[Pw_forum] error when calculate ldos

[Paolo Giannozzi]

The pp.x code first reads the needed quantities; then computes the desired
quantity; writes it (formatted) into an intermediate file; re-reads the
intermediate file, computes and writes to file the plottable quantity as
requested.. This allows to plot sums and differences of various quantities.

The intermediate file contains the complete grid and can become quite large
for large calculations, exceedingly large for monster calculations like
yours. You should modify the code so that ot doesn't write and read the
intermediate file. It shouldn't be difficult.

Paolo

On Fri, Mar 11, 2016 at 6:57 PM, Sun Tao <taosun.victor at gmail.com> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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