<div dir="ltr"><div><div><div>Quick remarks:<br>1. do not set ecutrho > 4*ecutwfc for norm-conserving pseudopotentials<br></div>2. use "K_POINTS gamma" for k=0: it is faster and takes less memory<br></div>3. do not specify "nosym" unless you know what it does<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Dec 28, 2017 at 4:31 PM, Chemist <span dir="ltr"><<a href="mailto:mrbsmith58@gmail.com" target="_blank">mrbsmith58@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div><div><div><div><div><div><div>Hello,<br><br></div>I am attempting to run a hybrid scf calculation on a Pb doped V-oxide structure, and I have two questions. <br><br></div>1) In general, does my input file for such a calculation look correct? (input = below)<br><br></div>2) When running this calculation, I notice that my code crashes with the error "dexx is negative!". After doing some searching through the archives, The advice suggests to try different exxdiv_treatments - but this gives me a host of new problems, such as knowing which ecutvcut to use (and why), etc. <br><br></div>I am hoping that someone with expertise can help steer me in the correct direction. My input is below. The value for ecut was found by doing a convergence study at the gamma point. <br><br></div>Thank you for your time,<br></div>Best,</div><div><br></div>Brendan Smith<br></div>State University of New York at Buffalo, Ph.D Student, 2nd Year <br><div><div><div><div><div><div><div><div><br><br>&CONTROL<br> calculation = 'scf',<br> nstep = 50,<br> pseudo_dir = '/projects/academic/alexeyak/<wbr>brendan/PSEDUO/norm_<wbr>conserving/non_rel/',<br> outdir = './',<br> prefix = 'x',<br> disk_io = 'low',<br>/<br><br>&SYSTEM<br> ibrav = 0,<br> nat = 46,<br> ntyp = 3,<br> nspin = 1,<br> nbnd = 235,<br> ecutwfc = 90,<br> ecutrho = 720,<br> occupations = 'smearing',<br> smearing = 'gaussian',<br> degauss = 0.005,<br> nosym = .true.,<br> input_dft = 'PBE0'<br>/<br><br>&ELECTRONS<br> electron_maxstep = 300,<br> conv_thr = 1.D-7,<br> mixing_beta = 0.35,<br>/<br><br>ATOMIC_SPECIES<br> Pb 207.2 Pb.pbe-mt_fhi.UPF<br> V 50.9415 V.pbe-mt_fhi.UPF<br> O 15.9994 O.pbe-mt_fhi.UPF<br><br>K_POINTS automatic<br> 1 1 1 0 0 0<br><br>CELL_PARAMETERS angstrom<br> 15.4779996872 0.0000000000 0.0000000000<br> 0.0000000000 3.6440000534 0.0000000000<br> -3.3441298425 0.0000000000 9.5546809225<br><br>ATOMIC_POSITIONS angstrom<br>Pb -1.252373291 0.000000000 3.769703925<br>Pb 13.386243452 0.000000000 5.784976998<br>Pb 6.486626236 1.822000027 3.769703925<br>Pb 5.647243147 1.822000027 5.784976998<br>V 4.861534709 0.000000000 0.938269674<br>V 7.272335672 0.000000000 8.616411034<br>V 12.600534091 1.822000027 0.938269674<br>V -0.466664633 1.822000027 8.616411034<br>V 1.427260535 0.000000000 1.105476574<br>V 10.706608873 0.000000000 8.449204278<br>V 9.166260840 1.822000027 1.105476574<br>V 2.967609491 1.822000027 8.449204278<br>V 3.038442017 0.000000000 3.899265370<br>V 9.095428288 0.000000000 5.655415552<br>V 10.777441400 1.822000027 3.899265370<br>V 1.356427984 1.822000027 5.655415552<br>O 0.000000000 0.000000000 0.000000000<br>O 7.738999844 1.822000027 0.000000000<br>O 12.419713211 0.000000000 0.481555919<br>O -0.285843304 0.000000000 9.073124825<br>O 4.680713367 1.822000027 0.481555919<br>O 7.453156540 1.822000027 9.073124825<br>O 9.548904122 0.000000000 0.741443261<br>O 2.584965723 0.000000000 8.813237661<br>O 1.809904278 1.822000027 0.741443261<br>O 10.323965566 1.822000027 8.813237661<br>O 6.011811013 0.000000000 2.064766617<br>O 6.122059193 0.000000000 7.489914590<br>O 13.750810395 1.822000027 2.064766617<br>O -1.616941112 1.822000027 7.489914590<br>O 3.327103622 0.000000000 2.120183708<br>O 8.806766173 0.000000000 7.434497357<br>O 11.066103466 1.822000027 2.120183708<br>O 1.067766329 1.822000027 7.434497357<br>O 0.784110151 0.000000000 2.606516942<br>O 11.349759479 0.000000000 6.948164266<br>O 8.523110110 1.822000027 2.606516942<br>O 3.610759635 1.822000027 6.948164266<br>O 10.287975715 0.000000000 4.055961942<br>O 1.845894129 0.000000000 5.498718980<br>O 2.548975872 1.822000027 4.055961942<br>O 9.584893973 1.822000027 5.498718980<br>O 4.533116432 0.000000000 4.489744680<br>O 7.600753412 0.000000000 5.064936242<br>O 12.272116276 1.822000027 4.489744680<br>O -0.138246431 1.822000027 5.064936242<br><br></div></div></div></div></div></div></div></div></div>
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