<div dir="ltr">Dear QE users<div><br></div><div><b>Summary:</b> I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think this may have some thing to do with the errors.<br></div><div><br></div><div><b>General:</b></div><div>I am using QE 5.1 on Ubuntu 12.04 LTS The pseudopotentials I am using are:<div><br></div><div><div>Li.pbe-s-kjpaw_psl.0.2.1.UPF</div><div>Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div><div>O.pbe-n-kjpaw_psl.0.1.UPF</div><div><br></div><div>The general script I use to make my input files and run them is:</div><div><br></div><div><br></div></div><blockquote style="margin:0px 0px 0px 40px;border:none;padding:0px"><div><div><div>#!/bin/bash</div></div></div><div><div><div>##################################################</div></div></div><div><div><div># This is a e-cut convergence for a wave function</div></div></div><div><div><div># of a cell of LiFeO2. $ECUT is in Ry.</div></div></div><div><div><div>##################################################</div></div></div><div><div><div><br></div></div></div><div><div><div>for ECUT in 50 70 80 90 100 110 120 130 140 150 160</div></div></div><div><div><div>do</div></div></div><div><div><div>rm -rf ./scratch/*</div></div></div><div><div><div>cat > LiFeO2_ec$ECUT.in << EOF</div></div></div><div><div><div> &CONTROL</div></div></div><div><div><div> title = 'LiFeO2ECUTtest',</div></div></div><div><div><div> calculation = 'vc-relax',</div></div></div><div><div><div> pseudo_dir = '../pot',</div></div></div><div><div><div> outdir = './scratch',</div></div></div><div><div><div> prefix = 'lifeo2ecut',</div></div></div><div><div><div> etot_conv_thr = 1.0D-5,</div></div></div><div><div><div> forc_conv_thr = 1.0D-4</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div> &SYSTEM</div></div></div><div><div><div> ibrav = 8,</div></div></div><div><div><div> a = 5.51600,</div></div></div><div><div><div> b = 6.41390,</div></div></div><div><div><div> c = 5.07890,</div></div></div><div><div><div> nat = 16,</div></div></div><div><div><div> ntyp = 3,</div></div></div><div><div><div> starting_magnetization(1) = 0,</div></div></div><div><div><div> starting_magnetization(2) = 6,</div></div></div><div><div><div> starting_magnetization(3) = 0,</div></div></div><div><div><div> ecutwfc = $ECUT,</div></div></div><div><div><div> nspin = 2,</div></div></div><div><div><div> occupations = 'smearing',</div></div></div><div><div><div> smearing = 'gaussian',</div></div></div><div><div><div> degauss = 2.0D-2</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div> &ELECTRONS</div></div></div><div><div><div> mixing_beta = 0.7,</div></div></div><div><div><div> electron_maxstep = 200,</div></div></div><div><div><div> conv_thr = 1.D-8</div></div></div><div><div><div> /</div></div></div><div><div><div> &IONS</div></div></div><div><div><div> ion_dynamics = 'bfgs'</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div> &CELL</div></div></div><div><div><div> cell_dynamics = 'bfgs',</div></div></div><div><div><div> cell_dofree = 'xyz'</div></div></div><div><div><div> /</div></div></div><div><div><div><br></div></div></div><div><div><div>ATOMIC_SPECIES</div></div></div><div><div><div> Li 6.94 Li.pbe-s-kjpaw_psl.0.2.1.UPF</div></div></div><div><div><div> Fe 55.845 Fe.pbe-spn-kjpaw_psl.0.2.1.UPF</div></div></div><div><div><div> O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF</div></div></div><div><div><br></div><div>ATOMIC_POSITIONS (crystal)</div><div>...</div><div>...</div><div>..</div><div><br></div><div><br></div><div>K_POINTS (gamma)</div><div><br></div><div>EOF</div><div><br></div><div>echo $ECUT running...</div><div><br></div><div>mpirun -np 4 pw.x -nt 4 -nd 4 <LiFeO2_ec$ECUT.in> LiFeO2_ec$ECUT.out</div><div><br></div><div>echo $ECUT finished</div></div></blockquote> <div>I am essentially just running my LiFeO2 variable cell relaxtion at 50, 70, 80, 90, 100, 110, 120, 130, 140, 150, and 160 Ry.<br><div><br></div><div>My problems are arising from some of the individual calculations not completing properly.<br></div><div><br></div><div>Wave-function cut-offs of 50 Ry and 70 Ry do not converge electronically (the calculation reaches the max electron step w/o converging) which makes sense because they are small basis sets comparatively.</div><div>The calculation for a cut-off 80 Ry does converge. However, for a cut-off 90, the relaxtion converges, but for the final single point calculation done at the end with the new cell parameters, the calculation stops with the error:</div><div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine ggen (2):</div><div> g-vectors missing !</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div><br></div><div>the cut-offs of 100, 110, 120, and 130 all work fine, but the the calculation with a wave function cut-off of 140 Ry again gives me the same "g-vectors missing" error. Then for a cut-off of 150 Ry, the calculation will again not converge electronically, but the calculation will converge with a wave-function cut-off of 160 Ry. </div><div><br></div><div><br></div><div>The suggested wave-function and density cut-off for Lithium are 78 and 355 Ry respectively, and for Oxygen it is 47 and 187 Ry. While for Iron it is 64 and 782 Ry(???)<br></div><div>So it makes sense as why a wave-function cut-off of 50 and 70 Ry would not converge, but I am not entirely sure why there are problems at 90, 140, and 150 Ry. I have not changed the default density cut-off yet, so the density cut-off for eat calculation is just 4x the wave-function cut-off at this point.</div><div><br></div><div>I haven't done much with the density cut-off, but I think that might be where some of the issues are coming from. The suggested cut-offs for Lithium and Oxygen seem normal, but the density cut-off for Iron seems really really high. It is about 13x higher than the wave function cut-off. Is it supposed to be this high, or is it a typo. I have tried doing a calculation with this high of a density cut-off, and It either takes too long or gives me a "too many g-vectors" error. There just seems like there is something off about the Iron PAW potential that I am not getting.</div><div><br></div><div>Any help would be appreciated.</div><div><br></div><div>I have atompaw compiled so I'm not gonna shy away from making a new potential, but I am not well versed in making psuedopotentials and I will probably be more inclined to make one from the data sets already on the atompaw website. </div><div><br></div><div><b>Summary Again:</b> I am attempting a wave-function energy convergence on my Iron containing compound, but I am have confusing errors that include lack of electronic convergence, and the statement "g-vectors missing." The suggested density cut-off is really high for Iron. I think this may have some thing to do with the errors.</div><div><br></div><div>Again any help would be much appreciated</div><div><div><div><br></div><div><div><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><font face="arial, helvetica, sans-serif">----------------------------------------------------------------------------------------------------------------</font></div><div dir="ltr"><font face="arial, helvetica, sans-serif">Joshua D. Davis</font></div><div dir="ltr"><font face="arial, helvetica, sans-serif"><br>Graduate Assistant</font></div><div dir="ltr"><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">Department of Chemistry</font></span></div><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">Michigan State University</font></span></div><div><span style="background-color:transparent"><p style="margin:0in 0in 0pt"><font face="arial, helvetica, sans-serif"><span lang="EN-US">578 S. Shaw Lane</span><u></u><u></u><span lang="EN-US">, room 432<u></u></span></font></p></span></div><div><font face="arial, helvetica, sans-serif"><span style="background-color:transparent">East Lansing, MI 48824</span><br></font></div><div><span style="background-color:transparent"><font face="arial, helvetica, sans-serif">-----------------------------------------------------------------------------------------------------------------</font></span></div></div></div></div></div></div>
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