<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>  Â  Â  Â  Â  Â  Â  Â  Â calculation = 'scf',<br>  Â  Â  Â  Â  Â  Â  Â  restart_mode = 'from_scratch',<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  outdir = './',<br>  Â  Â  Â  Â  Â  Â  Â  Â  pseudo_dir = '../pseudo/',<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  prefix = 'BN',<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â tstress = .true.,<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â tprnfor = .true.<br> /<br> &SYSTEM<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â ibrav = 0<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â nat = 72<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â  ntyp = 3<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â ecutwfc = 34<br>  Â  Â  Â  Â  Â  Â  Â  Â  Â  Â ecutrho = 440<br><br> /<br> &ELECTRONS<br>  Â  Â  Â  Â  Â  Â  Â conv_thr = 1.0D-8<br>  Â  Â  Â  Â  Â  Â  Â mixing_beta = 0.7<br><br> /<br><br><br>ATOMIC_SPECIES<br>  Be Â  9.0122 Â  Â Be.pbe-n-rrkjus_psl.1.0.0.UPF<br>  B Â  Â 10.711 Â  Â B.pbe-n-rrkjus_psl.1.0.0.UPF<br><div>  N Â  Â 14.006 Â  Â N.pbe-n-rrkjus_psl.1.0.0.UPF</div><div><br></div><div>ATOMIC_POSITIONS crystal<br>Be Â  Â  Â 0.00000000000000 Â  Â  Â 0.44444400000000 Â  Â  Â 0.25000000000000<br>Be Â  Â  -0.00000000000000 Â  Â  Â 0.55555600000000 Â  Â  Â 0.75000000000000<br>Be Â  Â  Â 0.50000000000000 Â  Â  Â 0.94444400000000 Â  Â  Â 0.25000000000000<br>Be Â  Â  Â 0.50000000000000 Â  Â  Â 0.05555600000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.33333300000000 Â  Â  Â 0.11111100000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.66666700000000 Â  Â  Â 0.88888900000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.66666700000000 Â  Â  Â 0.11111100000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.33333300000000 Â  Â  Â 0.88888900000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.83333300000000 Â  Â  Â 0.61111100000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.16666700000000 Â  Â  Â 0.38888900000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.16666700000000 Â  Â  Â 0.61111100000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.83333300000000 Â  Â  Â 0.38888900000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.33333300000000 Â  Â  Â 0.22222200000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.66666700000000 Â  Â  Â 0.77777800000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.66666700000000 Â  Â  Â 0.22222200000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.33333300000000 Â  Â  Â 0.77777800000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.83333300000000 Â  Â  Â 0.72222200000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.16666700000000 Â  Â  Â 0.27777800000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.16666700000000 Â  Â  Â 0.72222200000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.83333300000000 Â  Â  Â 0.27777800000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.66666700000000 Â  Â  Â 0.44444400000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.33333300000000 Â  Â  Â 0.55555600000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.33333300000000 Â  Â  Â 0.44444400000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.66666700000000 Â  Â  Â 0.55555600000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.16666700000000 Â  Â  Â 0.94444400000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.83333300000000 Â  Â  Â 0.05555600000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.83333300000000 Â  Â  Â 0.94444400000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.16666700000000 Â  Â  Â 0.05555600000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.00000000000000 Â  Â  Â 0.11111100000000 Â  Â  Â 0.25000000000000<br>B Â  Â  -0.00000000000000 Â  Â  Â 0.88888900000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.50000000000000 Â  Â  Â 0.61111100000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.50000000000000 Â  Â  Â 0.38888900000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.00000000000000 Â  Â  Â 0.22222200000000 Â  Â  Â 0.75000000000000<br>B Â  Â -0.00000000000000 Â  Â  Â 0.77777800000000 Â  Â  Â 0.25000000000000<br>B Â  Â  Â 0.50000000000000 Â  Â  Â 0.72222200000000 Â  Â  Â 0.75000000000000<br>B Â  Â  Â 0.50000000000000 Â  Â  Â 0.27777800000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.00000000000000 Â  Â  Â 0.44444400000000 Â  Â  Â 0.75000000000000<br>N Â  Â  -0.00000000000000 Â  Â  Â 0.55555600000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.50000000000000 Â  Â  Â 0.94444400000000 Â  Â  Â 0.75000000000000<br>N Â  Â  0.50000000000000 Â  Â  Â 0.05555600000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.33333300000000 Â  Â  Â 0.11111100000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.66666700000000 Â  Â  Â 0.88888900000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.66666700000000 Â  Â  Â 0.11111100000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.33333300000000 Â  Â  Â 0.88888900000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.83333300000000 Â  Â  Â 0.61111100000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.16666700000000 Â  Â  Â 0.38888900000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.16666700000000 Â  Â  Â 0.61111100000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.83333300000000 Â  Â  Â 0.38888900000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.33333300000000 Â  Â  Â 0.22222200000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.66666700000000 Â  Â  Â 0.77777800000000 Â  Â  Â 0.75000000000000</div><div>N Â  Â  Â 0.66666700000000 Â  Â  Â 0.22222200000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.33333300000000 Â  Â  Â 0.77777800000000 Â  Â  Â 0.75000000000000<br>N Â  Â  0.83333300000000 Â  Â  Â 0.72222200000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.16666700000000 Â  Â  Â 0.27777800000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.16666700000000 Â  Â  Â 0.72222200000000 Â  Â  Â 0.25000000000000<br>N Â  Â  0.83333300000000 Â  Â  Â 0.27777800000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.66666700000000 Â  Â  Â 0.44444400000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.33333300000000 Â  Â  Â 0.55555600000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.33333300000000 Â  Â  Â 0.44444400000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.66666700000000 Â  Â  Â 0.55555600000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.16666700000000 Â  Â  Â 0.94444400000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.83333300000000 Â  Â  Â 0.05555600000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.83333300000000 Â  Â  Â 0.94444400000000 Â  Â  Â 0.75000000000000<br>N Â  Â  0.16666700000000 Â  Â  Â 0.05555600000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.00000000000000 Â  Â  Â 0.11111100000000 Â  Â  Â 0.75000000000000<br>N Â  Â  -0.00000000000000 Â  Â  Â 0.88888900000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.50000000000000 Â  Â  Â 0.61111100000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.50000000000000 Â  Â  Â 0.38888900000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.00000000000000 Â  Â  Â 0.22222200000000 Â  Â  Â 0.25000000000000<br>N Â  Â  -0.00000000000000 Â  Â  Â 0.77777800000000 Â  Â  Â 0.75000000000000<br>N Â  Â  Â 0.50000000000000 Â  Â  Â 0.72222200000000 Â  Â  Â 0.25000000000000<br>N Â  Â  Â 0.50000000000000 Â  Â  Â 0.27777800000000 Â  Â  Â 0.75000000000000<br><br>K_POINTS automatic<br>4 Â 2 Â 1 Â  0 0 0<br><br>CELL_PARAMETERS<br>  Â  14.17294593423796 Â  Â  Â 0.00000000000000 Â  Â  Â 0.00000000000000<br>  Â  Â 0.00000000000000 Â  Â  24.54826045402749 Â  Â  Â 0.00000000000000<br>  Â  Â 0.00000000000000 Â  Â  Â 0.00000000000000 Â  Â  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>