<div dir="ltr">Thanks for the tip. I'd only tried up to about a hundred in my tests, I'll start looking even higher. I attempted this over the weekend on my (old!) desktop, but found I will have to wait a week or two until I get cluster access before I can check and see if it was the only issue.<div><br></div><div>Thanks, </div><div>John</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Nov 19, 2016 at 2:34 AM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:p.giannozzi@gmail.com" target="_blank">p.giannozzi@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>Not sure this is the (only) problem, but 35 Ry for norm-conserving Iron with semicore states is way too small. 200-300 Ry is a more appropriate cutoff.<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote"><div><div class="h5">On Sat, Nov 19, 2016 at 12:25 AM, John Bilgerman <span dir="ltr"><<a href="mailto:bilgermanjohn@gmail.com" target="_blank">bilgermanjohn@gmail.com</a>></span> wrote:<br></div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><div dir="ltr">Hi,<div><br></div><div>I've been banging my head against this and cannot find what is likely a silly mistake despite many tests and lots of reading.</div><div><br></div><div>I'm trying to optimize the (known) structure of NaFePO4 as a test. I'm starting from the experimental crystal structure, so the drastic collapse of the unit cell to < 1/2 suggests an issue.</div><div><br></div><div>I know the common problem is inputing the structure wrong, but I've done my best (and sanity-checked the input/output files with Xcrysden).</div><div><br></div><div>I'm new to QE, any help would be appreciated.</div><div><br></div><div>Input file:</div><div><div> &CONTROL</div><div> calculation = 'vc-relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = './' ,</div><div> wfcdir = './scratch' ,</div><div> pseudo_dir = './pseudo' ,</div><div> disk_io = 'default' ,</div><div> verbosity = 'high' ,</div><div> /</div><div> &SYSTEM</div><div> ibrav = 8,</div><div> space_group = 62 ,</div><div> A = 9.001 ,</div><div> B = 6.874 ,</div><div> C = 5.052 ,</div><div> cosAB = 0 ,</div><div> cosAC = 0 ,</div><div> cosBC = 0 ,</div><div> nat = 6,</div><div> ntyp = 4,</div><div> ecutwfc = 35 ,</div><div> ecutrho = 140 ,</div></div><div><div> occupations = 'smearing' ,</div><div> degauss = 0.02 ,</div><div> smearing = 'gaussian' ,</div><div> nspin = 2 ,</div><div> starting_magnetization(1) = 0.7,</div><div> starting_magnetization(2) = 0,</div><div> starting_magnetization(3) = 0,</div><div> starting_magnetization(4) = 0,</div><div> noncolin = .false. ,</div><div> /</div><div> &ELECTRONS</div><div> diagonalization = 'david' ,</div><div> /</div><div> &IONS</div><div> /</div><div> &CELL</div><div> /</div></div><div><div>ATOMIC_SPECIES</div><div> Fe 55.00000 Fe.pbe-sp-hgh.upf </div><div> P 30.00000 P.pbe-hgh.upf </div><div> Na 22.00000 Na.pbe-sp-hgh.upf </div><div> O 16.00000 O.pbe-hgh.upf </div><div>ATOMIC_POSITIONS crystal_sg </div><div>Fe 4a </div><div>P 4c 0.17585 0.46447</div><div>Na 4c 0.34999 0.9702</div><div>O 8d 0.1212 0.0682 0.3177</div><div>O 8d 0.3486 0.25 0.4561</div><div>O 8d 0.1154 0.25 0.7507</div><div>K_POINTS automatic </div><div> 2 3 4 1 1 1 </div></div><div><br></div><div><br></div><div>The relevant parts of the CIF file for the structure are:</div><div>...</div><div><div>_cell_length_a 9.001(8)</div><div>_cell_length_b 6.874(3)</div><div>_cell_length_c 5.052(4)</div><div>_cell_angle_alpha 90.</div><div>_cell_angle_beta 90.</div><div>_cell_angle_gamma 90.</div><div>_cell_volume 312.58</div><div>_cell_formula_units_Z 4</div><div>_symmetry_space_group_name_H-M 'P n m a'</div><div>_symmetry_Int_Tables_number 62</div></div><div>...</div><div><div>Fe1 Fe2+ 4 a 0 0 0 . 1. 0</div><div>P1 P5+ 4 c 0.17585(4) 0.25 0.46447(8) . 1. 0</div><div>Na1 Na1+ 4 c 0.34999(9) 0.25 0.9702(2) . 1. 0</div><div>O1 O2- 8 d 0.1212(1) 0.0682(1) 0.3177(2) . 1. 0</div><div>O2 O2- 4 c 0.3486(1) 0.25 0.4561(2) . 1. 0</div><div>O3 O2- 4 c 0.1154(1) 0.25 0.7507(2) . 1. 0</div></div><div>...</div><span class="m_-951935059424107155HOEnZb"><font color="#888888"><div><br></div><div>John</div></font></span></div>
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