<div dir="ltr"><div>You do not need to update atomic coordinates: the code will read and use the latest set of coordinates if you restart from a previous run (after a clean stop)<br><br></div>Paolo<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Tue, Feb 16, 2016 at 6:39 AM, Rolly Ng <span dir="ltr"><<a href="mailto:rollyng@gmail.com" target="_blank">rollyng@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 link="blue" vlink="purple" lang="EN-US"><div><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d">Dear Filippo,<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d">Thanks for the quick tip.<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d">I would like to know the correct method of stop-restart a geometry optimization.<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><p><u></u><span style="font-size:11.0pt;color:#1f497d"><span>1)<span style="font:7.0pt "Times New Roman""> </span></span></span><u></u><span style="font-size:11.0pt;color:#1f497d">Initially, add max_seconds = 500000 to the &CONTROL section<u></u><u></u></span></p><p><u></u><span style="font-size:11.0pt;color:#1f497d"><span>2)<span style="font:7.0pt "Times New Roman""> </span></span></span><u></u><span style="font-size:11.0pt;color:#1f497d">Add restart_mode = from_scractch to the &CONTROL section<u></u><u></u></span></p><p><u></u><span style="font-size:11.0pt;color:#1f497d"><span>3)<span style="font:7.0pt "Times New Roman""> </span></span></span><u></u><span style="font-size:11.0pt;color:#1f497d">Run pw-gpu.x and wait for the run to stop after 500000 seconds<u></u><u></u></span></p><p><u></u><span style="font-size:11.0pt;color:#1f497d"><span>4)<span style="font:7.0pt "Times New Roman""> </span></span></span><u></u><span style="font-size:11.0pt;color:#1f497d">Modify restart_mode = restart to the &CONTROL section<u></u><u></u></span></p><p><u></u><span style="font-size:11.0pt;color:#1f497d"><span>5)<span style="font:7.0pt "Times New Roman""> </span></span></span><u></u><span style="font-size:11.0pt;color:#1f497d">Rerun pw-gpu.x and wait for the run to stop after 500000 seconds<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d">What I am not sure is the coordinates of atoms for restarting the calculation? Since I am doing geometry optimization, the positions of the atoms does change and do I need to update the latest coordinates at the 500000 seconds manually? And how can I do that?<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d">Thanks,<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d">Rolly<u></u><u></u></span></p><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><div><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;color:#1f497d">PhD, Research Fellow,<u></u><u></u></span></p><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;color:#1f497d">Department of Physics and Materials Science,<u></u><u></u></span></p><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;color:#1f497d">City University of Hong Kong<u></u><u></u></span></p><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;color:#1f497d">Tel: <a href="tel:%2B852%203442%204000" value="+85234424000" target="_blank">+852 3442 4000</a><u></u><u></u></span></p><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;color:#1f497d">Fax:<a href="tel:%2B852%203442%200538" value="+85234420538" target="_blank">+852 3442 0538</a><u></u><u></u></span></p></div><p class="MsoNormal"><span style="font-size:11.0pt;color:#1f497d"><u></u> <u></u></span></p><div><div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0in 0in 0in"><p class="MsoNormal" style="text-align:left" align="left"><b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif"">From:</span></b><span style="font-size:10.0pt;font-family:"Tahoma","sans-serif""> <a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a> [mailto:<a href="mailto:pw_forum-bounces@pwscf.org" target="_blank">pw_forum-bounces@pwscf.org</a>] <b>On Behalf Of </b>Filippo Spiga<br><b>Sent:</b> Tuesday, February 16, 2016 12:20 PM<br><b>To:</b> PWSCF Forum<br><b>Subject:</b> Re: [Pw_forum] Geometry optimization on QE530-GPU with memory allocation error?<u></u><u></u></span></p></div></div><div><div class="h5"><p class="MsoNormal" style="text-align:left" align="left"><u></u> <u></u></p><div><p class="MsoNormal">Dear Rolly,<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">sorry to hear about your problem, I imagine the frustration of losing so much time and being unable to recover because of an error happened in the middle of a SCF step. It is hard to guess what went wrong at that point, especially after the calculation run continuously on multiple GPU for almost 7 days without stop.<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Just a consideration, valid with or without GPU: unless not possible, _never_ run continuously for so long. It is a bad idea for multiple reasons. Always safely checkpoit/restart your calculation more often.<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">Cheers<u></u><u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p><div><p class="MsoNormal">--<u></u><u></u></p><div><p class="MsoNormal">Filippo SPIGA<u></u><u></u></p></div><div><p class="MsoNormal">* Sent from my iPhone, sorry for typos *<u></u><u></u></p></div></div></div><div><p class="MsoNormal" style="margin-bottom:12.0pt"><br>On 16 Feb 2016, at 04:01, Rolly Ng <<a href="mailto:rollyng@gmail.com" target="_blank">rollyng@gmail.com</a>> wrote:<u></u><u></u></p></div><blockquote style="margin-top:5.0pt;margin-bottom:5.0pt"><div><p class="MsoNormal"><span style="font-size:11.0pt">Dear Filippo and QE-GPU users,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">I am running a geometry optimization and the system contains 128 atoms. It runs fine but until the time spent reaches 590,000 seconds it stops with the error, and the job fails to complete </span><span style="font-size:11.0pt;font-family:Wingdings">L</span><span style="font-size:11.0pt"> and I have this error 3 times for 3 different cases.</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">“Error in memory allocation, program will be terminated (2) !!! Bye…”</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">I can confirm the error only appear after running for more than 560,000 seconds, so all the previous effort was wasted </span><span style="font-size:11.0pt;font-family:Wingdings">L</span><span style="font-size:11.0pt"> if I cannot restart the optimization </span><span style="font-size:11.0pt;font-family:Wingdings">L</span><span style="font-size:11.0pt">.</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">I have not seen such problem with QE520-GPU or may be my previous runs did not last for so long.</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">Could you please check my input file? Thank you!</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">&CONTROL</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> calculation = 'relax' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> outdir = '/home/zgdeng/Rolly/TiNSurf200',</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> pseudo_dir = '/home/zgdeng/SSSP_acc_PBE' , </span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">prefix = 'TiNSurf200+Biotin',</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> verbosity = 'low' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> etot_conv_thr = 1.0D-3 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> forc_conv_thr = 1.0D-2 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> nstep = 100 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> tstress = .false. ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> tprnfor = .false. ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">/</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">&SYSTEM</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> ibrav = 14,</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">celldm(1) = 22.9288029598d0, celldm(2)=1.2990423130d0, celldm(3)=5.2512156527d0,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> celldm(4) = 0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> nat = 128,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> ntyp = 6,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> ecutwfc = 30d0 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> ecutrho = 240d0 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> nosym = .true. ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> nbnd = 600,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> input_dft = 'PBE' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> occupations = 'smearing' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> degauss = 0.015d0 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> smearing = 'gaussian' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">/</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">&ELECTRONS</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> electron_maxstep = 1000,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> conv_thr = 1d-06 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> mixing_mode = 'local-TF' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> mixing_beta = 0.300d0 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> diagonalization = 'david' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">/</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> &IONS</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> ion_dynamics = 'bfgs' ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> upscale = 100.D0 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> bfgs_ndim = 3 ,</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">/</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_SPECIES</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 12.010700d0 C_pbe_v1.2.uspp.F.UPF</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 1.007940d0 H.pbe-rrkjus_psl.0.1.UPF</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 14.006700d0 N.pbe.theos.UPF</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">O 15.999400d0 O.pbe-n-kjpaw_psl.0.1.UPF</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> S 32.065000d0 S_pbe_v1.2.uspp.F.UPF</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 47.867000d0 ti_pbe_v1.4.uspp.F.UPF</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">ATOMIC_POSITIONS {alat}</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">Ti 0.1250000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">Ti 0.0000000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">Ti 0.1250000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">N 0.0000000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">N 0.1250000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">N 0.1250000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">N 0.0000000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal" style="text-indent:.5in"><span style="font-size:11.0pt">Ti 0.2500000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.1250000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.1250000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.0000000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.1250000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.1250000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.0000000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.1250000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.0000000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.1250000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.0000000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.1250000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.1250000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.0000000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.2500000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.3750000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.3750000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.2500000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.5000000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.6250000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.6250000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.5000000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.7500000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> Ti 0.8750000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.8750000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.7500000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.4062600000d0 0.9896104340d0 0.6937906120d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4092000000d0 0.9020160108d0 0.6045199459d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4577300000d0 0.7953906178d0 0.6618107087d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> N 0.4939900000d0 0.8337513373d0 0.7754470154d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4605200000d0 0.9497168446d0 0.7956116835d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5499000000d0 0.7467544736d0 0.5886612747d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> S 0.5127800000d0 0.7970274111d0 0.4537050324d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.4869600000d0 0.9325824765d0 0.5090003332d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5593700000d0 0.6202537332d0 0.5940700268d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5857900000d0 0.5794118428d0 0.7112246480d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.5913300000d0 0.4526253131d0 0.7064460418d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.6159700000d0 0.4036254371d0 0.8208700308d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> C 0.6181100000d0 0.2770987158d0 0.8104726238d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> O 0.6709500000d0 0.2080416264d0 0.8994807291d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> O 0.5738500000d0 0.2226038907d0 0.7076538214d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> O 0.4792600000d0 1.0152795101d0 0.8997958021d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.3676800000d0 1.0720216783d0 0.6843909360d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.3244700000d0 0.8813742285d0 0.5695993618d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.3864400000d0 0.7347123514d0 0.6695825079d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5416000000d0 0.7826340223d0 0.8344706794d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6311400000d0 0.7881549521d0 0.6112940141d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.4487000000d0 0.9936374652d0 0.4486113532d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5677800000d0 0.9656950650d0 0.5436058444d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6272000000d0 0.5918826491d0 0.5355189723d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.4775600000d0 0.5827503816d0 0.5669737540d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5177200000d0 0.6062890283d0 0.7701432876d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6681700000d0 0.6144340236d0 0.7398437733d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6588100000d0 0.4267094190d0 0.6464771590d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5087600000d0 0.4194737533d0 0.6762515517d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5487800000d0 0.4294374078d0 0.8812590108d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.6993600000d0 0.4344257303d0 0.8513270816d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> H 0.5063400000d0 0.2734743877d0 0.6728382616d0 1 1 1</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt">K_POINTS {automatic}</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> 4 4 1 0 0 0</span><u></u><u></u></p><p class="MsoNormal"><span style="font-size:11.0pt"> </span><u></u><u></u></p></div></blockquote><blockquote style="margin-top:5.0pt;margin-bottom:5.0pt"><div><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;font-family:"Times New Roman","serif""><QE530-GPU memory error.png><u></u><u></u></span></p></div></blockquote><blockquote style="margin-top:5.0pt;margin-bottom:5.0pt"><div><p class="MsoNormal" style="text-align:left" align="left"><span style="font-size:12.0pt;font-family:"Times New Roman","serif"">_______________________________________________<br>Pw_forum mailing list<br><a href="mailto:Pw_forum@pwscf.org" target="_blank">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><u></u><u></u></span></p></div></blockquote></div></div></div></div><br>_______________________________________________<br>
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<a href="http://pwscf.org/mailman/listinfo/pw_forum" rel="noreferrer" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br></blockquote></div><br><br clear="all"><br>-- <br><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>
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