<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>