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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