[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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