[Pw_forum] draw a ELF diagram using XCrysDen

Mahdi Faqieh nasiri mahdi_fn109 at yahoo.com
Mon Jul 11 15:40:53 CEST 2011


Dear Savita Pundlik,
thanks your attention
i use this input file for ELF  calculation in pp.x
but, output files not suitable for Xcrysden. 
xrysden dosen't able to open output files.
it just open files with *.xsf format.
Xcrysden 'Tools - Data grid'  option is inactive.

 &INPUTPP
    outdir = '/home/mahdi../../..1'
    filplot = 'ELF'
    plot_num= 8
 /
 &PLOT
    nfile = 1
    filepp(1) = 'ELF'
    weight(1) = 1.0
    iflag = 2 
    output_format = 3
    fileout = 'ELF.dat'
    e1(1) =1.0, e1(2)=1.0, e1(3) = 0.0,
    e2(1) =0.0, e2(2)=0.0, e2(3) = 1.0,
    x0(1) =0.0, x0(2)=0.0, x0(0)=0.0 
    nx=56, ny=40  
 /

 
Mahdi Faghih nasiri
MSC,
Guilan University,
Rasht, Iran.
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