[QE-users] Wrong interpretation of atomic number and missing atoms in .cube file generated by pp.x utility

[Ankush Bharti]

Dear All
Performed scf calculation followed by pp.x with input :
&inputpp
    prefix = 'MoSSe',
    outdir = './',
    filplot = 'charge_density',
    plot_num = 0
/
&plot
    nfile = 1,
    filepp(1) = 'charge_density',
    weight(1) = 1.0,
    iflag = 3,
    output_format = 6
    fileout= 'charge_density.cube'
/

But the generated output charge_density wrongly interprets atoms:
      27      27     180      27      27     180       3       3
     0        5.98268394      0.00000000      0.00000000      0.00000000      0.00000000      0.00000000
   1.0000000000000000        0.0000000000000000        0.0000000000000000     
  0.49996841340535103       0.86597069419766792        0.0000000000000000     
   0.0000000000000000        0.0000000000000000        6.3158343598976590     
      181.3269592522        4.0000000000       50.0000000000     0
   1   Mo   14.00
   2         6.00
   3   S    16.00
   1       1.258220000    1.095970000    2.425560000    1
   2       2.516310000    2.193870000    1.936220000    2
   3       2.516310000    2.193870000    2.975630000    3   And also wrong and missing atoms in .cube file with the header:
 Cubefile created from PWScf calculation
Contains the selected quantity on a FFT grid
    3    0.000000    0.000000    0.000000
   27    0.221581    0.000000    0.000000
   27    0.110783    0.191883    0.000000
  180    0.000000    0.000000    0.209920
   42   42.000000    4.536380    1.376013   14.511359
    0    0.000000    3.089297    2.763573   11.583792
   16   16.000000    3.089297    2.763573   17.802254  Is there something wrong with my input files ?????

Ankush BhartiTheoretical and ComputationalCondensed Matter PhysicsDepartment of PhysicsHimachal Pradesh UniversityShimla-171005Contact: +91-9459681650


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