<div dir="ltr"><div><div><div><div>Dear Stefano Sir,<br><br></div>Thank you once again. <br><br></div>I will try to recompute the same following your suggestions.<br><br></div>Thanking you.<br></div>Bibhas<br></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Aug 12, 2017 at 8:38 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_7582748125760767569moz-cite-prefix">you take the final vc-relaxed cell and
      assume the same for the two separate fragments.<br>
      And you need to redo the scf calculation (only the scf
      calculation) of the combined system so as to have the same
      parameters for all three.<span class="HOEnZb"><font color="#888888"><br>
       <br>
      stefano</font></span><div><div class="h5"><br>
      <br>
      <br>
      <br>
      On 12/08/2017 17:04, Bibhas Manna wrote:<br>
    </div></div></div><div><div class="h5">
    <blockquote type="cite">
      <div dir="ltr">
        <div>
          <div>
            <div>Dear Matthieu,<br>
              <br>
            </div>
            Since, I have done the geometry relaxation using <b>vc-relax,</b>
            how can I maintain the same <b>Cell_Parameters</b> for all
            the three cases.<br>
            <br>
          </div>
          Thanks.<br>
        </div>
        Bibhas<br>
        <div><br>
        </div>
      </div>
      <div class="gmail_extra"><br>
        <div class="gmail_quote">On Sat, Aug 12, 2017 at 8:22 PM,
          Matthieu Fortin-Deschênes <span dir="ltr"><<a href="mailto:matthieu.fortin-deschenes@polymtl.ca" target="_blank">matthieu.fortin-deschenes@<wbr>polymtl.ca</a>></span>
          wrote:<br>
          <blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I'm no
            expert, but I think you need to make the scf calculations
            with<br>
            the same parameters, especially ecutrho and CELL_PARAMETERS.<br>
            <br>
            Matthieu<br>
            <br>
            Bibhas Manna <<a href="mailto:mannabibhas@gmail.com" target="_blank">mannabibhas@gmail.com</a>> a
            écrit :<br>
            <span><br>
              > Dear Sir,<br>
              ><br>
              > Thanking you for your quick reply.<br>
              ><br>
              > I have used the same parameter for three charges.
              Following are the input<br>
              > pp.x files:<br>
              ><br>
              ><br>
            </span>> *For Substrate + molecules:*&inputpp<br>
            <span>>     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>
              ><br>
            </span>> *For Substrate only:*&inputpp<br>
            <span>>     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>
              >  /<br>
              ><br>
              ><br>
            </span>> *For Gas molecule only:*&inputpp<br>
            <div>
              <div class="m_7582748125760767569h5">>     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,<br>
                > /<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>
                > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
                >      Error in routine chdens (1):<br>
                >      incompatible gcutm or dual or ecut<br>
                ><br>
                > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
                ><br>
                >      stopping ...<br>
                ><br>
                > Thanks.<br>
                > Bibhas<br>
                ><br>
                > On Sat, Aug 12, 2017 at 7:59 PM, stefano de
                gironcoli <<a href="mailto:degironc@sissa.it" target="_blank">degironc@sissa.it</a>><br>
                > wrote:<br>
                ><br>
                >> you need to compute the three charges with the
                same parameters<br>
                >><br>
                >> stefano<br>
                >><br>
                >><br>
                >> On 12/08/2017 16:20, Bibhas Manna wrote:<br>
                >><br>
                >> Dear All,<br>
                >><br>
                >> I am very new to Quantum Espresso. I want to
                get a charge density<br>
                >> difference plot for a gas molecule adsorbed on
                the single layer graphene<br>
                >> surface. Presently I am using pp.x to compute
                the same in QE v.5.1<br>
                >> following an equation:<br>
                >><br>
                >>     ∆ρ=ρAB – ρA-ρB<br>
                >><br>
                >> Where, ρAB, ρA and ρB are the charge densities
                of graphene -molecule<br>
                >> complex, graphene and molecule respectively. I
                have successfully computed<br>
                >> all of these three charge densities using pp.x.
                Now, I am trying to find<br>
                >> out the charge density difference using pp.x
                with nfile = 3, while all of<br>
                >> these three charge files are available to me as
                inputs.<br>
                >><br>
                >> Unfortunately, I got an error in the output
                log:<br>
              </div>
            </div>
            >> *Error in routine chdens (1):<br>
            >>        incompatible gcutm or dual or ecut*<br>
            <span>>><br>
              >> Since, I have different number of atoms in each
              of the three files, how<br>
              >> 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>
              >><br>
              >><br>
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