[Pw_forum] error when calculate ldos

[Sun Tao]

Dear All:

I think the problem is that my intermediate file is too large. I have a
question here. My simulations domain is large (270Bohr * 80Bohr * 40Bohr
 or so). First I defined the output format to be 3, namely user defined 3D
region for Xcrysden output. Then I defined e1, e2, e3, x0, nx, ny, and nz.
The program is supposed to write the ldos at the points:

rho(i,j,k) = rho( x0 + e1 * (i-1)/nx + e2 * (j-1)/ny + e3 * (k-1)/nz ), i =
1, nx ; j = 1, ny ; k = 1, nz

However it turns out that the program still output the whole domain, which
makes the intermediate file very large.

I will greatly appreciate your help. Thanks !

Tao

On Wed, Mar 9, 2016 at 11:24 PM, Sun Tao <taosun.victor at gmail.com> wrote:

> Dear All:
>
> I meet with one problem when I was calculating ldos. The intermediate
> output file was generated, while the final formatted file for visualization
> is not generated. I got the following error:
>
> At line 84 of file plot_io.f90 (unit = 4, file = 'ldos3.5A-4.5A-3D-6.5')
> Fortran runtime error: End of file
>
> The input for my ldos calculation is as the following:
>
>  &inputpp
>     prefix  = 'GNR_6monomer'
>     outdir='./',
>     filplot = 'ldos3.5A-4.5A-3D-6.5'
>     plot_num= 10
>     emin = -6.5
>     emax =  -6.4
>  /
>  &plot
>     nfile=1
>     filepp(1)='ldos3.5A-4.5A-3D-6.5'
>     weight(1)=1.0
>     iflag=3
>     output_format=3
>     fileout='ldos3.5A-4.5A-3D-6.5.XSF'
>     e1(1)=0.85, e1(2)=0.0,     e1(3)=0.0
>     e2(1)=0.0, e2(2)=0.21,     e2(3)=0.0
>     e3(1)=0.0, e3(2)=0.0,     e3(3)=0.007
>     x0(1)=0.0, x0(2)=0.00,    x0(3)=0.058948255
>     nx=100, ny=100, nz=10
>  /
>
> The file "ldos3.5A-4.5A-3D-6.5" was generated. but when the pp.x program
> read in "ldos3.5A-4.5A-3D-6.5" and tried to generate
> "ldos3.5A-4.5A-3D-6.5.XSF", the error happens. Is my mediated file too
> large? I have 38880662 lines of data in "ldos3.5A-4.5A-3D-6.5".
>
> Thanks very much for your help ~
>
> Tao
>
> --
> Tao Sun (Victor)
> Graduate student
> Department of Mechanical Science and Engineering
> University of Illinois at Urbana-Champaign (UIUC)
>



-- 
Tao Sun (Victor)
Graduate student
Department of Mechanical Science and Engineering
University of Illinois at Urbana-Champaign (UIUC)
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