<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: 12pt; color: #000000"><div>Hi all,</div><div>i used following input and changed ecut from 40 to 400, but total energy not converged yet.</div><div>can you help me?</div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>&CONTROL</div><div> calculation = "scf"</div><div> forc_conv_thr = 1.00000e-04</div><div> max_seconds = 8.64000e+04</div><div> nstep = 1000</div><div> outdir = "./out"</div><div> prefix = "S"</div><div> pseudo_dir = "./"</div><div> restart_mode = "from_scratch"</div><div> tprnfor = .TRUE.</div><div> tstress = .TRUE.</div><div> verbosity = "high"</div><div>/</div><div><br></div><div>&SYSTEM</div><div> a = </div><div> b = </div><div> c = </div><div> ibrav = </div><div> nat = 12</div><div> ntyp = 2</div><div> ecutrho = 400</div><div> ecutwfc = 40</div><div> input_dft = "BLYP"</div><div><span style="white-space: pre;" data-mce-style="white-space: pre;"> </span>vdw_corr = "Grimme-D3"</div><div>assume_isolated = "2D",</div><div><br></div><div>/</div><div><br></div><div>&ELECTRONS</div><div> conv_thr = 1.00000e-08</div><div> electron_maxstep = 200</div><div> mixing_beta = 7.00000e-01</div><div> startingpot = "atomic"</div><div> startingwfc = "atomic+random"</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div>4 4 1 0 0 0</div><div><br></div><div><br></div><div><br></div><div>ATOMIC_SPECIES</div><div><br></div><div><br></div><div>ATOMIC_POSITIONS {angstrom}</div><div><br></div><div> <img src="cid:82b9aaa1c6bd1349950675362557080b2b187578@zimbra" data-mce-src="cid:82b9aaa1c6bd1349950675362557080b2b187578@zimbra"></div><div><br></div><div><br></div><div><br></div><div><br></div><div><br></div><div>best regards,</div><div>sabike ghasemi, phd student, Damghan university</div><div><br></div></div></body></html>