79982 0.34627 0.50333
>>> O 0.20017 0.65373 0.50333
>>> O 0.1236 0.39265 0.4933
>>> O 0.8764 0.60735 0.4933
>>> O 0.89318 0.37688 0.00597
>>> O 0.10682 0.62312 0.00597
>>> O 0.0611 0.46377 0.99359
>>> O 0.9389 0.53623 0.99359
>>> O 0.96397 0.439 0.50552
>>> O 0.03603 0.561 0.50552
>>> O 0.02684 0.33629 0.99854
>>> O 0.97316 0.66371 0.99854
>>> O 0.8369 0.4734 0.50109
>>> O 0.1631 0.5266 0.50109
>>> W 0.5 0 0.74844
>>> W 0.87802 0.03479 0.0398
>>> W 0.12198 0.96521 0.0398
>>> W 0 0.5 0.24844
>>> W 0.37802 0.53479 0.5398
>>> W 0.62198 0.46521 0.5398
>>> CELL_PARAMETERS (alat)
>>> 20.9817010000 0.0000000000 0.0000000000
>>> 0.0175589792 20.9607926454 0.0000000000
>>> 0.0000000000 0.0000000000 3.8232100000
>>> K_POINTS {automatic}
>>> 1 1 5 0 0 0
>>> _______________________________________________
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>>> _______________________________________________
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>>
>>
>>
>> --
>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
>> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
>
--
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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