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.vic...@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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