[QE-users] Slow convergence
Nicola Marzari
nicola.marzari at epfl.ch
Thu Mar 24 13:06:01 CET 2022
Thanks Paolo!
Max - you say you are using the pseudos from
http://theossrv1.epfl.ch/Main/Pseudopotentials, but you are actually not.
There is a sentence at the beginning of that page, in very large fonts,
that that tells you what to use - and then there is a long list of other
entries, in small fonts, labeled as "older material, kept for
reference", not "thoroughly tested".
My personal advice on what it takes to do a semi decent calculation it's
at this link:
http://theossrv1.epfl.ch/Main/SetupForQuantumESPRESSOCalculations
nicola
On 24/03/2022 12:22, Paolo Giannozzi wrote:
> 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
> <mailto: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 <mailto: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
> <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
> _______________________________________________
> 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
> <http://www.max-centre.eu>)
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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
>
>
> _______________________________________________
> 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
--
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact
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