<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div>Thank you Dear Timrov for your reply<br><br></div>I am using QE 6.4, 96 cores with 2 nods. This is my scf and ph input:<br><br><br>&control
<br> calculation='scf',
<br> verbosity = 'low',
<br> restart_mode = 'from_scratch',
<br> prefix = 'structure',
<br> tstress = .true.,
<br> tprnfor = .true.,
<br> forc_conv_thr = 1.0D-4,
<br> pseudo_dir ='./',
<br> outdir='./',
<br> nstep=3000,
<br> wf_collect=.true.
<br>/
<br> <br>&SYSTEM
<br> ibrav=0,
<br> nat=16,
<br> ntyp=4,
<br> ecutwfc=54,
<br> ecutrho=540,
<br> occupations='smearing',
<br> degauss=0.002,
<br> smearing='mv',
<br> lda_plus_u=.true.,
<br> hubbard_u(1)=0.8,
<br> hubbard_u(2)=0.8,
<br> hubbard_u(3)=0.8,
<br> nspin=2, starting_magnetization(1)=-0.25 ,starting_magnetization(2)=0.5, starting_magnetization(3)=-0.25,
<br> <br>/
<br>&electrons
<br> diagonalization='cg',
<br> mixing_mode = 'plain',
<br> mixing_beta = 0.4,
<br> conv_thr = 1.0d-6,
<br> electron_maxstep=600
<br>/
<br>&IONS
<br> ion_dynamics = 'bfgs',
<br>/
<br>&cell
<br> cell_dynamics = 'bfgs',
<br>/
<br> <br>ATOMIC_SPECIES
<br> Ti1 47.867 Ti.pbe-sp-van_ak.UPF
<br> Ti2 47.867 Ti.pbe-sp-van_ak.UPF
<br> Ti3 47.867 Ti.pbe-sp-van_ak.UPF
<br> O 15.9994 O.pbe-van_ak.UPF
<br> <br>K_POINTS {automatic}
<br>6 6 6 0 0 0
<br> <br>CELL_PARAMETERS (bohr)
<br> 10.111134720 -4.796028450 0.354034142
<br> 10.111109901 4.795974443 0.354015885
<br> -4.375766517 -0.000014854 14.056013806
<br> <br>ATOMIC_POSITIONS (crystal)
<br>Ti3 0.741339363 0.966762327 0.108086076
<br>Ti3 0.258660637 0.033237673 0.891913924
<br>Ti1 0.033235159 0.258661350 0.391913045
<br>Ti1 0.966764841 0.741338650 0.608086955
<br>Ti2 0.500000000 0.500000000 -0.000000000
<br>Ti2 0.500000000 0.500000000 0.500000000
<br>O 0.859056256 0.497199239 0.608571821
<br>O 0.140943744 0.502800761 0.391428179
<br>O 0.502800036 0.140945565 0.891430700
<br>O 0.497199964 0.859054435 0.108569300
<br>O 0.294040535 0.896343128 0.451238915
<br>O 0.705959465 0.103656872 0.548761085
<br>O 0.103655829 0.705960410 1.048758989
<br>O 0.896344171 0.294039590 -0.048758989
<br>O 0.681593682 0.318406936 0.249999781
<br>O 0.318406318 0.681593064 0.750000219
<br><br><br></div><div dir="ltr">and phinput file as follow:<br><br>Electron-phonon coefficients for structure<br> &inputph
<br> tr2_ph=1.0d-14,
<br> prefix = 'structure',
<br> outdir='./',
<br> fildyn='structure.dyn',
<br> alpha_mix(1)=0.1,
<br> trans=.true.,
<br> ldisp=.true.
<br> recover=.true.,
<br> nq1=2, nq2=2, nq3=2
<br> /
<br> <br></div><div>Best regards<br></div><div>Mohaddeseh<br></div><div dir="ltr"><br><br></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Fri, Oct 2, 2020 at 11:27 AM Timrov Iurii <<a href="mailto:iurii.timrov@epfl.ch">iurii.timrov@epfl.ch</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<div id="gmail-m_-8661777982883622101divtagdefaultwrapper" style="font-size:12pt;color:rgb(0,0,0);font-family:Calibri,Helvetica,sans-serif" dir="ltr">
<p>Dear <span>Mohaddeseh</span>,</p>
<p><br>
</p>
<p>Please check the posting guidelines:</p>
<p><a href="https://www.quantum-espresso.org/forum" id="gmail-m_-8661777982883622101LPlnk542761" target="_blank">https://www.quantum-espresso.org/forum</a></p>
<p><br>
</p>
<p>In particular, you should tell us which version of QE do you use, provide input and output files (e.g. via Google Drive), tell us how do you run the job (how many cores, how many k pools, etc.), which compilers and libraries do you use.</p>
<p><br>
</p>
<p>But my guess is that your job crashes because you do not have enough RAM.</p>
<p><br>
</p>
<p>Greetings,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<div id="gmail-m_-8661777982883622101divRplyFwdMsg" dir="ltr"><font style="font-size:11pt" face="Calibri, sans-serif" color="#000000"><b>From:</b> users <<a href="mailto:users-bounces@lists.quantum-espresso.org" target="_blank">users-bounces@lists.quantum-espresso.org</a>> on behalf of Mohad Abbasnejad <<a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a>><br>
<b>Sent:</b> Thursday, October 1, 2020 9:03:12 PM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> [QE-users] Error in Calculating the d2ns_bare matrix in ph.x</font>
<div> </div>
</div>
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">Hello QE users<br>
</div>
<div>When I am trying to calculate the d2ns_bare matrix for LDA+U phonon calculation of my structure, I am faced with this error:<br>
</div>
<div dir="ltr"><br>
Calculating the d2ns_bare matrix. It might take a while!<br>
k point # 1 out of 224<br>
k point # 2 out of 224<br>
k point # 3 out of 224<br>
k point # 4 out of 224<br>
k point # 5 out of 224<br>
k point # 6 out of 224<br>
k point # 7 out of 224<br>
k point # 8 out of 224<br>
k point # 9 out of 224<br>
k point # 10 out of 224<br>
k point # 11 out of 224<br>
k point # 12 out of 224<br>
k point # 13 out of 224<br>
k point # 14 out of 224<br>
k point # 15 out of 224<br>
k point # 16 out of 224<br>
k point # 17 out of 224<br>
k point # 18 out of 224<br>
k point # 19 out of 224<br>
k point # 20 out of 224<br>
k point # 21 out of 224<br>
k point # 22 out of 224<br>
k point # 23 out of 224<br>
k point # 24 out of 224<br>
k point # 25 out of 224<br>
k point # 26 out of 224<br>
k point # 27 out of 224<br>
k point # 28 out of 224<br>
k point # 29 out of 224<br>
k point # 30 out of 224<br>
k point # 31 out of 224<br>
k point # 32 out of 224<br>
k point # 33 out of 224<br>
k point # 34 out of 224<br>
k point # 35 out of 224<br>
k point # 36 out of 224<br>
k point # 37 out of 224<br>
k point # 38 out of 224<br>
k point # 39 out of 224<br>
k point # 40 out of 224<br>
k point # 41 out of 224<br>
k point # 42 out of 224<br>
k point # 43 out of 224<br>
k point # 44 out of 224<br>
k point # 45 out of 224<br>
k point # 46 out of 224<br>
k point # 47 out of 224<br>
k point # 48 out of 224<br>
k point # 49 out of 224<br>
k point # 50 out of 224<br>
k point # 51 out of 224<br>
k point # 52 out of 224<br>
k point # 53 out of 224<br>
k point # 54 out of 224<br>
k point # 55 out of 224<br>
k point # 56 out of 224<br>
k point # 57 out of 224<br>
k point # 58 out of 224<br>
k point # 59 out of 224<br>
k point # 60 out of 224<br>
k point # 61 out of 224<br>
k point # 62 out of 224<br>
k point # 63 out of 224<br>
k point # 64 out of 224<br>
k point # 65 out of 224<br>
k point # 66 out of 224<br>
k point # 67 out of 224<br>
k point # 68 out of 224<br>
k point # 69 out of 224<br>
k point # 70 out of 224<br>
k point # 71 out of 224<br>
k point # 72 out of 224<br>
k point # 73 out of 224<br>
k point # 74 out of 224<br>
k point # 75 out of 224<br>
k point # 76 out of 224<br>
k point # 77 out of 224<br>
k point # 78 out of 224<br>
k point # 79 out of 224<br>
k point # 80 out of 224<br>
k point # 81 out of 224<br>
k point # 82 out of 224<br>
k point # 83 out of 224<br>
k point # 84 out of 224<br>
k point # 85 out of 224<br>
k point # 86 out of 224<br>
k point # 87 out of 224<br>
k point # 88 out of 224<br>
k point # 89 out of 224<br>
k point # 90 out of 224<br>
Application 2461263 exit codes: 174<br>
Application 2461263 exit signals: Killed<br>
Application 2461263 resources: utime ~48102s, stime ~486s, Rss ~326644, inblocks ~0, outblocks ~183880<br>
<br>
</div>
<div>Any comments would be appreciated.<br>
<br>
</div>
<div>Thank you in advance.<br>
</div>
<div>Mohaddeseh<br>
</div>
<div dir="ltr"><br clear="all">
<div><br>
-- <br>
<div dir="ltr">---------------------------------------------------------<br>
Mohaddeseh Abbasnejad, <br>
Assistant Professor of Physics,<br>
Faculty of Physics, <br>
Shahid Bahonar University of Kerman,<br>
Kerman, Iran<br>
P.O. Box 76169-133<br>
Tel: +98 34 31322199<br>
Fax: +98 34 33257434<br>
Cellphone: +98 917 731 7514<br>
E-Mail: <a href="mailto:mohaddeseh.abbasnejad@gmail.com" target="_blank">mohaddeseh.abbasnejad@gmail.com</a><br>
Website: <a href="http://academicstaff.uk.ac.ir/moabbasnejad" target="_blank">academicstaff.uk.ac.ir/moabbasnejad</a>
<br>
---------------------------------------------------------<br>
<br>
</div>
</div>
</div>
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