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<div style="direction: ltr;font-family: Tahoma;color: #000000;font-size: 10pt;">Dear all,<br>
<br>
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:<br>
----------------------<br>
Program AVERAGE v.5.1.1 starts on 20Sep2015 at 16:58:27 <br>
<br>
This program is part of the open-source Quantum ESPRESSO suite<br>
for quantum simulation of materials; please cite<br>
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br>
URL http://www.quantum-espresso.org", <br>
in publications or presentations arising from this work. More details at<br>
http://www.quantum-espresso.org/quote<br>
<br>
Parallel version (MPI), running on 16 processors<br>
R & G space division: proc/nbgrp/npool/nimage = 16<br>
Reading header from file Fe2O3.potential<br>
<br>
Info: using nr1, nr2, nr3 values from input<br>
<br>
Info: using nr1s, nr2s, nr3s values from input<br>
----------------------<br>
<br>
And currently the all the files in the working directory are:<br>
2779 Sep 20 16:48 QEneonscript_pot_avg<br>
2 Sep 20 16:49 results<br>
2150 Sep 20 16:49 Fe2O3.scf.in<br>
19 Sep 20 16:58 temp<br>
127237 Sep 20 16:58 Fe2O3.scf.out<br>
138 Sep 20 16:58 Fe2O3.pp.in<br>
16051771 Sep 20 16:58 Fe2O3.potential<br>
2263 Sep 20 16:58 Fe2O3.pp.out<br>
39 Sep 20 16:58 Fe2O3.avg.in<br>
696 Sep 20 16:59 Fe2O3.avg.out<br>
<br>
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!<br>
<br>
Regards,<br>
Xu Huang<br>
<br>
Below is the QEneonscript_pot_avg file:<br>
-----------------------------------------------------------<br>
#!/bin/bash<br>
#$ -S /bin/bash<br>
#$ -N uhv_pot<br>
#$ -cwd<br>
#$ -q UI<br>
#$ -l std_mem<br>
#$ -pe 16cpn 16<br>
<br>
module load espresso/5.1.1<br>
BIN_DIR=/opt/quantum-espresso/5.1.1/<br>
<br>
temp=$PWD/temp<br>
mkdir -p $temp<br>
<br>
results=$PWD/results<br>
mkdir -p $results<br>
<br>
cat > Fe2O3.scf.in <<EOF<br>
&CONTROL<br>
calculation = 'scf',<br>
pseudo_dir = '/Users/xhuang3/pwf/',<br>
outdir='$temp/',<br>
prefix = 'Fe2O3',<br>
/<br>
&SYSTEM<br>
ibrav = 4,<br>
celldm(1) = 9.536271655,<br>
celldm(3) = 6.000000000,<br>
nat = 30,<br>
ntyp = 3,<br>
ecutwfc = 35,<br>
ecutrho = 280,<br>
occupations = 'smearing',<br>
smearing = 'mp',<br>
degauss = 0.02,<br>
nspin = 2,<br>
starting_magnetization(1) = 0.5,<br>
starting_magnetization(2) = -0.5,<br>
/<br>
&ELECTRONS<br>
mixing_beta = 0.4,<br>
conv_thr = 1.0d-6,<br>
/<br>
ATOMIC_SPECIES<br>
Fe1 1.0 Fe.pbe-nd-rrkjus.UPF<br>
Fe2 1.0 Fe.pbe-nd-rrkjus.UPF<br>
O 1.0 O.pbe-rrkjus.UPF<br>
ATOMIC_POSITIONS {crystal}<br>
Fe1 0.333333330 0.333333330 0.019799034<br>
Fe2 0.666666670 0.000000000 0.060629428<br>
Fe2 0.000000000 0.666666670 0.075292861<br>
Fe1 0.333333330 0.333333330 0.135189943<br>
Fe1 0.666666670 0.000000000 0.155817104<br>
Fe2 0.000000000 0.666666670 0.210485936<br>
Fe2 0.333333330 0.333333330 0.232350369<br>
Fe1 0.666666670 0.000000000 0.287045648<br>
Fe1 0.000000000 0.666666670 0.307656149<br>
Fe2 0.333333330 0.333333330 0.367558597<br>
Fe2 0.666666670 0.000000000 0.382170005<br>
Fe1 0.000000000 0.666666670 0.423088504<br>
O -0.008926107 -0.020983988 0.031308650<br>
O 0.321275458 0.675592765 0.031308650<br>
O 0.687650647 0.345391225 0.031308650<br>
O -0.021172740 0.313345511 0.106625540<br>
O 0.667851616 0.687839421 0.106625540<br>
O 0.353321125 -0.001184934 0.106625540<br>
O 0.024534827 0.024970890 0.183306362<br>
O 0.333769369 0.642131830 0.183306362<br>
O 0.641695804 0.332897279 0.183306362<br>
O -0.000469120 0.357826954 0.259526509<br>
O 0.691629403 0.667135802 0.259526509<br>
O 0.308839717 -0.024962756 0.259526509<br>
O -0.019998485 0.001310105 0.336192461<br>
O 0.354641930 0.686665178 0.336192461<br>
O 0.665356554 0.312024717 0.336192461<br>
O 0.012004812 0.324454789 0.411508891<br>
O 0.645783306 0.654661835 0.411508891<br>
O 0.342211883 0.020883376 0.411508891<br>
K_POINTS (automatic)<br>
4 4 1 1 1 1<br>
EOF<br>
<br>
mpirun -n 16 $BIN_DIR/pw.x < Fe2O3.scf.in > Fe2O3.scf.out<br>
<br>
cat > Fe2O3.pp.in <<EOF<br>
&inputpp<br>
prefix = 'Fe2O3'<br>
outdir='$temp/',<br>
filplot = 'Fe2O3.potential'<br>
plot_num = 1<br>
/<br>
EOF<br>
<br>
mpirun -n 16 $BIN_DIR/pp.x < Fe2O3.pp.in > Fe2O3.pp.out<br>
<br>
### average calculation<br>
cat > Fe2O3.avg.in <<EOF<br>
1<br>
Fe2O3.potential<br>
1.0d0<br>
480<br>
3<br>
4.000000<br>
EOF<br>
<br>
mpirun -n 16 $BIN_DIR/average.x < Fe2O3.avg.in > Fe2O3.avg.out<br>
<br>
mv Fe2O3.* $results/<br>
<br>
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