<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false">Dear all</div><div dir="ltr" data-setdir="false">Greeting </div><div dir="ltr" data-setdir="false">'m facing convergence issue with Nitro-phenol adsorbed on slab surface, SCF aren't converging </div><div dir="ltr" data-setdir="false">Can you help me please ?</div><div dir="ltr" data-setdir="false">Below is the input and output file:</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div><div>&CONTROL</div><div> calculation = "relax"</div><div><span style="white-space: pre-wrap;"> </span>prefix = 'xx'</div><div> outdir = '/scratch'</div><div> pseudo_dir = 'xx/'</div><div><span style="white-space: pre-wrap;"> </span>restart_mode = 'from_scratch'</div><div> forc_conv_thr = 1.0e-03</div><div><span style="white-space: pre-wrap;"> </span>etot_conv_thr<span style="white-space: pre-wrap;"> </span>=<span style="white-space: pre-wrap;"> </span>1e-04</div><div> nstep = 999</div><div> tprnfor = .TRUE.</div><div><br></div><div>/</div><div><br></div><div>&SYSTEM</div><div><span style="white-space: pre-wrap;"> </span>ibrav = 0</div><div> ecutrho = 270</div><div> ecutwfc = 33</div><div> nat = 177</div><div> ntyp = 6</div><div><span style="white-space: pre-wrap;"> </span>occupations='smearing',smearing='gaussian',degauss=0.005</div><div><span style="white-space: pre-wrap;"> </span>vdw_corr<span style="white-space: pre-wrap;"> </span>=<span style="white-space: pre-wrap;"> </span>'DFT-D3'</div><div> nspin = 2</div><div> starting_magnetization(5) = 0.1</div><div><span style="white-space: pre-wrap;"> </span></div><div>/</div><div>&ELECTRONS</div><div> conv_thr =<span style="white-space: pre-wrap;"> </span>1e-06</div><div> electron_maxstep = 9999</div><div><span style="white-space: pre-wrap;"> </span>mixing_mode<span style="white-space: pre-wrap;"> </span>='local-TF'</div><div> mixing_beta = 0.3</div><div><br></div><div>/</div><div><br></div><div>&IONS</div><div>/</div><div><br></div><div>K_POINTS {automatic}</div><div>2 2 1 0 0 0</div><div>ATOMIC_SPECIES</div><div>C 12.011 C.pbesol-n-kjpaw_psl.1.0.0.UPF</div><div>H<span style="white-space: pre-wrap;"> </span>1.00784<span style="white-space: pre-wrap;"> </span>H.pbesol-rrkjus_psl.0.1.UPF</div><div>O <span style="white-space: pre-wrap;"> </span>15.9999 O.pbesol-n-kjpaw_psl.1.0.0.UPF</div><div>N 14.0067 N.pz-n-rrkjus_psl.0.1.UPF</div><div>Ni<span style="white-space: pre-wrap;"> </span>58.69340<span style="white-space: pre-wrap;"> </span>Ni.pbesol-n-kjpaw_psl.0.1.UPF</div><div>P<span style="white-space: pre-wrap;"> </span>30.97376<span style="white-space: pre-wrap;"> </span>P.pbesol-n-kjpaw_psl.1.0.0.UPF</div><div>CELL_PARAMETERS {angstrom}</div><div> 17.5769996643 0.0000000000 0.0000000000</div><div> -8.7884998322 15.2221282316 0.0000000000</div><div> 0.0000000000 0.0000000000 25.0729999542</div><div>ATOMIC_POSITIONS {angstrom}</div><div>C 3.054882394 6.300134289 6.549819575</div><div>C 4.457702885 5.665371911 6.572385284</div><div>C 5.707515243 6.562716023 6.634566330</div><div>C 5.554244145 8.094367043 6.674934132</div><div>C 4.151598877 8.729738679 6.649610385</div><div>C 2.900556291 7.831785309 6.588933520</div><div>H 6.479584731 8.758508557 6.723324982</div><div>H 6.746052994 6.093113470 6.651867030</div><div>H 2.129453542 5.635840800 6.504688159</div><div>H 3.261412362 10.504486053 7.477019192</div><div>H 4.570986483 4.531475416 6.543050386</div><div>O 4.005710191 10.231857681 6.700257880</div><div>O 0.326316983 7.574987674 6.507195875</div><div>O 1.359756768 9.917825144 6.601971252</div><div>N 1.520761772 8.447063668 6.566367811</div><div>P 0.000000000 3.382661391 1.690923196</div><div>P 0.000000000 3.382661391 5.073019911</div><div>P 2.929470697 1.691330695 1.690923196</div><div>P 2.929470697 1.691330695 5.073019911</div><div>P 0.000000000 0.000000000 0.000000000 0 0 0</div><div>P 0.000000000 0.000000000 3.382097089</div><div>P 5.858941393 3.382661391 1.690923196</div><div>P 5.858941393 3.382661391 5.073019911</div><div>P 8.788587575 1.691330695 1.690923196</div><div>P 8.788587575 1.691330695 5.073019911</div><div>P 5.858941393 0.000000000 0.000000000 0 0 0</div><div>P 5.858941393 0.000000000 3.382097089</div><div>P 11.718058271 3.382661391 1.690923196</div><div>P 11.718058271 3.382661391 5.073019911</div><div>P 14.647529492 1.691330695 1.690923196</div><div>P 14.647529492 1.691330695 5.073019911</div><div>P 11.718058795 0.000000000 0.000000000 0 0 0</div><div>P 11.718058795 0.000000000 3.382097089</div><div>P -2.929558439 8.456805451 1.690923196</div><div>P -2.929558439 8.456805451 5.073019911</div><div>P 0.000000000 6.765322781 1.690923196</div><div>P 0.000000000 6.765322781 5.073019911</div><div>P -2.929470697 5.073992086 0.000000000 0 0 0</div><div>P -2.929470697 5.073992086 3.382097089</div><div>P 2.929382954 8.456805451 1.690923196</div><div>P 2.929382954 8.456805451 5.073019911</div><div>P 5.859116878 6.765322781 1.690923196</div><div>P 5.859116878 6.765322781 5.073019911</div><div>P 2.929470697 5.073992086 0.000000000 0 0 0</div><div>P 2.929470697 5.073992086 3.382097089</div><div>P 8.788499832 8.456805451 1.690923196</div><div>P 8.788499832 8.456805451 5.073019911</div><div>P 11.718058795 6.765322781 1.690923196</div><div>P 11.718058795 6.765322781 5.073019911</div><div>P 8.788588098 5.073992086 0.000000000 0 0 0</div><div>P 8.788588098 5.073992086 3.382097089</div><div>P -5.859029397 13.530797990 1.690923196</div><div>P -5.859029397 13.530797990 5.073019911</div><div>P -2.929558439 11.839466841 1.690923196</div><div>P -2.929558439 11.839466841 5.073019911</div><div>P -5.859029397 10.148136600 0.000000000 0 0 0</div><div>P -5.859029397 10.148136600 3.382097089</div><div>P -0.000088004 13.530797990 1.690923196</div><div>P -0.000088004 13.530797990 5.073019911</div><div>P 2.929558439 11.839466841 1.690923196</div><div>P 2.929558439 11.839466841 5.073019911</div><div>P -0.000088004 10.148136600 0.000000000 0 0 0</div><div>P -0.000088004 10.148136600 3.382097089</div><div>P 5.859028874 13.530797990 1.690923196</div><div>P 5.859028874 13.530797990 5.073019911</div><div>P 8.788500356 11.839466841 1.690923196</div><div>P 8.788500356 11.839466841 5.073019911</div><div>P 5.859029397 10.148136600 0.000000000 0 0 0</div><div>P 5.859029397 10.148136600 3.382097089</div><div>Ni 1.508633934 0.000000000 1.690923196</div><div>Ni 1.508633934 0.000000000 5.073019911</div><div>Ni -0.754316967 1.306515312 1.690923196</div><div>Ni -0.754316967 1.306515312 5.073019911</div><div>Ni 2.175153729 3.767476774 1.690923196</div><div>Ni 2.175153729 3.767476774 5.073019911</div><div>Ni 3.490264791 0.000000000 0.000000000 0 0 0</div><div>Ni 3.490264791 0.000000000 3.382097089</div><div>Ni -1.745132395 3.022657975 0.000000000 0 0 0</div><div>Ni -1.745132395 3.022657975 3.382097089</div><div>Ni 1.184426175 2.051486312 0.000000000 0 0 0</div><div>Ni 1.184426175 2.051486312 3.382097089</div><div>Ni 7.367750812 0.000000000 1.690923196</div><div>Ni 7.367750812 0.000000000 5.073019911</div><div>Ni 5.104624426 1.306515312 1.690923196</div><div>Ni 5.104624426 1.306515312 5.073019911</div><div>Ni 8.034094599 3.767476774 1.690923196</div><div>Ni 8.034094599 3.767476774 5.073019911</div><div>Ni 9.349205922 0.000000000 0.000000000 0 0 0</div><div>Ni 9.349205922 0.000000000 3.382097089</div><div>Ni 4.113808998 3.022657975 0.000000000 0 0 0</div><div>Ni 4.113808998 3.022657975 3.382097089</div><div>Ni 7.043367568 2.051486312 0.000000000 0 0 0</div><div>Ni 7.043367568 2.051486312 3.382097089</div><div>Ni 13.226692205 0.000000000 1.690923196</div><div>Ni 13.226692205 0.000000000 5.073019911</div><div>Ni 10.963741828 1.306515312 1.690923196</div><div>Ni 10.963741828 1.306515312 5.073019911</div><div>Ni 13.893212524 3.767476774 1.690923196</div><div>Ni 13.893212524 3.767476774 5.073019911</div><div>Ni 15.208147839 0.000000000 0.000000000 0 0 0</div><div>Ni 15.208147839 0.000000000 3.382097089</div><div>Ni 9.972926400 3.022657975 0.000000000 0 0 0</div><div>Ni 9.972926400 3.022657975 3.382097089</div><div>Ni 12.902308437 2.051486312 0.000000000 0 0 0</div><div>Ni 12.902308437 2.051486312 3.382097089</div><div>Ni -1.420836762 5.073992086 1.690923196</div><div>Ni -1.420836762 5.073992086 5.073019911</div><div>Ni -3.683875406 6.380659372 1.690923196</div><div>Ni -3.683875406 6.380659372 5.073019911</div><div>Ni -0.754316705 8.841468406 1.690923196</div><div>Ni -0.754316705 8.841468406 5.073019911</div><div>Ni 0.560794094 5.073992086 0.000000000 0 0 0</div><div>Ni 0.560794094 5.073992086 3.382097089</div><div>Ni -4.674602961 8.096649834 0.000000000 0 0 0</div><div>Ni -4.674602961 8.096649834 3.382097089</div><div>Ni -1.745044522 7.125478398 0.000000000 0 0 0</div><div>Ni -1.745044522 7.125478398 3.382097089</div><div>Ni 4.438280116 5.073992086 1.690923196</div><div>Ni 4.438280116 5.073992086 5.073019911</div><div>Ni 2.175065987 6.380659372 1.690923196</div><div>Ni 2.175065987 6.380659372 5.073019911</div><div>Ni 5.104624164 8.841468406 1.690923196</div><div>Ni 5.104624164 8.841468406 5.073019911</div><div>Ni 6.419735225 5.073992086 0.000000000 0 0 0</div><div>Ni 6.419735225 5.073992086 3.382097089</div><div>Ni 1.184338432 8.096649834 0.000000000 0 0 0</div><div>Ni 1.184338432 8.096649834 3.382097089</div><div>Ni 4.113896871 7.125478398 0.000000000 0 0 0</div><div>Ni 4.113896871 7.125478398 3.382097089</div><div>Ni 10.297221509 5.073992086 1.690923196</div><div>Ni 10.297221509 5.073992086 5.073019911</div><div>Ni 8.034183389 6.380659372 1.690923196</div><div>Ni 8.034183389 6.380659372 5.073019911</div><div>Ni 10.963742090 8.841468406 1.690923196</div><div>Ni 10.963742090 8.841468406 5.073019911</div><div>Ni 12.278677142 5.073992086 0.000000000 0 0 0</div><div>Ni 12.278677142 5.073992086 3.382097089</div><div>Ni 7.043455834 8.096649834 0.000000000 0 0 0</div><div>Ni 7.043455834 8.096649834 3.382097089</div><div>Ni 9.972837740 7.125478398 0.000000000 0 0 0</div><div>Ni 9.972837740 7.125478398 3.382097089</div><div>Ni -4.350395463 10.148136600 1.690923196</div><div>Ni -4.350395463 10.148136600 5.073019911</div><div>Ni -6.613346103 11.454651458 1.690923196</div><div>Ni -6.613346103 11.454651458 5.073019911</div><div>Ni -3.683875668 13.915613373 1.690923196</div><div>Ni -3.683875668 13.915613373 5.073019911</div><div>Ni -2.368764607 10.148136600 0.000000000 0 0 0</div><div>Ni -2.368764607 10.148136600 3.382097089</div><div>Ni -7.604073919 13.170642373 0.000000000 0 0 0</div><div>Ni -7.604073919 13.170642373 3.382097089</div><div>Ni -4.674514957 12.199470030 0.000000000 0 0 0</div><div>Ni -4.674514957 12.199470030 3.382097089</div><div>Ni 1.508721415 10.148136600 1.690923196</div><div>Ni 1.508721415 10.148136600 5.073019911</div><div>Ni -0.754404710 11.454651458 1.690923196</div><div>Ni -0.754404710 11.454651458 5.073019911</div><div>Ni 2.175065201 13.915613373 1.690923196</div><div>Ni 2.175065201 13.915613373 5.073019911</div><div>Ni 3.490176524 10.148136600 0.000000000 0 0 0</div><div>Ni 3.490176524 10.148136600 3.382097089</div><div>Ni -1.745132526 13.170642373 0.000000000 0 0 0</div><div>Ni -1.745132526 13.170642373 3.382097089</div><div>Ni 1.184426437 12.199470030 0.000000000 0 0 0</div><div>Ni 1.184426437 12.199470030 3.382097089</div><div>Ni 7.367662808 10.148136600 1.690923196</div><div>Ni 7.367662808 10.148136600 5.073019911</div><div>Ni 5.104712692 11.454651458 1.690923196</div><div>Ni 5.104712692 11.454651458 5.073019911</div><div>Ni 8.034183127 13.915613373 1.690923196</div><div>Ni 8.034183127 13.915613373 5.073019911</div><div>Ni 9.349118441 10.148136600 0.000000000 0 0 0</div><div>Ni 9.349118441 10.148136600 3.382097089</div><div>Ni 4.113984876 13.170642373 0.000000000 0 0 0</div><div>Ni 4.113984876 13.170642373 3.382097089</div><div>Ni 7.043367306 12.199470030 0.000000000 0 0 0</div><div>Ni 7.043367306 12.199470030 3.382097089</div></div><div><br></div><div><br></div><div dir="ltr" data-setdir="false">output file:</div><div dir="ltr" data-setdir="false">..</div><div dir="ltr" data-setdir="false">...</div><div dir="ltr" data-setdir="false">...</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div><div> iteration #933 ecut= 33.00 Ry beta= 0.30</div><div> Davidson diagonalization with overlap</div><div> ethr = 3.14E-05, avg # of iterations = 19.1</div><div><br></div><div> negative rho (up, down): 8.545E+01 6.762E+01</div><div><br></div><div> total cpu time spent up to now is 259192.8 secs</div><div><br></div><div> total energy = -22934.28086707 Ry</div><div> estimated scf accuracy < 312.29338641 Ry</div><div><br></div><div> total magnetization = 0.83 Bohr mag/cell</div><div> absolute magnetization = 11.11 Bohr mag/cell</div><div><br></div><div> iteration #934 ecut= 33.00 Ry beta= 0.30</div><div> Davidson diagonalization with overlap</div></div><br></div><div dir="ltr" data-setdir="false"><br></div><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Omer elmutasim</div><div dir="ltr" data-setdir="false">Researcher</div><div dir="ltr" data-setdir="false">Khalifa university , UAE</div></div></body></html>