[Pw_forum] Post processing of spin polarization calculation

Somnath bsomnath at mrc.iisc.ernet.in
Thu Sep 25 20:27:21 CEST 2008


Hi,
I am learning to use quantum espresso. I want to do a spin polarized
calculation of graphene antiferromagnetic nanoribbon calculation. I have
used the input file from your forum -
http://www.democritos.it/pipermail/pw_forum/2008-May/008891.html.
After the scf run I am using the following input file for post
processing (using pp.x) to get the spin polarization
(rho(up)-rho(down)). 

 &INPUTPP
                      prefix = 'graphene' ,
                      outdir = '$outdir,
                     filplot = 'sd.dat' ,
                    plot_num = 6,
 /
 &PLOT
                       nfile = 1 ,
                     fileout = 'sd.xsf' ,
                       iflag = 3 ,
               output_format = 5 ,
 /

I am getting the following output in the terminal

     Program POST-PROC v.4.0.1  starts ...
     Today is 25Sep2008 at 23:53:54 

     Parallel version (MPI)

     Number of processors in use:       1

     Planes per process (thick) : nr3 = 81 npp =  81 ncplane =10368
 
     Proc/  planes cols     G    planes cols    G      columns  G
     Pool       (dense grid)       (smooth grid)      (wavefct grid)
       1     81   7949   427613   81   7949   427613   2071    56883
 

     negative rho (up, down):  0.222E+00 0.222E+00

     Calling punch_plot, plot_num =   6
     Writing data to file  sd.dat
     Reading data from file  sd.dat

     Writing data to be plotted to file sd.xsf
     Plot Type: 3D                     Output format: XCrySDen  

But I am unable to visualize the spin polarization using  XCrySDen.
I am trying "xcrysden --xsf sd.xsf". But it is only showing the atoms.
Can someone please help me regarding this ?

Thanks,
 
-- 
----------------
Somnath Bhowmick
Room No. 104,
Materials Research Centre
Indian Institute of Science
Bangalore - 560012

e-mail: bsomnath at mrc.iisc.ernet.in
        somnath.bhowmick at gmail.com



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