Dear all, I am trying to calculate the wave function along a given line. In my case i would really like the wave function and not its square. My system is a Cr001 surface and I am looking at a particular surface state at the Gamma point. Therefore after doing a scf calculation I perform a nscf calculation at Gamma point (by setting the Gamma card for K_POINTS). Then I am using pp.x with the following input file (with lsign=.true. to obtain the sign of the wavefunction):
&inputPP outdir='/scratch/cont003/cbarret/tmp', prefix='Cr001', plot_num=7, filplot= 'Cr001.pot', kpoint= 2, kband= 65, lsign=.true. / &plot iflag=1, output_format=0, e1(1)= 0, e1(2)= 0, e1(3)= 13, x0(1)= 0, x0(2)= 0, x0(3)= 0, nx= 1000 / It fails because it seems that the Gamma point option is not possible and I got the error message: BEWARE plot Requiring G-space interpolation I have decided to redo the calculation also at the Gamma point but without using the Gamma card but entering one kpoint by hand: K_POINTS (tpbia) 1 0.0 0.0 0.0 1.0 Then it works. However the wave function that comes out is very irregular. I then performed another calculation but with the option lsign=.false. and the result is much more regular (but I do not have the sign of the wavefunction..) It seems that the extraction of the sign of wavefunction is not working properly. Or maybe I am not doing things properly. Thanks in advance. Cyrille ============================================================ Cyrille Barreteau phone : +33 (0)1 69 08 29 51 CEA Saclay cellphone: +33 (0)6 47 53 66 52 IRAMIS, SPCSI, Bat. 462 fax : +33 (0)1 69 08 84 46 91191 Gif sur Yvette Cedex email: cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr> FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~ Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ============================================================== ________________________________ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121116/8a06b6d1/attachment.html
