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Hi <span style="font-family: Arial, Helvetica, sans-serif;font-size: 13px;line-height: 19.5px">Giuseppe</span><div><span style="font-family: Arial, Helvetica, sans-serif;font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-family: Arial, Helvetica, sans-serif"><span style="font-size: 13px;line-height: 19.5px">apologies. My input file:</span></span></div><div><span style="font-family: Arial, Helvetica, sans-serif"><span style="font-size: 13px;line-height: 19.5px"><br></span></span></div><div><span style="font-family: Arial, Helvetica, sans-serif"><div><span style="font-size: 13px;line-height: 19.5px">&control</span></div><div><span style="font-size: 13px;line-height: 19.5px"> calculation = 'scf'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> prefix = 'graphene'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> pseudo_dir = '/gscratch/hwahab/DFT-code/psp/'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> outdir = './'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> restart_mode = 'from_scratch'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> etot_conv_thr = 1.d-6</span></div><div><span style="font-size: 13px;line-height: 19.5px"> forc_conv_thr = 1.d-5</span></div><div><span style="font-size: 13px;line-height: 19.5px">/</span></div><div><span style="font-size: 13px;line-height: 19.5px">&system</span></div><div><span style="font-size: 13px;line-height: 19.5px"> ibrav = 4</span></div><div><span style="font-size: 13px;line-height: 19.5px"> celldm(1) = 9.84</span></div><div><span style="font-size: 13px;line-height: 19.5px"> celldm(3) = 10</span></div><div><span style="font-size: 13px;line-height: 19.5px"> cosAB = -0.5</span></div><div><span style="font-size: 13px;line-height: 19.5px"> cosAC = 1</span></div><div><span style="font-size: 13px;line-height: 19.5px"> nat = 32</span></div><div><span style="font-size: 13px;line-height: 19.5px"> ntyp = 1</span></div><div><span style="font-size: 13px;line-height: 19.5px"> ecutwfc = 80</span></div><div><span style="font-size: 13px;line-height: 19.5px"> occupations = 'smearing'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> smearing = 'gaussian'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> degauss = 0.1</span></div><div><span style="font-size: 13px;line-height: 19.5px"> vdw_corr='grimme-d2'</span></div><div><span style="font-size: 13px;line-height: 19.5px">/</span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px">&electrons</span></div><div><span style="font-size: 13px;line-height: 19.5px"> diagonalization = 'david'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> diago_thr_init = 1.d-4</span></div><div><span style="font-size: 13px;line-height: 19.5px"> mixing_mode = 'local-TF'</span></div><div><span style="font-size: 13px;line-height: 19.5px"> mixing_beta = 0.7</span></div><div><span style="font-size: 13px;line-height: 19.5px"> conv_thr = 1.d-10</span></div><div><span style="font-size: 13px;line-height: 19.5px">/ </span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px">&ions</span></div><div><span style="font-size: 13px;line-height: 19.5px">/</span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px">ATOMIC_SPECIES</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 12.0107 C.pbe-mt_gipaw.UPF </span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px">ATOMIC_POSITIONS crystal</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.16667 0.08333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.41667 0.08333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.66667 0.08333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.91667 0.08333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.08333 0.16667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.33333 0.16667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.58333 0.16667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.83333 0.16667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.16667 0.33333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.41667 0.33333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.66667 0.33333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.91667 0.33333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.08333 0.41667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.33333 0.41667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.58333 0.41667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.83333 0.41667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.16667 0.58333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.41667 0.58333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.66667 0.58333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.91667 0.58333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.08333 0.66667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.33333 0.66667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.58333 0.66667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.83333 0.66667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.16667 0.83333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.41667 0.83333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.66667 0.83333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.91667 0.83333 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.08333 0.91667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.33333 0.91667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.58333 0.91667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px">C 0.83333 0.91667 0.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px"> </span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px">K_POINTS automatic</span></div><div><span style="font-size: 13px;line-height: 19.5px">8 8 1 0 0 0</span></div><div style="font-size: 13px;line-height: 19.5px"><br></div><div style="font-size: 13px;line-height: 19.5px">And the end snippet of the output:</div><div style="font-size: 13px;line-height: 19.5px"><br></div><div style=""><div><span style="font-size: 13px;line-height: 19.5px">Estimated max dynamical RAM per process > 3558.76MB</span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px"> Initial potential from superposition of free atoms</span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px"> starting charge 111.99996, renormalised to 128.00000</span></div><div><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div><span style="font-size: 13px;line-height: 19.5px"> negative rho (up, down): 5.479E-05 0.000E+00</span></div><div style=""><span style="font-size: 13px;line-height: 19.5px"> Starting wfc are 256 randomized atomic wfcs</span></div><div style=""><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div style=""><span style="font-size: 13px;line-height: 19.5px">There is no error outputs, it just gets stuck there..</span></div><div style=""><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div style=""><span style="font-size: 13px;line-height: 19.5px">Hope this makes sense.</span></div><div style=""><span style="font-size: 13px;line-height: 19.5px"><br></span></div><div style=""><span style="font-size: 13px;line-height: 19.5px">Hud Wahab</span></div><div style="">University of Wyoming</div><div style="">1000 E University Ave</div><div style="">Laramie WY, 82072</div><div style="">Email: hwahab@uwyo.edu</div></div></span></div><div class="mb_sig"></div><blockquote class="history_container" type="cite" style="border-left-style:solid;border-width:1px; margin-top:20px; margin-left:0px;padding-left:10px;">
<p style="color: #AAAAAA; margin-top: 10px;">On 5/9/2019 12:50:50 PM, Giuseppe Mattioli <giuseppe.mattioli@ism.cnr.it> wrote:</p><div style="font-family:Arial,Helvetica,sans-serif">
<br>Dear Hud (please sign always with full name and scientific affiliation
<br>the posts to this forum, we appreciate it)
<br>It is impossible to help you if you don't post the input of your
<br>calculation and the relevant part of your output (where does the code
<br>stop?). Is there any system error like a segfault printed, e.g., in a
<br>nohup.out file? It is primarily important to look into such kind of
<br>information, in order to see if the error is reproducible on different
<br>machines/architectures or by using different compilers/libraries.
<br>HTH
<br>Giuseppe
<br>
<br>Quoting "H1@GMAIL" <hudwahab@gmail.com>:
<br>
<br>> Hello
<br>> I run on 6.1-serial. My pw.x scf runs ok with small size systems 2
<br>> atoms, but nothing happens when scaled to 4x4 or 32 atoms. I let it
<br>> run for more than an hour and don't expect that the calculation
<br>> takes that long.
<br>>
<br>> From the troubleshooting in User Guide I see it might be a
<br>> floating-point error causing endless NaNs - how to handle for such
<br>> exceptions?
<br>>
<br>> As I can't provide the error output, I am not sure what details you
<br>> need to troubleshoot, but let me know if something is missing
<br>>
<br>> Cheers, Hud
<br>> Dept. Chemical Engineering
<br>> University of Wyoming
<br>
<br>
<br>
<br>GIUSEPPE MATTIOLI
<br>CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
<br>Via Salaria Km 29,300 - C.P. 10
<br>I-00015 - Monterotondo Scalo (RM)
<br>Mob (*preferred*) +39 373 7305625
<br>Tel + 39 06 90672342 - Fax +39 06 90672316
<br>E-mail: <giuseppe.mattioli@ism.cnr.it>
<br>
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<br></giuseppe.mattioli@ism.cnr.it></hudwahab@gmail.com></div></blockquote>
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