[Pw_forum] Problem in average.x

[Huang, Xu]

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/

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