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<p><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Dear </span><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Mohaddeseh,</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Maybe you can try to use more nodes (more RAM</span><font face="Arial, Helvetica, sans-serif" size="3"><span style="caret-color: rgb(33, 33, 33);">)? </span></font><font face="Arial, Helvetica, sans-serif" size="3"><span style="caret-color: rgb(33, 33, 33);"></span></font></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="caret-color: rgb(33, 33, 33); font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">Some other comments:</span></font></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">- It is better to try the Davidson diagonalisation
method for the SCF calculation</span></font></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">- </span></font><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">conv_thr
= 1.0d-6 is too large. Try to use 1.0d-12 - 1.0d-15</span></p>
<p><font color="#212121" face="wf_segoe-ui_normal, Segoe UI, Segoe WP, Tahoma, Arial, sans-serif, serif, EmojiFont"><span style="font-size: 15px;"><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">- If you start
the Phonon calculation from scratch (using the PW data</span><span style="font-size: 12pt; font-family: Arial, Helvetica, sans-serif; color: rgb(0, 0, 0);">) then do not set </span></span></font><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">recover=.true.</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">- I suggest to use QE 6.6</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(33, 33, 33); font-family: wf_segoe-ui_normal, "Segoe UI", "Segoe WP", Tahoma, Arial, sans-serif, serif, EmojiFont; font-size: 15px;"><br>
</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Greetings,</span></p>
<p><span style="caret-color: rgb(33, 33, 33); color: rgb(0, 0, 0); font-family: Arial, Helvetica, sans-serif; font-size: 12pt;">Iurii</span></p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
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<font size="3" face="'Times New Roman', Times, serif" color="808080"><font size="3" face="'Times New Roman', Times, serif" color="808080">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Mohad Abbasnejad <mohaddeseh.abbasnejad@gmail.com><br>
<b>Sent:</b> Saturday, October 3, 2020 8:24:42 AM<br>
<b>To:</b> Quantum ESPRESSO users Forum<br>
<b>Subject:</b> Re: [QE-users] Error in Calculating the d2ns_bare matrix in ph.x</font>
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<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>
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<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">
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<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 name="divtagdefaultwrapper"><font face="'Times New Roman', Times, serif" color="808080" size="3">--<br>
Dr. Iurii TIMROV<br>
Postdoctoral Researcher<br>
<font color="808080"><font face="'Times New Roman', Times, serif"></font></font></font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font face="'Times New Roman', Times, serif" color="808080" size="3">STI - IMX
<font color="808080"><font face="'Times New Roman', Times, serif">- THEOS</font></font></font><font face="'Times New Roman', Times, serif" color="808080" size="3"> and NCCR - MARVEL<br>
</font></div>
<div name="divtagdefaultwrapper"><font face="'Times New Roman', Times, serif" color="808080" size="3"><font face="'Times New Roman', Times, serif" color="808080" size="3">Swiss Federal Institute of Technology Lausanne (EPFL<font color="808080"><font face="'Times New Roman', Times, serif">)</font></font></font><br>
</font></div>
<font color="808080"></font>
<div name="divtagdefaultwrapper"><font face="'Times New Roman', Times, serif" color="808080" size="3">CH-1015 Lausanne, Switzerland<br>
+41 21 69 34 881</font></div>
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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>
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<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>
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<div dir="ltr" class="gmail_signature">---------------------------------------------------------<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>
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