`you take the final vc-relaxed cell and assume the same for the two`

`separate fragments.`

`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.`

stefano

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On 12/08/2017 17:04, Bibhas Manna wrote:

Dear Matthieu,Since, I have done the geometry relaxation using *vc-relax,* how can Imaintain the same *Cell_Parameters* for all the three cases.Thanks. BibhasOn Sat, Aug 12, 2017 at 8:22 PM, Matthieu Fortin-Deschênes<matthieu.fortin-desche...@polymtl.ca<mailto:matthieu.fortin-desche...@polymtl.ca>> wrote:I'm no expert, but I think you need to make the scf calculations with the same parameters, especially ecutrho and CELL_PARAMETERS. Matthieu Bibhas Manna <mannabib...@gmail.com <mailto:mannabib...@gmail.com>> a écrit : > Dear Sir, > > Thanking you for your quick reply. > > I have used the same parameter for three charges. Following are the input > pp.x files: > > > *For Substrate + molecules:*&inputpp > prefix = 'PG_4_HCHO_PBE' > outdir = './tmp/' > filplot = 'PG_4_HCHO_charge' > plot_num= 0 > / > &plot > nfile = 1 > filepp(1) = 'PG_4_HCHO_charge' > weight(1) = 1.0 > iflag = 2 > output_format = 3 > fileout = 'PG4_HCHO.rho.dat' > e1(1) =1.0, e1(2)=0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > nx=56, ny=40 > / > > *For Substrate only:*&inputpp > prefix = 'PG_4_PBE' > outdir = './tmp/' > filplot = 'PG_4_charge' > plot_num= 0 > / > &plot > nfile = 1 > filepp(1) = 'PG_4_charge' > weight(1) = 1.0 > iflag = 2 > output_format = 3 > fileout = 'PG4.rho.dat' > e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > nx=56, ny=40, > / > > > *For Gas molecule only:*&inputpp > prefix = 'HCHO_PBE' > outdir = './tmp/' > filplot = 'HCHO_charge' > plot_num= 0 > / > &plot > nfile = 1 > filepp(1) = 'HCHO_charge' > weight(1) = 1.0 > iflag = 2 > output_format = 3 > fileout = 'HCHO.rho.dat' > e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0, > e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0, > nx=56, ny=40, > / > I am actually getting error in the reading of the filepp(2) as follows: > > Reading header from file PG_4_HCHO_charge > > Info: using nr1, nr2, nr3 values from input > Reading data from file PG_4_HCHO_charge > Reading data from file PG_4_charge > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine chdens (1): > incompatible gcutm or dual or ecut > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > stopping ... > > Thanks. > Bibhas > > On Sat, Aug 12, 2017 at 7:59 PM, stefano de gironcoli <degir...@sissa.it <mailto:degir...@sissa.it>> > wrote: > >> you need to compute the three charges with the same parameters >> >> stefano >> >> >> On 12/08/2017 16:20, Bibhas Manna wrote: >> >> Dear All, >> >> 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: >> >> ∆ρ=ρAB – ρA-ρB >> >> 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. >> >> Unfortunately, I got an error in the output log: >> *Error in routine chdens (1): >> incompatible gcutm or dual or ecut* >> >> 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? >> >> I am sharing my input and output files for your kind considerations. >> >> Can you help me to solve this problem? >> >> Thanks with regards, >> Bibhas Manna >> Research Scholar, >> IIT Kharagpur, India >> >> >> >> _______________________________________________ >> Pw_forum mailing >> listPw_forum@pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> >> http://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum> >> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org <mailto:Pw_forum@pwscf.org> http://pwscf.org/mailman/listinfo/pw_forum <http://pwscf.org/mailman/listinfo/pw_forum> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum

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