[xcrysden] pp

[Álvaro Alves]

I also did the calculation with output_format = 5 and the problem continues. 

              Regards, Alvaro

--- Em sex, 13/3/09, Álvaro Alves <asafis at yahoo.com.br> escreveu:
De: Álvaro Alves <asafis at yahoo.com.br>
Assunto: [xcrysden] pp
Para: xcrysden at democritos.it
Data: Sexta-feira, 13 de Março de 2009, 15:12


Hello users, I am trying to use the Xcrysden, but I am not getting success. I
did a SCF calculation and can see the ouput well . However, the output
of post-processing calculation is with problem. Appears disconnected
atoms. Below, it is the input that you use to pp.

&inputpp
    prefix  = 'sad1'
    outdir = '/home/sgi/proj/proj394/asa/trabalhos/moleculas/sad1/Cu_F-ON/scf-mp/'
    filplot = 'sad1_polarization'
    plot_num= 6
 /
 &plot
    nfile = 1
    iflag = 3
    output_format = 6
    fileout = 'sad1.polarization.xsf'
 /

I think so may be a problem in pp, since the SCF calculation is correct.

  Regards, Alvaro





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