[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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