<div dir="ltr"><div>Namaskar,<br></div><div>This is my input Scf file for BN <br></div><div><br></div><div><br></div><div>&CONTROL</div>                 calculation = 'scf',<br>                restart_mode = 'from_scratch',<br>                      outdir = './',<br>                  pseudo_dir = '../pseudo/',<br>                      prefix = 'BN',<br>                     tstress = .true.,<br>                     tprnfor = .true.<br> /<br> &SYSTEM<br>                       ibrav = 0<br>                         nat = 72<br>                        ntyp = 3<br>                     ecutwfc = 34<br>                     ecutrho = 440<br><br> /<br> &ELECTRONS<br>               conv_thr = 1.0D-8<br>               mixing_beta = 0.7<br><br> /<br><br><br>ATOMIC_SPECIES<br>  Be   9.0122    Be.pbe-n-rrkjus_psl.1.0.0.UPF<br>  B    10.711    B.pbe-n-rrkjus_psl.1.0.0.UPF<br><div>  N    14.006    N.pbe-n-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal<br>Be      0.00000000000000      0.44444400000000      0.25000000000000<br>Be     -0.00000000000000      0.55555600000000      0.75000000000000<br>Be      0.50000000000000      0.94444400000000      0.25000000000000<br>Be      0.50000000000000      0.05555600000000      0.75000000000000<br>B      0.33333300000000      0.11111100000000      0.25000000000000<br>B      0.66666700000000      0.88888900000000      0.75000000000000<br>B      0.66666700000000      0.11111100000000      0.25000000000000<br>B      0.33333300000000      0.88888900000000      0.75000000000000<br>B      0.83333300000000      0.61111100000000      0.25000000000000<br>B      0.16666700000000      0.38888900000000      0.75000000000000<br>B      0.16666700000000      0.61111100000000      0.25000000000000<br>B      0.83333300000000      0.38888900000000      0.75000000000000<br>B      0.33333300000000      0.22222200000000      0.75000000000000<br>B      0.66666700000000      0.77777800000000      0.25000000000000<br>B      0.66666700000000      0.22222200000000      0.75000000000000<br>B      0.33333300000000      0.77777800000000      0.25000000000000<br>B      0.83333300000000      0.72222200000000      0.75000000000000<br>B      0.16666700000000      0.27777800000000      0.25000000000000<br>B      0.16666700000000      0.72222200000000      0.75000000000000<br>B      0.83333300000000      0.27777800000000      0.25000000000000<br>B      0.66666700000000      0.44444400000000      0.25000000000000<br>B      0.33333300000000      0.55555600000000      0.75000000000000<br>B      0.33333300000000      0.44444400000000      0.25000000000000<br>B      0.66666700000000      0.55555600000000      0.75000000000000<br>B      0.16666700000000      0.94444400000000      0.25000000000000<br>B      0.83333300000000      0.05555600000000      0.75000000000000<br>B      0.83333300000000      0.94444400000000      0.25000000000000<br>B      0.16666700000000      0.05555600000000      0.75000000000000<br>B      0.00000000000000      0.11111100000000      0.25000000000000<br>B     -0.00000000000000      0.88888900000000      0.75000000000000<br>B      0.50000000000000      0.61111100000000      0.25000000000000<br>B      0.50000000000000      0.38888900000000      0.75000000000000<br>B      0.00000000000000      0.22222200000000      0.75000000000000<br>B    -0.00000000000000      0.77777800000000      0.25000000000000<br>B      0.50000000000000      0.72222200000000      0.75000000000000<br>B      0.50000000000000      0.27777800000000      0.25000000000000<br>N      0.00000000000000      0.44444400000000      0.75000000000000<br>N     -0.00000000000000      0.55555600000000      0.25000000000000<br>N      0.50000000000000      0.94444400000000      0.75000000000000<br>N     0.50000000000000      0.05555600000000      0.25000000000000<br>N      0.33333300000000      0.11111100000000      0.75000000000000<br>N      0.66666700000000      0.88888900000000      0.25000000000000<br>N      0.66666700000000      0.11111100000000      0.75000000000000<br>N      0.33333300000000      0.88888900000000      0.25000000000000<br>N      0.83333300000000      0.61111100000000      0.75000000000000<br>N      0.16666700000000      0.38888900000000      0.25000000000000<br>N      0.16666700000000      0.61111100000000      0.75000000000000<br>N      0.83333300000000      0.38888900000000      0.25000000000000<br>N      0.33333300000000      0.22222200000000      0.25000000000000<br>N      0.66666700000000      0.77777800000000      0.75000000000000</div><div>N      0.66666700000000      0.22222200000000      0.25000000000000<br>N      0.33333300000000      0.77777800000000      0.75000000000000<br>N     0.83333300000000      0.72222200000000      0.25000000000000<br>N      0.16666700000000      0.27777800000000      0.75000000000000<br>N      0.16666700000000      0.72222200000000      0.25000000000000<br>N     0.83333300000000      0.27777800000000      0.75000000000000<br>N      0.66666700000000      0.44444400000000      0.75000000000000<br>N      0.33333300000000      0.55555600000000      0.25000000000000<br>N      0.33333300000000      0.44444400000000      0.75000000000000<br>N      0.66666700000000      0.55555600000000      0.25000000000000<br>N      0.16666700000000      0.94444400000000      0.75000000000000<br>N      0.83333300000000      0.05555600000000      0.25000000000000<br>N      0.83333300000000      0.94444400000000      0.75000000000000<br>N     0.16666700000000      0.05555600000000      0.25000000000000<br>N      0.00000000000000      0.11111100000000      0.75000000000000<br>N     -0.00000000000000      0.88888900000000      0.25000000000000<br>N      0.50000000000000      0.61111100000000      0.75000000000000<br>N      0.50000000000000      0.38888900000000      0.25000000000000<br>N      0.00000000000000      0.22222200000000      0.25000000000000<br>N     -0.00000000000000      0.77777800000000      0.75000000000000<br>N      0.50000000000000      0.72222200000000      0.25000000000000<br>N      0.50000000000000      0.27777800000000      0.75000000000000<br><br>K_POINTS automatic<br>4  2  1   0 0 0<br><br>CELL_PARAMETERS<br>    14.17294593423796      0.00000000000000      0.00000000000000<br>     0.00000000000000     24.54826045402749      0.00000000000000<br>     0.00000000000000      0.00000000000000     22.67671349478074</div><div><br></div><div>It is showing convergence not achieved after 100 iterations</div><div>What am I supposed to change?<br></div><div><br><br></div></div>