[QE-users] Slow convergence
BARRETEAU Cyrille
cyrille.barreteau at cea.fr
Thu Mar 24 13:36:30 CET 2022
Hi
Some while ago we also faced some weird behaviour with W pseudo.
They worked for bulk systems but failed for surfaces or interfaces (with Fe).
We found one old pseudo from the original QE PP table that worked.
> https://www.quantum-espresso.org/upf_files/W.pbe-nsp-van.UPF
We finally decided to use NC pseudo dojo that worked fine also since we also wanted to perform SOC calculations.
Cyrille
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Cyrille Barreteau
CEA Saclay, IRAMIS, SPEC Bat. 771
91191 Gif sur Yvette Cedex, FRANCE
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+33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile)
email: cyrille.barreteau at cea.fr
Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/
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________________________________
De : users <users-bounces at lists.quantum-espresso.org> de la part de Максим Арсентьев <ars21031960 at gmail.com>
Envoyé : jeudi 24 mars 2022 13:25:18
À : Paolo Giannozzi
Cc : Quantum ESPRESSO users Forum
Objet : Re: [QE-users] Slow convergence
Ok, thanks.
чт, 24 мар. 2022 г. в 14:23, Paolo Giannozzi <p.giannozzi at gmail.com<mailto: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<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 . 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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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
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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
--
Best wishes,
Maxim Arsent'ev, Ph.D. (Chemistry)
Laboratory of research of nanostructures
Institute of Silicate Chemistry of RAS
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