[Pw_forum] Problem with visualizing wave function with appropriate sign (using "lsign") in a spin-orbit calculation

Koushik Pal koushik at jncasr.ac.in
Mon Jul 16 18:30:56 CEST 2012


Dear sir,
 I am doing a *spin-orbit calculation* and I want to visualize the
wavefunction for a particular band with appropriate sign in it. I used the
'lisgn' variable with kpoint=1 (as in the scf.out file Gamma point is the
first point in the kpoint list) in the input file of pp.x, . After running
the pp.x, the program stops with an error "*from local_dos : error #
1       not available*". I searched the forum and got something on the same
issue but it did not help me. Can somebody please help me how to include
the sign of the wavefunction?  Here is my pp.in file

&inputpp
    prefix  = 'abc'
    outdir = 'tmp'
    filplot = 'gamma-density.dat'
    plot_num= 7
    kpoint=1
    kband=32
    lsign=.true.
 /
 &plot
    nfile = 1
    weight(1) = 1.0
    iflag = 3
    output_format = 3
    fileout = 'gamma-density1.xsf'
    nx=50,ny=50,nz=50

Thanks in advance.
=============
Koushik
Graduate student
JNCASR
Bangalore, India
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