[Pw_forum] Old problem with cppp.x

[Negar Ashari Astani]

Dear Gabriele,

Thanks for your reply, I should have been more thoughtful about the
quotations!
I'll put my actual input here:

&INPUTPP
!  prefix = 'Anatase',
  fileout ='out',
   output = 'xsf',
   outdir = '/scratch/negar/espresso/out/',
   lcharge=.TRUE.,
   lforces=.TRUE.,
   ldynamics =.False.,
   lpdb=.TRUE.,
   lrotation = .False.,
!   ns1, ns2, ns3,
!   np1, np2, np3,
!   nframes=50,
   ndr=50,
!   ndw=91,
   atomic_number(1)=22
   atomic_number(2)=8,
!   charge_density= 'full',
   state= 'KS_1',
   lbinary=.TRUE.
/

I'm still getting the same error! and what surprises me is that I have set
the ndr value equal to 50 in both my cp.in and cppp.in and the program is
still looking for cp_51.save! which doesn't exist! (Even if I change the
folder name to 50 manually, that wouldn't change anything!)

Many thanks,
Nash



On Mon, Jul 9, 2012 at 2:18 PM, Negar Ashari Astani
<negarastani at gmail.com>wrote:

>
> Hello everyone,
>
> I'm confronting a probably stupid problem with cppp.x! I saw this problem
> being reported two times in the forum:
>
> http://www.democritos.it/pipermail/pw_forum/2011-February/019298.html
>
> http://www.democritos.it/pipermail/pw_forum/2008-May/009020.html
>
> Having read those, I'm still getting the following error:
>
> Cannot open file ....espresso/out/cp_51.save/data-file.xml
>
> I checked the corresponding address, and the files are there!
> and I also renamed the save directory and files to match the default cp_51
> and .....
>
>
> This is my input file for cppp.x:
>
>
> &INPUTPP
> !  prefix=Anatase,
>    fileout=out,
>    output=xsf,
>    outdir=..mypath../espresso/out,
>    wfcdir=..mypath../espresso/out,
>    lcharge=.TRUE.,
>    lforces=.TRUE.,
>    ldynamics=.TRUE.,
>    lpdb=.TRUE.,
>    lrotation,
>    ns1, ns2, ns3,
>    np1, np2, np3,
>    nframes=50,
> !   ndr=90,
> !   ndw=91,
>    atomic_number(1) 22
>    atomic_number(2) 8,
>    charge_density,
>    state= KS_1,
>    lbinary=.TRUE.
> /
>
> Although I'm using Q.Espresso.5, I tried to replace fpmdpp.f90 with the
> file provided by Paolo in the second link!
> That didn't work either!
>
> Many thanks,
> Nash
>
>
>


-- 
Negar Ashari Astani
PhD student
Laboratory of Computational Biochemistry and Chemistry (LCBC)
Swiss Federal Institute of Technology (EPFL)
BCH 4118 (Bat. BCH)
CH-1015 Lausanne
Phone: +41 (0)21 693 03 26
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