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

[Andrea Dal Corso]

This is a tricky question. At the moment in QE spinor wavefunctions that
are needed for spin-orbit are complex even at gamma. Therefore you
cannot extract the sign. That's the reason why this option is not
available and why there is not the gamma-only version of PW with
spinors.
Maybe somebody else has better ideas than me on how this point.

HTH,

Andrea


On Mon, 2012-07-16 at 22:00 +0530, Koushik Pal wrote:
> 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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Andrea Dal Corso                    Tel. 0039-040-3787428
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