Namaste Neeraj Ji, There are many reasons for the failed convergence. Some of them are because of the small values of ecut/ecutrho you are using, k-mesh that may not be enough and sometimes you need to decrease mixing_beta too.
I hope working on these parameters may help you. Best wishes, Hari Paudyal On Sat, Aug 8, 2020 at 3:59 AM Neeraj Kulhari <neerajkulhari041...@gmail.com> wrote: > Namaskar, > This is my input Scf file for BN > > > &CONTROL > calculation = 'scf', > restart_mode = 'from_scratch', > outdir = './', > pseudo_dir = '../pseudo/', > prefix = 'BN', > tstress = .true., > tprnfor = .true. > / > &SYSTEM > ibrav = 0 > nat = 72 > ntyp = 3 > ecutwfc = 34 > ecutrho = 440 > > / > &ELECTRONS > conv_thr = 1.0D-8 > mixing_beta = 0.7 > > / > > > ATOMIC_SPECIES > Be 9.0122 Be.pbe-n-rrkjus_psl.1.0.0.UPF > B 10.711 B.pbe-n-rrkjus_psl.1.0.0.UPF > N 14.006 N.pbe-n-rrkjus_psl.1.0.0.UPF > > ATOMIC_POSITIONS crystal > Be 0.00000000000000 0.44444400000000 0.25000000000000 > Be -0.00000000000000 0.55555600000000 0.75000000000000 > Be 0.50000000000000 0.94444400000000 0.25000000000000 > Be 0.50000000000000 0.05555600000000 0.75000000000000 > B 0.33333300000000 0.11111100000000 0.25000000000000 > B 0.66666700000000 0.88888900000000 0.75000000000000 > B 0.66666700000000 0.11111100000000 0.25000000000000 > B 0.33333300000000 0.88888900000000 0.75000000000000 > B 0.83333300000000 0.61111100000000 0.25000000000000 > B 0.16666700000000 0.38888900000000 0.75000000000000 > B 0.16666700000000 0.61111100000000 0.25000000000000 > B 0.83333300000000 0.38888900000000 0.75000000000000 > B 0.33333300000000 0.22222200000000 0.75000000000000 > B 0.66666700000000 0.77777800000000 0.25000000000000 > B 0.66666700000000 0.22222200000000 0.75000000000000 > B 0.33333300000000 0.77777800000000 0.25000000000000 > B 0.83333300000000 0.72222200000000 0.75000000000000 > B 0.16666700000000 0.27777800000000 0.25000000000000 > B 0.16666700000000 0.72222200000000 0.75000000000000 > B 0.83333300000000 0.27777800000000 0.25000000000000 > B 0.66666700000000 0.44444400000000 0.25000000000000 > B 0.33333300000000 0.55555600000000 0.75000000000000 > B 0.33333300000000 0.44444400000000 0.25000000000000 > B 0.66666700000000 0.55555600000000 0.75000000000000 > B 0.16666700000000 0.94444400000000 0.25000000000000 > B 0.83333300000000 0.05555600000000 0.75000000000000 > B 0.83333300000000 0.94444400000000 0.25000000000000 > B 0.16666700000000 0.05555600000000 0.75000000000000 > B 0.00000000000000 0.11111100000000 0.25000000000000 > B -0.00000000000000 0.88888900000000 0.75000000000000 > B 0.50000000000000 0.61111100000000 0.25000000000000 > B 0.50000000000000 0.38888900000000 0.75000000000000 > B 0.00000000000000 0.22222200000000 0.75000000000000 > B -0.00000000000000 0.77777800000000 0.25000000000000 > B 0.50000000000000 0.72222200000000 0.75000000000000 > B 0.50000000000000 0.27777800000000 0.25000000000000 > N 0.00000000000000 0.44444400000000 0.75000000000000 > N -0.00000000000000 0.55555600000000 0.25000000000000 > N 0.50000000000000 0.94444400000000 0.75000000000000 > N 0.50000000000000 0.05555600000000 0.25000000000000 > N 0.33333300000000 0.11111100000000 0.75000000000000 > N 0.66666700000000 0.88888900000000 0.25000000000000 > N 0.66666700000000 0.11111100000000 0.75000000000000 > N 0.33333300000000 0.88888900000000 0.25000000000000 > N 0.83333300000000 0.61111100000000 0.75000000000000 > N 0.16666700000000 0.38888900000000 0.25000000000000 > N 0.16666700000000 0.61111100000000 0.75000000000000 > N 0.83333300000000 0.38888900000000 0.25000000000000 > N 0.33333300000000 0.22222200000000 0.25000000000000 > N 0.66666700000000 0.77777800000000 0.75000000000000 > N 0.66666700000000 0.22222200000000 0.25000000000000 > N 0.33333300000000 0.77777800000000 0.75000000000000 > N 0.83333300000000 0.72222200000000 0.25000000000000 > N 0.16666700000000 0.27777800000000 0.75000000000000 > N 0.16666700000000 0.72222200000000 0.25000000000000 > N 0.83333300000000 0.27777800000000 0.75000000000000 > N 0.66666700000000 0.44444400000000 0.75000000000000 > N 0.33333300000000 0.55555600000000 0.25000000000000 > N 0.33333300000000 0.44444400000000 0.75000000000000 > N 0.66666700000000 0.55555600000000 0.25000000000000 > N 0.16666700000000 0.94444400000000 0.75000000000000 > N 0.83333300000000 0.05555600000000 0.25000000000000 > N 0.83333300000000 0.94444400000000 0.75000000000000 > N 0.16666700000000 0.05555600000000 0.25000000000000 > N 0.00000000000000 0.11111100000000 0.75000000000000 > N -0.00000000000000 0.88888900000000 0.25000000000000 > N 0.50000000000000 0.61111100000000 0.75000000000000 > N 0.50000000000000 0.38888900000000 0.25000000000000 > N 0.00000000000000 0.22222200000000 0.25000000000000 > N -0.00000000000000 0.77777800000000 0.75000000000000 > N 0.50000000000000 0.72222200000000 0.25000000000000 > N 0.50000000000000 0.27777800000000 0.75000000000000 > > K_POINTS automatic > 4 2 1 0 0 0 > > CELL_PARAMETERS > 14.17294593423796 0.00000000000000 0.00000000000000 > 0.00000000000000 24.54826045402749 0.00000000000000 > 0.00000000000000 0.00000000000000 22.67671349478074 > > It is showing convergence not achieved after 100 iterations > What am I supposed to change? 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