<div dir="ltr"><div><div><div><div>Hi,<br></div>   I am running QE self - consistently for my heusler alloy(Fe2TiSn) system, where 25% of Sn were replaced by Sb. But after 800 iterations and almost 3 hours of running also still it is not converged. <br></div>The code I am using is added bellow. Please tell me what is the source of error.<br><br></div>Thanking you,<br></div>   Sayan Chaudhuri<br><div><div><br><b>&control<br>    prefix='fts',<br>    calculation  = 'scf',<br>    verbosity = 'low',<br>    pseudo_dir   = '/home/ltp/Desktop/espresso-5.4.0/pseudo',<br>    outdir       = './tmp',<br> /<br> &system<br>    ibrav=2<br>    celldm(1)=11.43,<br>    nat=16,<br>    ntyp=4,<br>    <br>    nspin=2,<br>    ecutwfc=30.0,<br>    starting_magnetization(1) =  0.0,<br>    starting_magnetization(2) =  0.0,<br>    starting_magnetization(3) =  0.5,<br>    starting_magnetization(3) =  0.0,<br>    occupations='tetrahedra',<br>   <br> /<br> &electrons<br>    electron_maxstep = 3000,<br>    diagonalization = 'david',<br>    mixing_mode = 'plain',<br>    conv_thr = 1e-8,<br>    mixing_beta=0.1,<br> /<br>ATOMIC_SPECIES<br>  Sb   121.76   Sb.pz-bhs.UPF<br>  Sn   118.71   Sn.pz-dn-rrkjus_psl.0.2.UPF<br>  Fe   55.845   Fe.pz-sp-van_ak.UPF<br>  Ti   47.867   Ti.pz-sp-van.UPF<br>ATOMIC_POSITIONS {crystal}<br> Sb    0.000000000         0.000000000         0.000000000<br> Sn    0.000000000         0.500000000         0.500000000<br> Sn    0.500000000         0.000000000         0.500000000<br> Sb    0.500000000         0.500000000         0.000000000<br> Fe    0.250000000         0.250000000         0.250000000<br> Fe    0.750000000         0.750000000         0.750000000<br> Fe    0.750000000         0.750000000         0.250000000<br> Fe    0.250000000         0.250000000         0.750000000<br> Fe    0.750000000         0.250000000         0.750000000<br> Fe    0.250000000         0.750000000         0.250000000<br> Fe    0.250000000         0.750000000         0.750000000<br> Fe    0.750000000         0.250000000         0.250000000<br> Ti    0.500000000         0.500000000         0.500000000<br> Ti    0.500000000         0.000000000         0.000000000<br> Ti    0.000000000         0.500000000         0.000000000<br> Ti    0.000000000         0.000000000         0.500000000<br> K_POINTS {automatic}<br>   2 2 2 0 0 0<br><br><br><br><br></b> <br></div></div></div>