Dear Stefano Sir, Thank you once again.
I will try to recompute the same following your suggestions. Thanking you. Bibhas On Sat, Aug 12, 2017 at 8:38 PM, stefano de gironcoli <[email protected]> wrote: > 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 > > > > > On 12/08/2017 17:04, Bibhas Manna wrote: > > Dear Matthieu, > > Since, I have done the geometry relaxation using *vc-relax,* how can I > maintain the same *Cell_Parameters* for all the three cases. > > Thanks. > Bibhas > > > On Sat, Aug 12, 2017 at 8:22 PM, Matthieu Fortin-Deschênes < > [email protected]> 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 <[email protected]> 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 < >> [email protected]> >> > 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 >> >> [email protected]http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> >> >> >> >> _______________________________________________ >> >> Pw_forum mailing list >> >> [email protected] >> >> http://pwscf.org/mailman/listinfo/pw_forum >> >> >> >> >> >> _______________________________________________ >> Pw_forum mailing list >> [email protected] >> http://pwscf.org/mailman/listinfo/pw_forum >> > > > > _______________________________________________ > Pw_forum mailing > [email protected]http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
