[Pw_forum] Problem with pp.x and lsign option

[BARRETEAU Cyrille]

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





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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
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