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 > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- Andrea Dal Corso Tel. 0039-040-3787428 SISSA, Via Bonomea 265 Fax. 0039-040-3787249 I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it