[QE-users] Fe (110) slab isn't converging

[Omer Mutasim]

Dear allI 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_SPECIESFe  55.845   Fe.pbe-spn-kjpaw_psl.0.2.1.UPFCELL_PARAMETERS {angstrom}        7.4474000931         0.0000000000         0.0000000000        2.4824640508         7.0214770799         0.0000000000        0.0000000000         0.0000000000        25.1350002289ATOMIC_POSITIONS (angstrom)Fe            5.5818789877        2.5026591675       10.5421792561    0   0   0Fe            4.1125866520        4.8151882619       10.6772393880Fe            2.1958530690        7.2414707420       10.3206255931Fe            1.1033564060        1.9504258780        0.0000000000    0   0   0Fe            1.1240846033        1.9239546627        4.4015746387Fe            0.5929191720        2.2727761723        9.2300878464    0   0   0Fe            1.9418633362        0.7673280599        2.1503683749Fe            1.8505911190        0.7816285240        6.8697562640Fe            3.5857982640        1.9504258780        0.0000000000    0   0   0Fe            3.6010156782        2.0356057803        4.4040536951Fe            3.3892107507        2.4333408596        9.2315052153    0   0   0Fe            4.4107991582        0.7671459373        2.2844419078Fe            4.3403612910        0.9089118831        6.8687340519Fe            6.0682401770        1.9504258780        0.0000000000    0   0   0Fe            6.0921186925        1.9492701251        4.5081309218Fe            6.8957462620        0.7801563310        2.0268864960    0   0   0Fe            6.8261914569        0.9046029160        6.7661838994Fe            1.8724868770        4.4014805858       -0.2143812725Fe            1.8485507821        4.2994702275        4.3824953904    0   0   0Fe            1.8240284641        4.7344494204        9.2345798280Fe            2.7582676160        3.1206253240        2.0268864960    0   0   0Fe            2.6683169740        3.1739888190        6.8797363658Fe            4.3474449433        4.3631009861       -0.1911888976Fe            4.3246850209        4.4213381253        4.3668090656    0   0   0Fe            5.2753804683        3.1017230426        2.1588431075Fe            5.1435681580        3.2467521647        6.6302721725    0   0   0Fe            6.8866553226        4.2727158920       -0.2151129276Fe            6.8148177194        4.3601995734        4.3973105493Fe            6.4979897094        4.6088015071        9.2447583930    0   0   0Fe            7.7586179448        3.1003648378        2.1698200674Fe            7.6317422302        3.2430726605        6.8687193850    0   0   0Fe            2.7205563083        6.7460510219       -0.2000658247Fe            2.7608454757        6.6172987829        4.5215696688Fe            3.5857721560        5.4611644180        2.0268864960    0   0   0Fe            3.6115378719        5.4595736549        6.6122865627Fe            5.2407577750        6.6313638640        0.0000000000    0   0   0Fe            5.2548206739        6.7098271636        4.3861096452Fe            4.8691076063        6.9050837980        9.2329583714Fe            6.0682884220        5.4611644180        2.0268864960    0   0   0Fe            6.1028694761        5.5498338413        6.8798135598Fe            7.7231996880        6.6313638640        0.0000000000    0   0   0Fe            7.7426438544        6.6251084192        4.3864901090Fe            7.3977446239        6.9684054207        9.2402605725Fe            8.5507305580        5.4611644180        2.0268864960    0   0   0Fe            8.6014581434        5.5444835700        6.8763383415
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