[Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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

Re: [Pw_forum] cp.x and the autocorrelation function of dipoles

Dear Christoph I suppose that you can filter out the R0 translation to obtain the autocorrelation of the dipole moment across the trajectory. > Total0.2108 -0.36230.1151 au, 0.5358 -0.9209 > 0.2925 Debye before FFT the autocorrelation function you may also try to

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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:* prefix = 'PG_4_HCHO_PBE' outdir = './tmp/' filplot = 'PG_4_HCHO_charge' plot_num= 0 / nfile = 1 filepp(1)

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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 a écrit : > Dear Sir, > > Thanking you for your quick reply. > > I have used the same parameter for three charges.

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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 a écrit : > >> Dear Sir, >> >>

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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 < matthieu.fortin-desche...@polymtl.ca> wrote: > I'm no expert, but I

Re: [Pw_forum] Help me to solve a problem in Charge Density Difference calculation using Quantum Espresso

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,

[Pw_forum] Namelist Error

Good evening, I am encountering an error I know not how to resolve as a namelist error (Error in routine read_namelists (19):). I do not believe I lack any commas as needed, but clearly I do not appreciate my syntax error. calculation = "relax"

Re: [Pw_forum] Namelist Error

Hi Robert, You need only for * 'vc-relax' or 'vc-md.* You don't need that name list for 'relax' calculation. Regards, Isaiah On Sat, Aug 12, 2017 at 8:39 PM, Robert Molt < r.molt.chemical.phys...@gmail.com> wrote: > Good evening, > > I am encountering an error I know not how to resolve as a

Re: [Pw_forum] Namelist Error

On Sat, Aug 12, 2017 at 9:39 PM, Robert Molt < r.molt.chemical.phys...@gmail.com> wrote: > > I am encountering an error I know not how to resolve as a namelist error > (Error in routine read_namelists (19):). I do not believe I lack any > commas you lack for sure some " or ' here:

Re: [Pw_forum] Namelist Error

Good evening, I am confused on the rules for the quotes. The below is another file I used for calculation (a vx-relax, which is why I left some of those fields for the previously posted input file), which ran just fine. In this one, I did not use quotes around many of the items in and it