[QE-users] Fe (110) slab isn't converging
BARRETEAU Cyrille
cyrille.barreteau at cea.fr
Thu Feb 10 12:32:19 CET 2022
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
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Cyrille Barreteau
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email: cyrille.barreteau at cea.fr
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De : users <users-bounces at lists.quantum-espresso.org> de la part de Thomas Brumme <tbrumme at 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
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