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<div class="moz-cite-prefix">you take the final vc-relaxed cell and
assume the same for the two separate fragments.<br>
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.<br>
<br>
stefano<br>
<br>
<br>
<br>
On 12/08/2017 17:04, Bibhas Manna wrote:<br>
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cite="mid:CAM_TCnDzbmwhk7MY4KOdmnCj8M8zCat88p9MoQH8w5Wn3LUnGQ@mail.gmail.com">
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<div>Dear Matthieu,<br>
<br>
</div>
Since, I have done the geometry relaxation using <b>vc-relax,</b>
how can I maintain the same <b>Cell_Parameters</b> for all
the three cases.<br>
<br>
</div>
Thanks.<br>
</div>
Bibhas<br>
<div><br>
</div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Sat, Aug 12, 2017 at 8:22 PM,
Matthieu Fortin-Deschênes <span dir="ltr"><<a
href="mailto:matthieu.fortin-deschenes@polymtl.ca"
target="_blank" moz-do-not-send="true">matthieu.fortin-deschenes@polymtl.ca</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">I'm no
expert, but I think you need to make the scf calculations
with<br>
the same parameters, especially ecutrho and CELL_PARAMETERS.<br>
<br>
Matthieu<br>
<br>
Bibhas Manna <<a href="mailto:mannabibhas@gmail.com"
moz-do-not-send="true">mannabibhas@gmail.com</a>> a
écrit :<br>
<span class=""><br>
> Dear Sir,<br>
><br>
> Thanking you for your quick reply.<br>
><br>
> I have used the same parameter for three charges.
Following are the input<br>
> pp.x files:<br>
><br>
><br>
</span>> *For Substrate + molecules:*&inputpp<br>
<span class="">> prefix = 'PG_4_HCHO_PBE'<br>
> outdir = './tmp/'<br>
> filplot = 'PG_4_HCHO_charge'<br>
> plot_num= 0<br>
> /<br>
> &plot<br>
> nfile = 1<br>
> filepp(1) = 'PG_4_HCHO_charge'<br>
> weight(1) = 1.0<br>
> iflag = 2<br>
> output_format = 3<br>
> fileout = 'PG4_HCHO.rho.dat'<br>
> e1(1) =1.0, e1(2)=0, e1(3) = 0.0,<br>
> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br>
> nx=56, ny=40<br>
> /<br>
><br>
</span>> *For Substrate only:*&inputpp<br>
<span class="">> prefix = 'PG_4_PBE'<br>
> outdir = './tmp/'<br>
> filplot = 'PG_4_charge'<br>
> plot_num= 0<br>
> /<br>
> &plot<br>
> nfile = 1<br>
> filepp(1) = 'PG_4_charge'<br>
> weight(1) = 1.0<br>
> iflag = 2<br>
> output_format = 3<br>
> fileout = 'PG4.rho.dat'<br>
> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,<br>
> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br>
> nx=56, ny=40,<br>
> /<br>
><br>
><br>
</span>> *For Gas molecule only:*&inputpp<br>
<div>
<div class="h5">> prefix = 'HCHO_PBE'<br>
> outdir = './tmp/'<br>
> filplot = 'HCHO_charge'<br>
> plot_num= 0<br>
> /<br>
> &plot<br>
> nfile = 1<br>
> filepp(1) = 'HCHO_charge'<br>
> weight(1) = 1.0<br>
> iflag = 2<br>
> output_format = 3<br>
> fileout = 'HCHO.rho.dat'<br>
> e1(1) =1.0, e1(2)=0.0, e1(3) = 0.0,<br>
> e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,<br>
> nx=56, ny=40,<br>
> /<br>
> I am actually getting error in the reading of the
filepp(2) as follows:<br>
><br>
> Reading header from file PG_4_HCHO_charge<br>
><br>
> Info: using nr1, nr2, nr3 values from input<br>
> Reading data from file PG_4_HCHO_charge<br>
> Reading data from file PG_4_charge<br>
><br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
> Error in routine chdens (1):<br>
> incompatible gcutm or dual or ecut<br>
><br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%<br>
><br>
> stopping ...<br>
><br>
> Thanks.<br>
> Bibhas<br>
><br>
> On Sat, Aug 12, 2017 at 7:59 PM, stefano de
gironcoli <<a href="mailto:degironc@sissa.it"
moz-do-not-send="true">degironc@sissa.it</a>><br>
> wrote:<br>
><br>
>> you need to compute the three charges with the
same parameters<br>
>><br>
>> stefano<br>
>><br>
>><br>
>> On 12/08/2017 16:20, Bibhas Manna wrote:<br>
>><br>
>> Dear All,<br>
>><br>
>> I am very new to Quantum Espresso. I want to
get a charge density<br>
>> difference plot for a gas molecule adsorbed on
the single layer graphene<br>
>> surface. Presently I am using pp.x to compute
the same in QE v.5.1<br>
>> following an equation:<br>
>><br>
>> ∆ρ=ρAB – ρA-ρB<br>
>><br>
>> Where, ρAB, ρA and ρB are the charge densities
of graphene -molecule<br>
>> complex, graphene and molecule respectively. I
have successfully computed<br>
>> all of these three charge densities using pp.x.
Now, I am trying to find<br>
>> out the charge density difference using pp.x
with nfile = 3, while all of<br>
>> these three charge files are available to me as
inputs.<br>
>><br>
>> Unfortunately, I got an error in the output
log:<br>
</div>
</div>
>> *Error in routine chdens (1):<br>
>> incompatible gcutm or dual or ecut*<br>
<span class="">>><br>
>> Since, I have different number of atoms in each
of the three files, how<br>
>> can I make the charge files having same number of
atomic coordinates?<br>
>><br>
>> I am sharing my input and output files for your
kind considerations.<br>
>><br>
>> Can you help me to solve this problem?<br>
>><br>
>> Thanks with regards,<br>
>> Bibhas Manna<br>
>> Research Scholar,<br>
>> IIT Kharagpur, India<br>
>><br>
>><br>
>><br>
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