Dear Omer One thing that can also help is increasing nbnd. I had several issues with that when modelling magnetic systems, especially iron.
Best Cyrille ________________________________ Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 38 56 /+33 6 47 53 66 52 (mobile) email: cyrille.barret...@cea.fr Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ COSMICS: making molecular spintonics reality (video). ________________________________ ________________________________ De : users <users-boun...@lists.quantum-espresso.org> de la part de Thomas Brumme <tbru...@msx.tu-dresden.de> Envoyé : jeudi 10 février 2022 12:25:06 À : Omer Mutasim; Quantum ESPRESSO users Forum Objet : Re: [QE-users] Fe (110) slab isn't converging Dear Omer, what is not converging? The scf or the relaxation? Looking at your input I can see one main problem: the cutoff. Please have a look at this very useful page: https://www.materialscloud.org/discover/sssp/plot/efficiency/Fe The pseudopotential you're using needs much more than 30 Ry cutoff. I guess that you will need to increase the cutoff to at least 50 Ry for the wave functions and 400 Ry for the density. Furthermore, your smearing is quite low. If you have problems with convergence, increasing this to ~100meV can help. Kind regards Thomas On 2/10/22 11:41, Omer Mutasim via users wrote: Dear all I tried to relax Fe (110) slab , but it doesn't converge. It takes very long time even though it is small slab with only 45 atoms. I tried f-d, m-p smearing but to no avail. Can you help me please ? to know what is wrong with my input file attached below: &CONTROL calculation = "relax" prefix = 'x' outdir = '/scratch' pseudo_dir = '/xx/' !restart_mode = 'restart' forc_conv_thr = 1.0e-03 etot_conv_thr = 1e-04 nstep = 9999 / &SYSTEM ibrav = 0 ecutrho = 150 ecutwfc = 30 nat = 45 ntyp = 1 occupations ='smearing' , smearing='f-d' , degauss=0.005 vdw_corr = 'DFT-D3' nspin = 2 starting_magnetization(1) = 0.1 / &ELECTRONS conv_thr = 1e-06 electron_maxstep = 9999 mixing_mode ='local-TF' mixing_beta = 0.3 / &IONS / K_POINTS {automatic} 2 2 1 0 0 0 ATOMIC_SPECIES Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF CELL_PARAMETERS {angstrom} 7.4474000931 0.0000000000 0.0000000000 2.4824640508 7.0214770799 0.0000000000 0.0000000000 0.0000000000 25.1350002289 ATOMIC_POSITIONS (angstrom) Fe 5.5818789877 2.5026591675 10.5421792561 0 0 0 Fe 4.1125866520 4.8151882619 10.6772393880 Fe 2.1958530690 7.2414707420 10.3206255931 Fe 1.1033564060 1.9504258780 0.0000000000 0 0 0 Fe 1.1240846033 1.9239546627 4.4015746387 Fe 0.5929191720 2.2727761723 9.2300878464 0 0 0 Fe 1.9418633362 0.7673280599 2.1503683749 Fe 1.8505911190 0.7816285240 6.8697562640 Fe 3.5857982640 1.9504258780 0.0000000000 0 0 0 Fe 3.6010156782 2.0356057803 4.4040536951 Fe 3.3892107507 2.4333408596 9.2315052153 0 0 0 Fe 4.4107991582 0.7671459373 2.2844419078 Fe 4.3403612910 0.9089118831 6.8687340519 Fe 6.0682401770 1.9504258780 0.0000000000 0 0 0 Fe 6.0921186925 1.9492701251 4.5081309218 Fe 6.8957462620 0.7801563310 2.0268864960 0 0 0 Fe 6.8261914569 0.9046029160 6.7661838994 Fe 1.8724868770 4.4014805858 -0.2143812725 Fe 1.8485507821 4.2994702275 4.3824953904 0 0 0 Fe 1.8240284641 4.7344494204 9.2345798280 Fe 2.7582676160 3.1206253240 2.0268864960 0 0 0 Fe 2.6683169740 3.1739888190 6.8797363658 Fe 4.3474449433 4.3631009861 -0.1911888976 Fe 4.3246850209 4.4213381253 4.3668090656 0 0 0 Fe 5.2753804683 3.1017230426 2.1588431075 Fe 5.1435681580 3.2467521647 6.6302721725 0 0 0 Fe 6.8866553226 4.2727158920 -0.2151129276 Fe 6.8148177194 4.3601995734 4.3973105493 Fe 6.4979897094 4.6088015071 9.2447583930 0 0 0 Fe 7.7586179448 3.1003648378 2.1698200674 Fe 7.6317422302 3.2430726605 6.8687193850 0 0 0 Fe 2.7205563083 6.7460510219 -0.2000658247 Fe 2.7608454757 6.6172987829 4.5215696688 Fe 3.5857721560 5.4611644180 2.0268864960 0 0 0 Fe 3.6115378719 5.4595736549 6.6122865627 Fe 5.2407577750 6.6313638640 0.0000000000 0 0 0 Fe 5.2548206739 6.7098271636 4.3861096452 Fe 4.8691076063 6.9050837980 9.2329583714 Fe 6.0682884220 5.4611644180 2.0268864960 0 0 0 Fe 6.1028694761 5.5498338413 6.8798135598 Fe 7.7231996880 6.6313638640 0.0000000000 0 0 0 Fe 7.7426438544 6.6251084192 4.3864901090 Fe 7.3977446239 6.9684054207 9.2402605725 Fe 8.5507305580 5.4611644180 2.0268864960 0 0 0 Fe 8.6014581434 5.5444835700 6.8763383415 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de<mailto:thomas.bru...@tu-dresden.de>
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