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

[Bibhas Manna]

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 <degironc at 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
>
>
>
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