<div dir="ltr"><div>Thank you so much for your previous help!</div><div>Unfortunately, I can not understand why my calculations are <br></div><div>not converged after 500 iterations. I would appreciate any suggestions. <br></div><div><br></div><div>Here is the input file:</div><div>&SYSTEM<br> a                         =  1.71960e+01<br> c                         =  2.86600e+00<br> degauss                   =  1.00000e-02<br> ecutrho                   =  2.25000e+02<br> ecutwfc                   =  2.50000e+01<br> ibrav                     = 6<br> nat                       = 72<br> nspin                     = 2<br> ntyp                      = 1<br> occupations               = "smearing"<br> smearing                  = "gaussian"<br> starting_magnetization(1) =  2.00000e-01<br>/<br><br>&ELECTRONS<br>    conv_thr         =  1.00000e-06<br>    mixing_beta      =  4.00000e-01<br>    startingpot      = "atomic"<br>    startingwfc      = "atomic+random"<br>    electron_maxstep = 500<br>/<br><br>K_POINTS {automatic}<br>  1  1  4  0  0  0<br><br>ATOMIC_SPECIES<br> Fe   55.84500   Fe.pbe-nd-rrkjus.UPF</div><div><br></div><div>Here is the output file:</div><div><br></div><div> total cpu time spent up to now is    25320.4 secs<br><br>     total energy              =   -4014.43273438 Ry<br>     Harris-Foulkes estimate   =   -4019.03976660 Ry<br>     estimated scf accuracy    <     107.80953677 Ry<br><br>     total magnetization       =   116.00 Bohr mag/cell<br>     absolute magnetization    =   126.27 Bohr mag/cell<br><br>     End of self-consistent calculation<br><br>     convergence NOT achieved after 500 iterations: stopping</div><div><br></div></div>