<html><head></head><body><div class="ydp249395aeyahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div><div dir="ltr" data-setdir="false">Dear All</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Performed scf calculation followed by pp.x with input :</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div>&inputpp<br> prefix = 'MoSSe',<br> outdir = './',<br> filplot = 'charge_density',<br> plot_num = 0<br>/<br>&plot<br> nfile = 1,<br> filepp(1) = 'charge_density',<br> weight(1) = 1.0,<br> iflag = 3,<br> output_format = 6<br> fileout= 'charge_density.cube'<br>/<br><br></div>But the generated output charge_density wrongly interprets atoms:</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div> 27 27 180 27 27 180 3 3<br> 0 5.98268394 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000<br> 1.0000000000000000 0.0000000000000000 0.0000000000000000 <br> 0.49996841340535103 0.86597069419766792 0.0000000000000000 <br> 0.0000000000000000 0.0000000000000000 6.3158343598976590 <br> 181.3269592522 4.0000000000 50.0000000000 0<br> 1 Mo 14.00<br> 2 6.00<br> 3 S 16.00<br> 1 1.258220000 1.095970000 2.425560000 1<br> 2 2.516310000 2.193870000 1.936220000 2<br> 3 2.516310000 2.193870000 2.975630000 3</div> </div><div dir="ltr" data-setdir="false">And also wrong and missing atoms in .cube file with the header:</div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false"><div> Cubefile created from PWScf calculation<br>Contains the selected quantity on a FFT grid<br> 3 0.000000 0.000000 0.000000<br> 27 0.221581 0.000000 0.000000<br> 27 0.110783 0.191883 0.000000<br> 180 0.000000 0.000000 0.209920<br> 42 42.000000 4.536380 1.376013 14.511359<br> 0 0.000000 3.089297 2.763573 11.583792<br> 16 16.000000 3.089297 2.763573 17.802254</div> Is there something wrong with my input files ?????<br></div><div><br></div><div class="ydp249395aesignature"><div style="font-size:13px;font-family:Helvetica, Arial, sans-serif;"><div><font size="3" color="#a46016" face="lucida console, sans-serif"><b>Ankush Bharti</b></font></div><div><font color="#a46016" face="lucida console, sans-serif">Theoretical and Computational</font></div><div><font color="#a46016" face="lucida console, sans-serif">Condensed Matter Physics</font></div><div><font color="#a46016" face="lucida console, sans-serif">Department of Physics</font></div><div><font color="#a46016" face="lucida console, sans-serif">Himachal Pradesh University<span style="background-color:rgb(91, 136, 40);"></span></font></div><div><font color="#a46016" face="lucida console, sans-serif">Shimla-171005</font></div><div><div><font color="#a46016" face="lucida console, sans-serif">Contact: +91-9459681650<br><br></font></div><div><br></div></div></div></div></div></div></body></html>