Dear all, I'm using QE to plot the layer-averaged potential for hematite (Fe2O3) surface slabs. I did scf (pw.x) first, then got the potential (pp.x), and finally tried to make layer-averaged potential (average.x) along surface normal. The first 2 steps were successful and finished in ~10 minutes. But in the last step, the output file of average.x just stopped at the beginning for several days without any new update like this: ---------------------- Program AVERAGE v.5.1.1 starts on 20Sep2015 at 16:58:27
This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 16 processors R & G space division: proc/nbgrp/npool/nimage = 16 Reading header from file Fe2O3.potential Info: using nr1, nr2, nr3 values from input Info: using nr1s, nr2s, nr3s values from input ---------------------- And currently the all the files in the working directory are: 2779 Sep 20 16:48 QEneonscript_pot_avg 2 Sep 20 16:49 results 2150 Sep 20 16:49 Fe2O3.scf.in 19 Sep 20 16:58 temp 127237 Sep 20 16:58 Fe2O3.scf.out 138 Sep 20 16:58 Fe2O3.pp.in 16051771 Sep 20 16:58 Fe2O3.potential 2263 Sep 20 16:58 Fe2O3.pp.out 39 Sep 20 16:58 Fe2O3.avg.in 696 Sep 20 16:59 Fe2O3.avg.out I'm very confused about it. I don't know if I missed anything in the script for the last step. Here I added the entire run script (QEneonscript_pot_avg) of this calculation with all 3 steps below. Thank you very much for helping me with this! Regards, Xu Huang Below is the QEneonscript_pot_avg file: ----------------------------------------------------------- #!/bin/bash #$ -S /bin/bash #$ -N uhv_pot #$ -cwd #$ -q UI #$ -l std_mem #$ -pe 16cpn 16 module load espresso/5.1.1 BIN_DIR=/opt/quantum-espresso/5.1.1/ temp=$PWD/temp mkdir -p $temp results=$PWD/results mkdir -p $results cat > Fe2O3.scf.in <<EOF &CONTROL calculation = 'scf', pseudo_dir = '/Users/xhuang3/pwf/', outdir='$temp/', prefix = 'Fe2O3', / &SYSTEM ibrav = 4, celldm(1) = 9.536271655, celldm(3) = 6.000000000, nat = 30, ntyp = 3, ecutwfc = 35, ecutrho = 280, occupations = 'smearing', smearing = 'mp', degauss = 0.02, nspin = 2, starting_magnetization(1) = 0.5, starting_magnetization(2) = -0.5, / &ELECTRONS mixing_beta = 0.4, conv_thr = 1.0d-6, / ATOMIC_SPECIES Fe1 1.0 Fe.pbe-nd-rrkjus.UPF Fe2 1.0 Fe.pbe-nd-rrkjus.UPF O 1.0 O.pbe-rrkjus.UPF ATOMIC_POSITIONS {crystal} Fe1 0.333333330 0.333333330 0.019799034 Fe2 0.666666670 0.000000000 0.060629428 Fe2 0.000000000 0.666666670 0.075292861 Fe1 0.333333330 0.333333330 0.135189943 Fe1 0.666666670 0.000000000 0.155817104 Fe2 0.000000000 0.666666670 0.210485936 Fe2 0.333333330 0.333333330 0.232350369 Fe1 0.666666670 0.000000000 0.287045648 Fe1 0.000000000 0.666666670 0.307656149 Fe2 0.333333330 0.333333330 0.367558597 Fe2 0.666666670 0.000000000 0.382170005 Fe1 0.000000000 0.666666670 0.423088504 O -0.008926107 -0.020983988 0.031308650 O 0.321275458 0.675592765 0.031308650 O 0.687650647 0.345391225 0.031308650 O -0.021172740 0.313345511 0.106625540 O 0.667851616 0.687839421 0.106625540 O 0.353321125 -0.001184934 0.106625540 O 0.024534827 0.024970890 0.183306362 O 0.333769369 0.642131830 0.183306362 O 0.641695804 0.332897279 0.183306362 O -0.000469120 0.357826954 0.259526509 O 0.691629403 0.667135802 0.259526509 O 0.308839717 -0.024962756 0.259526509 O -0.019998485 0.001310105 0.336192461 O 0.354641930 0.686665178 0.336192461 O 0.665356554 0.312024717 0.336192461 O 0.012004812 0.324454789 0.411508891 O 0.645783306 0.654661835 0.411508891 O 0.342211883 0.020883376 0.411508891 K_POINTS (automatic) 4 4 1 1 1 1 EOF mpirun -n 16 $BIN_DIR/pw.x < Fe2O3.scf.in > Fe2O3.scf.out cat > Fe2O3.pp.in <<EOF &inputpp prefix = 'Fe2O3' outdir='$temp/', filplot = 'Fe2O3.potential' plot_num = 1 / EOF mpirun -n 16 $BIN_DIR/pp.x < Fe2O3.pp.in > Fe2O3.pp.out ### average calculation cat > Fe2O3.avg.in <<EOF 1 Fe2O3.potential 1.0d0 480 3 4.000000 EOF mpirun -n 16 $BIN_DIR/average.x < Fe2O3.avg.in > Fe2O3.avg.out mv Fe2O3.* $results/
_______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum