[Pw_forum] charge density cal.

[ehsan targholi]

dear all
thanks for yours reply.I modified the input file & run again. the output is
attached.
is it normal termination or not?
after this calculation i run ./plotrho to give charge density image. but i
saw tihs error in terminal:



 At line 114 of file plotrho.f90 (unit = 5, file = 'stdin')
Fortran runtime error: Bad integer for item 3 in list input.



 and output of ./plotrho is :

Input file > r0   :   0.0000  0.0000  0.0000
tau1 :   1.0000  1.0000  0.0000
tau2 :   0.0000  0.0000  1.0000
read   2 atomic positions
output file > Read  56 * 40  grid
Logarithmic scale (y/n)? > Bounds:     0.001411    0.087440
min, max, # of levels >

what i can do?


On Thu, Feb 6, 2014 at 1:49 AM, Thomas Brumme
<Thomas.Brumme at impmc.upmc.fr>wrote:

> As suggested in the error message you have to write
>
> &inputpp
>
> and not
>
> &Charges
>
> See also
>
> http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_PP.html
>
> Thomas
>
> ehsan targholi <targholi at gmail.com> a écrit :
>
> > Excuse me . i now attach the file.
> >
> >
> > On Wed, Feb 5, 2014 at 11:08 PM, Hadi Arefi <hadi.arefi at tyndall.ie>
> wrote:
> >
> >>  Hi,
> >>
> >>
> >>
> >> Not quite sure but I think some parameter(s) has changed in the
> >> pp.inname list in recent version compare to old ones as it was
> >> discussed while
> >> ago in the forum. Better you just download the new example folder as
> well
> >> or modify it based on new changes.
> >>
> >> By the way I didn't get your attachment so I think nobody did.
> >>
> >>
> >>
> >> H.
> >>
> >>
> >>
> >>
> >>
> >> *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org]
> *On
> >> Behalf Of *ehsan targholi
> >> *Sent:* 05 February 2014 18:50
> >> *To:* PWSCF Forum
> >> *Subject:* Re: [Pw_forum] charge density cal.
> >>
> >>
> >>
> >> Dear all
> >>
> >> thanks a lot for your reply
> >>
> >> i use Example 5 of the QE-4.3.2 with espresso 5.3.2
> >>
> >> i attached my input file. pleas explore input file and guide me again.
> >>
> >>  best regard
> >>
> >> ehsan targholi
> >>
> >> graduate student of iust
> >>
> >>
> >>
> >> On Wed, Feb 5, 2014 at 9:06 PM, Manu Hegde <mhegde at uwaterloo.ca> wrote:
> >>
> >> please give the input information as well!
> >>
> >>
> >>
> >> On Wed, Feb 5, 2014 at 11:43 AM, ehsan targholi <targholi at gmail.com>
> >> wrote:
> >>
> >>   hi
> >>
> >> espresso users
> >>
> >> i want to obtain the charge density of si in example 5. but when i use
> >> pp.x calculation with &inputpp namelist, after scf , give this error:
> >>
> >>
> >>
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>      Error in routine postproc (1):
> >>
> >>      reading inputpp namelist
> >>
> >>
> >>
> >>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> >>
> >>
> >>
> >>      stopping ...
> >>
> >>  what is my mistake ?
> >>
> >>
> >>
> >>
> >>
> >> best regard
> >>
> >>
> >>
> >> ehsan targholi
> >>
> >> graduate student of iust
> >>
> >>
> >>
> >> _______________________________________________
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> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >>
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> >>
> >>
> >>
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> >>
> >
>
>
>
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