[Pw_forum] Problem In Creating Contour 3D

[Manu Hegde]

Did you try without e's? . Give it a shot.

On Sep 6, 2016 12:00 AM, "efi dwi indari" <efidwiindari at gmail.com> wrote:

> Dear QE Users,
>
> I am using Espresso-5.2.0 in Ubuntu 14.04 and facing an issue about
> plotting the post-processing calculation.
>
> I have obtained the charge density files to be plotted. However, when I
> tried to run the command of plotrho.x, this following error appeared:
>
> At line 44 of file plotrho.f90 (unit = 1, file = 'MAPIss.rho.dat')
> Fortran runtime error: Bad real number in item 13 of list input
>
> I had checked the plotrho.f90 file and could not identify a way to get rid
> of the problem. FYI, I have the output files of pp.x calculation without
> having a problem neither with memory usage or crash during the running
> process.
>
> Please kindly find both the input and plotrho.f90 files.
>
> Input file:
> &INPUTPP
>  outdir='/home/efidwiindari/MAPI/',
>  prefix='MAPIss'
>  plot_num=0,
>  filplot='MAPIss.rho.dat',
> /
> &PLOT
>  nfile=1,
>  iflag=3,
>  output_format=5,
>  fileout='MAPIsscontour3D.xsf'
>  e1(1)=1.0, e1(2)=0.0, e1(3)=0.0,
>  e2(1)=0.0, e2(2)=1.0, e2(3)=0.0,
>  e3(1)=0.0, e3(2)=0.0, e3(3)=1.0,
>  x0(1)=0.0, x0(2)=0.0, x0(3)=0.0,
>  nx=45, ny=45, nz=100,
> /
>
> plotrho.f90 file is attached below as the file is quite long. PS : line
> number 44 is about unit vector which I do not have any idea why the problem
> arose.
>
> Furthermore, I did three calculations for three different systems and
> unfortunately the problems were still the same. Any comment and/or
> suggestions would be really appreciated.
>
> Many thanks in advance.
>
> Best Regards,
>
> Efi Dwi Indari
> Research Assistant, Bandung Institute of Technology
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160906/3e8671b2/attachment.html>