On 12/08/2017 16:52, Matthieu Fortin-Deschênes 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 exactly. stefano
> > Bibhas Manna <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> >> 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 >>> >>> >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> Pw_forum@pwscf.org >>> http://pwscf.org/mailman/listinfo/pw_forum >>> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum