<div dir="ltr"><div><div>Dear Sir,<br><br></div><div>Thanking you for your quick reply.<br><br></div>I have used the same parameter for three charges. Following are the input pp.x files:<br><br></div><b>For Substrate + molecules:<br></b>&inputpp<br> prefix = 'PG_4_HCHO_PBE'<br> outdir = './tmp/'<br> filplot = 'PG_4_HCHO_charge'<br> plot_num= 0<br> /<br> &plot <br> nfile = 1<br> filepp(1) = 'PG_4_HCHO_charge'<br> weight(1) = 1.0<br> iflag = 2<br> output_format = 3<br> fileout = 'PG4_HCHO.rho.dat'<br> e1(1) =1.0, e1(2)=0, e1(3) = 0.0,<br> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br> nx=56, ny=40<br> /<br><div><div><b>For Substrate only:<br></b>&inputpp<br> prefix = 'PG_4_PBE'<br> outdir = './tmp/'<br> filplot = 'PG_4_charge'<br> plot_num= 0<br> /<br> &plot <br> nfile = 1<br> filepp(1) = 'PG_4_charge'<br> weight(1) = 1.0<br> iflag = 2<br> output_format = 3<br> fileout = 'PG4.rho.dat'<br> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,<br> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br> nx=56, ny=40,<br> /<b><br></b><br><b><b>For Gas molecule only:<br></b></b>&inputpp<br> prefix = 'HCHO_PBE'<br> outdir = './tmp/'<br> filplot = 'HCHO_charge'<br> plot_num= 0<br> /<br> &plot <br> nfile = 1<br> filepp(1) = 'HCHO_charge'<br> weight(1) = 1.0<br> iflag = 2<br> output_format = 3<br> fileout = 'HCHO.rho.dat'<br> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,<br> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br> nx=56, ny=40, <b><b><br></b></b>/<br> I am actually getting error in the reading of the filepp(2) as follows:<br><br>Reading header from file PG_4_HCHO_charge<br><br> Info: using nr1, nr2, nr3 values from input<br> Reading data from file PG_4_HCHO_charge<br> Reading data from file PG_4_charge<br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> Error in routine chdens (1):<br> incompatible gcutm or dual or ecut<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br> stopping ...<br><br></div><div>Thanks.<br></div><div>Bibhas<br></div></div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Aug 12, 2017 at 7:59 PM, stefano de gironcoli <span dir="ltr"><<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div bgcolor="#FFFFFF" text="#000000">
<div class="m_74300113796195453moz-cite-prefix">you need to compute the three charges
with the same parameters<br>
<br>
stefano<div><div class="h5"><br>
<br>
On 12/08/2017 16:20, Bibhas Manna wrote:<br>
</div></div></div>
<blockquote type="cite"><div><div class="h5">
<div dir="ltr">Dear All,<br>
<br>
I am very new to Quantum Espresso. I want to get a charge
density difference plot for a gas molecule adsorbed on the
single layer graphene surface. Presently I am using pp.x to
compute the same in QE v.5.1 following an equation:<br>
<br>
∆ρ=ρAB – ρA-ρB<br>
<br>
Where, ρAB, ρA and ρB are the charge densities of graphene
-molecule complex, graphene and molecule respectively. I have
successfully computed all of these three charge densities using
pp.x. Now, I am trying to find out the charge density difference
using pp.x with nfile = 3, while all of these three charge files
are available to me as inputs.<br>
<br>
Unfortunately, I got an error in the output log: <b>Error in
routine chdens (1):<br>
incompatible gcutm or dual or ecut</b><br>
<br>
Since, I have different number of atoms in each of the three
files, how can I make the charge files having same number of
atomic coordinates?<br>
<br>
I am sharing my input and output files for your kind
considerations.<br>
<br>
Can you help me to solve this problem?<br>
<br>
Thanks with regards,<br>
Bibhas Manna<br>
Research Scholar,<br>
IIT Kharagpur, India<br>
<br>
</div>
<br>
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