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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Dear Filippo,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Thanks for the quick tip.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></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.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;color:#1F497D'><span style='mso-list:Ignore'>1)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;color:#1F497D'>Initially, add max_seconds = 500000 to the &CONTROL section<o:p></o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;color:#1F497D'><span style='mso-list:Ignore'>2)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;color:#1F497D'>Add restart_mode = from_scractch to the &CONTROL section<o:p></o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;color:#1F497D'><span style='mso-list:Ignore'>3)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;color:#1F497D'>Run pw-gpu.x and wait for the run to stop after 500000 seconds<o:p></o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;color:#1F497D'><span style='mso-list:Ignore'>4)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;color:#1F497D'>Modify restart_mode = restart to the &CONTROL section<o:p></o:p></span></p><p class=MsoListParagraph style='text-indent:-.25in;mso-list:l0 level1 lfo1'><![if !supportLists]><span style='font-size:11.0pt;color:#1F497D'><span style='mso-list:Ignore'>5)<span style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span style='font-size:11.0pt;color:#1F497D'>Rerun pw-gpu.x and wait for the run to stop after 500000 seconds<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></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?<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Thanks,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'>Rolly<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><div><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;color:#1F497D'>PhD, Research Fellow,<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;color:#1F497D'>Department of Physics and Materials Science,<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;color:#1F497D'>City University of Hong Kong<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;color:#1F497D'>Tel: +852 3442 4000<o:p></o:p></span></p><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;color:#1F497D'>Fax:+852 3442 0538<o:p></o:p></span></p></div><p class=MsoNormal><span style='font-size:11.0pt;color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal align=left style='text-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"'> pw_forum-bounces@pwscf.org [mailto:pw_forum-bounces@pwscf.org] <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?<o:p></o:p></span></p></div></div><p class=MsoNormal align=left style='text-align:left'><o:p> </o:p></p><div><p class=MsoNormal>Dear Rolly,<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></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.<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></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.<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>Cheers<o:p></o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p><div><p class=MsoNormal>--<o:p></o:p></p><div><p class=MsoNormal>Filippo SPIGA<o:p></o:p></p></div><div><p class=MsoNormal>* Sent from my iPhone, sorry for typos *<o:p></o:p></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">rollyng@gmail.com</a>> wrote:<o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>“Error in memory allocation, program will be terminated (2) !!! Bye…”</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>Could you please check my input file? Thank you!</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>&CONTROL</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> calculation = 'relax' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> outdir = '/home/zgdeng/Rolly/TiNSurf200',</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> pseudo_dir = '/home/zgdeng/SSSP_acc_PBE' , </span><o:p></o:p></p><p class=MsoNormal style='text-indent:.5in'><span style='font-size:11.0pt'>prefix = 'TiNSurf200+Biotin',</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> verbosity = 'low' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> etot_conv_thr = 1.0D-3 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> forc_conv_thr = 1.0D-2 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> nstep = 100 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> tstress = .false. ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> tprnfor = .false. ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>/</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>&SYSTEM</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ibrav = 14,</span><o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> celldm(4) = 0.0000000000d0, celldm(5)=0.0000000000d0, celldm(6)=0.0000000000d0,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> nat = 128,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ntyp = 6,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ecutwfc = 30d0 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ecutrho = 240d0 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> nosym = .true. ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> nbnd = 600,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> input_dft = 'PBE' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> occupations = 'smearing' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> degauss = 0.015d0 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> smearing = 'gaussian' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>/</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>&ELECTRONS</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> electron_maxstep = 1000,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> conv_thr = 1d-06 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> mixing_mode = 'local-TF' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> mixing_beta = 0.300d0 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> diagonalization = 'david' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>/</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> &IONS</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> ion_dynamics = 'bfgs' ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> upscale = 100.D0 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> bfgs_ndim = 3 ,</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>/</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>ATOMIC_SPECIES</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 12.010700d0 C_pbe_v1.2.uspp.F.UPF</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 1.007940d0 H.pbe-rrkjus_psl.0.1.UPF</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 14.006700d0 N.pbe.theos.UPF</span><o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> S 32.065000d0 S_pbe_v1.2.uspp.F.UPF</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 47.867000d0 ti_pbe_v1.4.uspp.F.UPF</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>ATOMIC_POSITIONS {alat}</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.0000000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><o:p></o:p></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><o:p></o:p></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><o:p></o:p></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><o:p></o:p></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><o:p></o:p></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><o:p></o:p></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><o:p></o:p></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><o:p></o:p></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><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.3750000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.2500000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.3750000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.2500000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.3750000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.3750000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.2500000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.5000000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.6250000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.5000000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.6250000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.5000000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.6250000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.6250000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.5000000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.7500000000d0 0.0000000000d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.8750000000d0 0.2165113823d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.7500000000d0 0.1443365914d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.8750000000d0 0.3608479737d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.7500000000d0 0.1443365914d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.8750000000d0 0.3608479737d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.8750000000d0 0.0721747909d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.7500000000d0 0.2886731828d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.0000000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.1250000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.0000000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.1250000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.0000000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.1250000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.1250000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.0000000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.2500000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.3750000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.2500000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.3750000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.2500000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.3750000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.3750000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.2500000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.5000000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.6250000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.5000000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.6250000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.5000000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.6250000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.6250000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.5000000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.7500000000d0 0.4330097742d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.8750000000d0 0.6495211565d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.7500000000d0 0.5773463656d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.8750000000d0 0.7938577479d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.7500000000d0 0.5773463656d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.8750000000d0 0.7938577479d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.8750000000d0 0.5051845651d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.7500000000d0 0.7216959474d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.0000000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.1250000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.0000000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.1250000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.0000000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.1250000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.1250000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.0000000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.2500000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.3750000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.2500000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.3750000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.2500000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.3750000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.3750000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.2500000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.5000000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.6250000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.5000000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.6250000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.5000000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.6250000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.6250000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.5000000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.7500000000d0 0.8660325388d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.8750000000d0 1.0825309307d0 0.1021361444d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.7500000000d0 1.0103691302d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> Ti 0.8750000000d0 1.2268675220d0 0.3062508969d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.7500000000d0 1.0103691302d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.8750000000d0 1.2268675220d0 0.0001050243d0 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.8750000000d0 0.9381943393d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.7500000000d0 1.1547057216d0 0.2042197767d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.4062600000d0 0.9896104340d0 0.6937906120d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.4092000000d0 0.9020160108d0 0.6045199459d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.4577300000d0 0.7953906178d0 0.6618107087d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> N 0.4939900000d0 0.8337513373d0 0.7754470154d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.4605200000d0 0.9497168446d0 0.7956116835d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.5499000000d0 0.7467544736d0 0.5886612747d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> S 0.5127800000d0 0.7970274111d0 0.4537050324d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.4869600000d0 0.9325824765d0 0.5090003332d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.5593700000d0 0.6202537332d0 0.5940700268d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.5857900000d0 0.5794118428d0 0.7112246480d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.5913300000d0 0.4526253131d0 0.7064460418d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.6159700000d0 0.4036254371d0 0.8208700308d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> C 0.6181100000d0 0.2770987158d0 0.8104726238d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> O 0.6709500000d0 0.2080416264d0 0.8994807291d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> O 0.5738500000d0 0.2226038907d0 0.7076538214d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> O 0.4792600000d0 1.0152795101d0 0.8997958021d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.3676800000d0 1.0720216783d0 0.6843909360d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.3244700000d0 0.8813742285d0 0.5695993618d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.3864400000d0 0.7347123514d0 0.6695825079d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.5416000000d0 0.7826340223d0 0.8344706794d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.6311400000d0 0.7881549521d0 0.6112940141d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.4487000000d0 0.9936374652d0 0.4486113532d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.5677800000d0 0.9656950650d0 0.5436058444d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.6272000000d0 0.5918826491d0 0.5355189723d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.4775600000d0 0.5827503816d0 0.5669737540d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.5177200000d0 0.6062890283d0 0.7701432876d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.6681700000d0 0.6144340236d0 0.7398437733d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.6588100000d0 0.4267094190d0 0.6464771590d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.5087600000d0 0.4194737533d0 0.6762515517d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.5487800000d0 0.4294374078d0 0.8812590108d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.6993600000d0 0.4344257303d0 0.8513270816d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> H 0.5063400000d0 0.2734743877d0 0.6728382616d0 1 1 1</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'>K_POINTS {automatic}</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> 4 4 1 0 0 0</span><o:p></o:p></p><p class=MsoNormal><span style='font-size:11.0pt'> </span><o:p></o:p></p></div></blockquote><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><p class=MsoNormal align=left style='text-align:left'><span style='font-size:12.0pt;font-family:"Times New Roman","serif"'><QE530-GPU memory error.png><o:p></o:p></span></p></div></blockquote><blockquote style='margin-top:5.0pt;margin-bottom:5.0pt'><div><p class=MsoNormal align=left style='text-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">Pw_forum@pwscf.org</a><br><a href="http://pwscf.org/mailman/listinfo/pw_forum">http://pwscf.org/mailman/listinfo/pw_forum</a><o:p></o:p></span></p></div></blockquote></div></body></html>