<html><head><style id="axi-htmleditor-style" type="text/css">p { margin: 0px; }</style></head><body dir="" style="font-size: 10pt; font-family: "Source Sans Pro", sans-serif; background-image: none; background-repeat: repeat; background-attachment: fixed;"><div>Hi </div><div>I have run the in put on my mac with no problem.</div><div>The only change was the introducing the path for out directory.</div><div>outdir = '/Users/............................./tmp' ,</div><div><br></div><div>regards</div><div>Fariba</div><div>IASBS</div><div><br></div><!--axi-signature_placeholder--><br>On Fri, 24/08/2018 08:00 PM, Dan Gil <dan.gil9973@gmail.com> wrote:<br><blockquote style="margin-left: 10px; padding-left: 10px; border-left: 1px solid #ccc;"><div dir="ltr"><div>Hi, <br></div><div><br></div><div>I am using pwscf v6.3, and running into some issues that I could not resolve.</div><div><br></div><div>I first ran simulations with hydroxylated sapphire (0001) surface with only 42 atoms successfully. Now I am trying to run an identical simulation with the same surface with 168 atoms (2x2 supercell) and here is where I am running into issues.</div><div><br></div><div>I've tried various settings, and I've gotten a variety of error messages. With the input format shown below, I get the following error from the HPC.</div><div><br></div><div>- - - - -</div><div>/tmp/slurm/job8327489/slurm_script: line 11: 111713 Killed pw.x < <a href="http://sapphire.pw.in" data-saferedirecturl="redir.hsp?url=http%3A%2F%2Fsapphire.pw.in" target="_blank">sapphire.pw.in</a> > sapphire.pw.out<br>slurmstepd: error: Exceeded step memory limit at some point.</div><div>- - - - -</div><div><br></div><div>When I run it on my personal computer, I get this error:</div><div><br></div><div>- - - - -</div><div> task # 0<br> from diropn : error # 10<br> error opening sapphire/pwscf.wfc1<br></div><div>- - - - -</div><div><br></div><div>And indeed, there is no pwscf.wfc1 to be seen.</div><div><br></div><div>Here is the input:</div><div><br></div><div>- - - - - <br></div><div>&control<br> calculation='relax',<br> wf_collect = .true. ,<br> outdir = 'sapphire' ,<br> restart_mode = 'from_scratch' ,<br> pseudo_dir = 'pseudo' ,<br> disk_io = 'low' ,<br> verbosity = 'low' ,<br> max_seconds = 72000 ,<br> /<br> &system<br> ibrav = 4 ,<br> celldm(1)=17.99085377,<br> celldm(3)=10,<br> nat = 168 ,<br> ntyp = 3 ,<br> ecutwfc =50,<br> ecutrho =400,<br> smearing='mp',<br> occupations='smearing',<br> degauss=0.03,<br> /<br> &electrons<br> diagonalization='david',<br> conv_thr = 1.d-9,<br> mixing_mode = 'plain',<br> /<br> &ions<br> /<br>ATOMIC_SPECIES<br>Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF<br>O 15.999000 O.pbe-n-rrkjus_psl.0.1.UPF<br>H 1.000800 H.pbe-rrkjus_psl.0.1.UPF<br>ATOMIC_POSITIONS crystal<br>Al 0.000000000 0.000000000 0.095697893<br>Al 0.000000000 0.000000000 0.177259148<br>Al 0.000000000 0.000000000 0.040053860<br>Al 0.000000000 0.000000000 0.232903158<br>Al 0.333333311 0.166666621 0.187801968<br>Al 0.333333311 0.166666621 0.270721823<br>Al 0.333333311 0.166666621 0.131337383<br>Al 0.333333311 0.166666621 0.045832216<br>Al 0.166666682 0.333333364 0.002235215<br>Al 0.166666682 0.333333364 0.085155073<br>Al 0.166666682 0.333333364 0.227124825<br>Al 0.166666682 0.333333364 0.141619636<br>Al 0.500000000 0.000000000 0.095697893<br>Al 0.500000000 0.000000000 0.177259148<br>Al 0.500000000 0.000000000 0.040053860<br>Al 0.500000000 0.000000000 0.232903158<br>Al 0.833333311 0.166666621 0.187801968<br>Al 0.833333311 0.166666621 0.270721823<br>Al 0.833333311 0.166666621 0.131337383<br>Al 0.833333311 0.166666621 0.045832216<br>Al 0.666666682 0.333333364 0.002235215<br>Al 0.666666682 0.333333364 0.085155073<br>Al 0.666666682 0.333333364 0.227124825<br>Al 0.666666682 0.333333364 0.141619636<br>Al 0.500000000 0.500000000 0.095697893<br>Al 0.500000000 0.500000000 0.177259148<br>Al 0.500000000 0.500000000 0.040053860<br>Al 0.500000000 0.500000000 0.232903158<br>Al 0.833333311 0.666666621 0.187801968<br>Al 0.833333311 0.666666621 0.270721823<br>Al 0.833333311 0.666666621 0.131337383<br>Al 0.833333311 0.666666621 0.045832216<br>Al 0.666666682 0.833333364 0.002235215<br>Al 0.666666682 0.833333364 0.085155073<br>Al 0.666666682 0.833333364 0.227124825<br>Al 0.666666682 0.833333364 0.141619636<br>Al 0.000000000 0.500000000 0.095697893<br>Al 0.000000000 0.500000000 0.177259148<br>Al 0.000000000 0.500000000 0.040053860<br>Al 0.000000000 0.500000000 0.232903158<br>Al 0.333333311 0.666666621 0.187801968<br>Al 0.333333311 0.666666621 0.270721823<br>Al 0.333333311 0.666666621 0.131337383<br>Al 0.333333311 0.666666621 0.045832216<br>Al 0.166666682 0.833333364 0.002235215<br>Al 0.166666682 0.833333364 0.085155073<br>Al 0.166666682 0.833333364 0.227124825<br>Al 0.166666682 0.833333364 0.141619636<br>O 0.155404208 0.001886947 0.067662578<br>O 0.344595898 -0.001886947 0.205294440<br>O -0.001886987 0.153517181 0.067662578<br>O 0.001886979 0.346482804 0.205294440<br>O 0.346482772 0.344595857 0.067662578<br>O 0.153517221 0.155404128 0.205294440<br>O 0.171949672 0.170609214 0.023055667<br>O 0.333498557 0.320107131 0.159438914<br>O 0.329390758 0.001340470 0.023055667<br>O 0.179892883 0.013391458 0.159438914<br>O 0.328050321 0.329390771 0.249901352<br>O 0.013391439 0.333498589 0.113518146<br>O 0.166501497 0.179892975 0.113518146<br>O 0.001340490 0.171949804 0.249901352<br>O 0.320107118 -0.013391458 0.113518146<br>O -0.013391447 0.166501396 0.159438914<br>O -0.001340437 0.328050302 0.023055667<br>O 0.170609242 -0.001340470 0.249901352<br>O 0.181666250 0.166682692 0.300333049<br>O 0.333317280 0.014983569 0.300333049<br>O 0.485016464 0.318333724 0.300333049<br>O 0.014983590 0.181666382 -0.027376009<br>O 0.318333743 0.333317293 -0.027376009<br>O 0.166682713 0.485016416 -0.027376009<br>O 0.655404208 0.001886947 0.067662578<br>O 0.844595898 -0.001886947 0.205294440<br>O 0.498113014 0.153517181 0.067662578<br>O 0.501886979 0.346482804 0.205294440<br>O 0.846482772 0.344595857 0.067662578<br>O 0.653517221 0.155404128 0.205294440<br>O 0.671949672 0.170609214 0.023055667<br>O 0.833498557 0.320107131 0.159438914<br>O 0.829390758 0.001340470 0.023055667<br>O 0.679892883 0.013391458 0.159438914<br>O 0.828050321 0.329390771 0.249901352<br>O 0.513391439 0.333498589 0.113518146<br>O 0.666501497 0.179892975 0.113518146<br>O 0.501340490 0.171949804 0.249901352<br>O 0.820107118 -0.013391458 0.113518146<br>O 0.486608554 0.166501396 0.159438914<br>O 0.498659563 0.328050302 0.023055667<br>O 0.670609242 -0.001340470 0.249901352<br>O 0.681666250 0.166682692 0.300333049<br>O 0.833317280 0.014983569 0.300333049<br>O 0.985016464 0.318333724 0.300333049<br>O 0.514983590 0.181666382 -0.027376009<br>O 0.818333743 0.333317293 -0.027376009<br>O 0.666682713 0.485016416 -0.027376009<br>O 0.655404208 0.501886947 0.067662578<br>O 0.844595898 0.498113054 0.205294440<br>O 0.498113014 0.653517181 0.067662578<br>O 0.501886979 0.846482804 0.205294440<br>O 0.846482772 0.844595857 0.067662578<br>O 0.653517221 0.655404128 0.205294440<br>O 0.671949672 0.670609214 0.023055667<br>O 0.833498557 0.820107131 0.159438914<br>O 0.829390758 0.501340470 0.023055667<br>O 0.679892883 0.513391458 0.159438914<br>O 0.828050321 0.829390771 0.249901352<br>O 0.513391439 0.833498589 0.113518146<br>O 0.666501497 0.679892975 0.113518146<br>O 0.501340490 0.671949804 0.249901352<br>O 0.820107118 0.486608542 0.113518146<br>O 0.486608554 0.666501396 0.159438914<br>O 0.498659563 0.828050302 0.023055667<br>O 0.670609242 0.498659531 0.249901352<br>O 0.681666250 0.666682692 0.300333049<br>O 0.833317280 0.514983569 0.300333049<br>O 0.985016464 0.818333724 0.300333049<br>O 0.514983590 0.681666382 -0.027376009<br>O 0.818333743 0.833317293 -0.027376009<br>O 0.666682713 0.985016416 -0.027376009<br>O 0.155404208 0.501886947 0.067662578<br>O 0.344595898 0.498113054 0.205294440<br>O -0.001886987 0.653517181 0.067662578<br>O 0.001886979 0.846482804 0.205294440<br>O 0.346482772 0.844595857 0.067662578<br>O 0.153517221 0.655404128 0.205294440<br>O 0.171949672 0.670609214 0.023055667<br>O 0.333498557 0.820107131 0.159438914<br>O 0.329390758 0.501340470 0.023055667<br>O 0.179892883 0.513391458 0.159438914<br>O 0.328050321 0.829390771 0.249901352<br>O 0.013391439 0.833498589 0.113518146<br>O 0.166501497 0.679892975 0.113518146<br>O 0.001340490 0.671949804 0.249901352<br>O 0.320107118 0.486608542 0.113518146<br>O -0.013391447 0.666501396 0.159438914<br>O -0.001340437 0.828050302 0.023055667<br>O 0.170609242 0.498659531 0.249901352<br>O 0.181666250 0.666682692 0.300333049<br>O 0.333317280 0.514983569 0.300333049<br>O 0.485016464 0.818333724 0.300333049<br>O 0.014983590 0.681666382 -0.027376009<br>O 0.318333743 0.833317293 -0.027376009<br>O 0.166682713 0.985016416 -0.027376009<br>H 0.000000000 0.000000000 0.301962321<br>H 0.333333311 0.166666621 0.311183904<br>H 0.166666682 0.333333364 0.301819835<br>H 0.000000000 0.000000000 -0.029005281<br>H 0.333333311 0.166666621 -0.028862795<br>H 0.166666682 0.333333364 -0.038226863<br>H 0.500000000 0.000000000 0.301962321<br>H 0.833333311 0.166666621 0.311183904<br>H 0.666666682 0.333333364 0.301819835<br>H 0.500000000 0.000000000 -0.029005281<br>H 0.833333311 0.166666621 -0.028862795<br>H 0.666666682 0.333333364 -0.038226863<br>H 0.500000000 0.500000000 0.301962321<br>H 0.833333311 0.666666621 0.311183904<br>H 0.666666682 0.833333364 0.301819835<br>H 0.500000000 0.500000000 -0.029005281<br>H 0.833333311 0.666666621 -0.028862795<br>H 0.666666682 0.833333364 -0.038226863<br>H 0.000000000 0.500000000 0.301962321<br>H 0.333333311 0.666666621 0.311183904<br>H 0.166666682 0.833333364 0.301819835<br>H 0.000000000 0.500000000 -0.029005281<br>H 0.333333311 0.666666621 -0.028862795<br>H 0.166666682 0.833333364 -0.038226863<br>K_POINTS automatic<br>1 1 1 1 1 1<br>- - - - - <br></div><div><br></div><div>Best Regards,</div><div><br></div><div>Dan Gil</div><div>PhD Candidate</div><div>Department of Chemical and Biomolecular Engineering</div><div>Case Western Reserve University<br></div></div>
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