Hi, I am using pwscf v6.3, and running into some issues that I could not resolve.
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. 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. - - - - - /tmp/slurm/job8327489/slurm_script: line 11: 111713 Killed pw.x < sapphire.pw.in > sapphire.pw.out slurmstepd: error: Exceeded step memory limit at some point. - - - - - When I run it on my personal computer, I get this error: - - - - - task # 0 from diropn : error # 10 error opening sapphire/pwscf.wfc1 - - - - - And indeed, there is no pwscf.wfc1 to be seen. Here is the input: - - - - - &control calculation='relax', wf_collect = .true. , outdir = 'sapphire' , restart_mode = 'from_scratch' , pseudo_dir = 'pseudo' , disk_io = 'low' , verbosity = 'low' , max_seconds = 72000 , / &system ibrav = 4 , celldm(1)=17.99085377, celldm(3)=10, nat = 168 , ntyp = 3 , ecutwfc =50, ecutrho =400, smearing='mp', occupations='smearing', degauss=0.03, / &electrons diagonalization='david', conv_thr = 1.d-9, mixing_mode = 'plain', / &ions / ATOMIC_SPECIES Al 26.981539 Al.pbe-n-rrkjus_psl.0.1.UPF O 15.999000 O.pbe-n-rrkjus_psl.0.1.UPF H 1.000800 H.pbe-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS crystal Al 0.000000000 0.000000000 0.095697893 Al 0.000000000 0.000000000 0.177259148 Al 0.000000000 0.000000000 0.040053860 Al 0.000000000 0.000000000 0.232903158 Al 0.333333311 0.166666621 0.187801968 Al 0.333333311 0.166666621 0.270721823 Al 0.333333311 0.166666621 0.131337383 Al 0.333333311 0.166666621 0.045832216 Al 0.166666682 0.333333364 0.002235215 Al 0.166666682 0.333333364 0.085155073 Al 0.166666682 0.333333364 0.227124825 Al 0.166666682 0.333333364 0.141619636 Al 0.500000000 0.000000000 0.095697893 Al 0.500000000 0.000000000 0.177259148 Al 0.500000000 0.000000000 0.040053860 Al 0.500000000 0.000000000 0.232903158 Al 0.833333311 0.166666621 0.187801968 Al 0.833333311 0.166666621 0.270721823 Al 0.833333311 0.166666621 0.131337383 Al 0.833333311 0.166666621 0.045832216 Al 0.666666682 0.333333364 0.002235215 Al 0.666666682 0.333333364 0.085155073 Al 0.666666682 0.333333364 0.227124825 Al 0.666666682 0.333333364 0.141619636 Al 0.500000000 0.500000000 0.095697893 Al 0.500000000 0.500000000 0.177259148 Al 0.500000000 0.500000000 0.040053860 Al 0.500000000 0.500000000 0.232903158 Al 0.833333311 0.666666621 0.187801968 Al 0.833333311 0.666666621 0.270721823 Al 0.833333311 0.666666621 0.131337383 Al 0.833333311 0.666666621 0.045832216 Al 0.666666682 0.833333364 0.002235215 Al 0.666666682 0.833333364 0.085155073 Al 0.666666682 0.833333364 0.227124825 Al 0.666666682 0.833333364 0.141619636 Al 0.000000000 0.500000000 0.095697893 Al 0.000000000 0.500000000 0.177259148 Al 0.000000000 0.500000000 0.040053860 Al 0.000000000 0.500000000 0.232903158 Al 0.333333311 0.666666621 0.187801968 Al 0.333333311 0.666666621 0.270721823 Al 0.333333311 0.666666621 0.131337383 Al 0.333333311 0.666666621 0.045832216 Al 0.166666682 0.833333364 0.002235215 Al 0.166666682 0.833333364 0.085155073 Al 0.166666682 0.833333364 0.227124825 Al 0.166666682 0.833333364 0.141619636 O 0.155404208 0.001886947 0.067662578 O 0.344595898 -0.001886947 0.205294440 O -0.001886987 0.153517181 0.067662578 O 0.001886979 0.346482804 0.205294440 O 0.346482772 0.344595857 0.067662578 O 0.153517221 0.155404128 0.205294440 O 0.171949672 0.170609214 0.023055667 O 0.333498557 0.320107131 0.159438914 O 0.329390758 0.001340470 0.023055667 O 0.179892883 0.013391458 0.159438914 O 0.328050321 0.329390771 0.249901352 O 0.013391439 0.333498589 0.113518146 O 0.166501497 0.179892975 0.113518146 O 0.001340490 0.171949804 0.249901352 O 0.320107118 -0.013391458 0.113518146 O -0.013391447 0.166501396 0.159438914 O -0.001340437 0.328050302 0.023055667 O 0.170609242 -0.001340470 0.249901352 O 0.181666250 0.166682692 0.300333049 O 0.333317280 0.014983569 0.300333049 O 0.485016464 0.318333724 0.300333049 O 0.014983590 0.181666382 -0.027376009 O 0.318333743 0.333317293 -0.027376009 O 0.166682713 0.485016416 -0.027376009 O 0.655404208 0.001886947 0.067662578 O 0.844595898 -0.001886947 0.205294440 O 0.498113014 0.153517181 0.067662578 O 0.501886979 0.346482804 0.205294440 O 0.846482772 0.344595857 0.067662578 O 0.653517221 0.155404128 0.205294440 O 0.671949672 0.170609214 0.023055667 O 0.833498557 0.320107131 0.159438914 O 0.829390758 0.001340470 0.023055667 O 0.679892883 0.013391458 0.159438914 O 0.828050321 0.329390771 0.249901352 O 0.513391439 0.333498589 0.113518146 O 0.666501497 0.179892975 0.113518146 O 0.501340490 0.171949804 0.249901352 O 0.820107118 -0.013391458 0.113518146 O 0.486608554 0.166501396 0.159438914 O 0.498659563 0.328050302 0.023055667 O 0.670609242 -0.001340470 0.249901352 O 0.681666250 0.166682692 0.300333049 O 0.833317280 0.014983569 0.300333049 O 0.985016464 0.318333724 0.300333049 O 0.514983590 0.181666382 -0.027376009 O 0.818333743 0.333317293 -0.027376009 O 0.666682713 0.485016416 -0.027376009 O 0.655404208 0.501886947 0.067662578 O 0.844595898 0.498113054 0.205294440 O 0.498113014 0.653517181 0.067662578 O 0.501886979 0.846482804 0.205294440 O 0.846482772 0.844595857 0.067662578 O 0.653517221 0.655404128 0.205294440 O 0.671949672 0.670609214 0.023055667 O 0.833498557 0.820107131 0.159438914 O 0.829390758 0.501340470 0.023055667 O 0.679892883 0.513391458 0.159438914 O 0.828050321 0.829390771 0.249901352 O 0.513391439 0.833498589 0.113518146 O 0.666501497 0.679892975 0.113518146 O 0.501340490 0.671949804 0.249901352 O 0.820107118 0.486608542 0.113518146 O 0.486608554 0.666501396 0.159438914 O 0.498659563 0.828050302 0.023055667 O 0.670609242 0.498659531 0.249901352 O 0.681666250 0.666682692 0.300333049 O 0.833317280 0.514983569 0.300333049 O 0.985016464 0.818333724 0.300333049 O 0.514983590 0.681666382 -0.027376009 O 0.818333743 0.833317293 -0.027376009 O 0.666682713 0.985016416 -0.027376009 O 0.155404208 0.501886947 0.067662578 O 0.344595898 0.498113054 0.205294440 O -0.001886987 0.653517181 0.067662578 O 0.001886979 0.846482804 0.205294440 O 0.346482772 0.844595857 0.067662578 O 0.153517221 0.655404128 0.205294440 O 0.171949672 0.670609214 0.023055667 O 0.333498557 0.820107131 0.159438914 O 0.329390758 0.501340470 0.023055667 O 0.179892883 0.513391458 0.159438914 O 0.328050321 0.829390771 0.249901352 O 0.013391439 0.833498589 0.113518146 O 0.166501497 0.679892975 0.113518146 O 0.001340490 0.671949804 0.249901352 O 0.320107118 0.486608542 0.113518146 O -0.013391447 0.666501396 0.159438914 O -0.001340437 0.828050302 0.023055667 O 0.170609242 0.498659531 0.249901352 O 0.181666250 0.666682692 0.300333049 O 0.333317280 0.514983569 0.300333049 O 0.485016464 0.818333724 0.300333049 O 0.014983590 0.681666382 -0.027376009 O 0.318333743 0.833317293 -0.027376009 O 0.166682713 0.985016416 -0.027376009 H 0.000000000 0.000000000 0.301962321 H 0.333333311 0.166666621 0.311183904 H 0.166666682 0.333333364 0.301819835 H 0.000000000 0.000000000 -0.029005281 H 0.333333311 0.166666621 -0.028862795 H 0.166666682 0.333333364 -0.038226863 H 0.500000000 0.000000000 0.301962321 H 0.833333311 0.166666621 0.311183904 H 0.666666682 0.333333364 0.301819835 H 0.500000000 0.000000000 -0.029005281 H 0.833333311 0.166666621 -0.028862795 H 0.666666682 0.333333364 -0.038226863 H 0.500000000 0.500000000 0.301962321 H 0.833333311 0.666666621 0.311183904 H 0.666666682 0.833333364 0.301819835 H 0.500000000 0.500000000 -0.029005281 H 0.833333311 0.666666621 -0.028862795 H 0.666666682 0.833333364 -0.038226863 H 0.000000000 0.500000000 0.301962321 H 0.333333311 0.666666621 0.311183904 H 0.166666682 0.833333364 0.301819835 H 0.000000000 0.500000000 -0.029005281 H 0.333333311 0.666666621 -0.028862795 H 0.166666682 0.833333364 -0.038226863 K_POINTS automatic 1 1 1 1 1 1 - - - - - Best Regards, Dan Gil PhD Candidate Department of Chemical and Biomolecular Engineering Case Western Reserve University
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