Dear QE users, Please have a look at the scf file and suggest measures so as it could get converge
&control calculation = 'scf', restart_mode = 'from_scratch', prefix = 'NiCrSi', pseudo_dir = '/home/sohail/pseudo', outdir = './OUT', / &system ibrav = 2, a = 19.4833805946, b = 19.4833805946, c = 19.4833805946, cosAB = 0.0, cosBC = 0.0, cosAC = 0.0, nat = 3, ntyp = 3, ecutwfc = 75, ecutrho = 300, nbnd = 25, occupations = 'smearing', smearing = 'gaussian', degauss = 0.001, / &electrons mixing_beta = 0.3, conv_thr = 1.0d-9, electron_maxstep = 999, / ATOMIC_SPECIES Cr 51.99 Cr.pbe-sp-van.UPF Si 28.08 Si.pbe-n-van.UPF Ni 58.69 Ni.pbe-nd-rrkjus.UPF ATOMIC_POSITIONS {alat} Cr 0.00000000 0.00000000 0.00000000 Si 0.50000000 0.50000000 0.50000000 Ni 0.25000000 0.25000000 0.25000000 K_POINTS AUTOMATIC 16 16 16 0 0 0 --------------------------------------------------------------------- Sohail Ahmad Department of Physics King Khalid University Saudi Arabia -------------------------------------------------------------------- _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users