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Dear all,<br>
<br>
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.<br>
My system is a Cr001 surface and I am looking at a particular surface state at the Gamma point.<br>
Therefore after doing a scf calculation I perform a nscf calculation at Gamma point (by setting the Gamma card for K_POINTS).<br>
Then I am using pp.x with the following input file (with lsign=.true. to obtain the sign of the wavefunction):<br>
<br>
&inputPP<br>
outdir='/scratch/cont003/cbarret/tmp',<br>
prefix='Cr001',<br>
plot_num=7,<br>
filplot= 'Cr001.pot',<br>
kpoint= 2,<br>
kband= 65,<br>
lsign=.true.<br>
/ <br>
&plot<br>
iflag=1,<br>
output_format=0,<br>
e1(1)= 0,<br>
e1(2)= 0,<br>
e1(3)= 13,<br>
x0(1)= 0,<br>
x0(2)= 0,<br>
x0(3)= 0,<br>
nx= 1000<br>
/<br>
<br>
It fails because it seems that the Gamma point option is not possible and I got the error message:<br>
BEWARE plot Requiring G-space interpolation<br>
<br>
I have decided to redo the calculation also at the Gamma point but without using the Gamma card but entering one kpoint by hand:<br>
K_POINTS (tpbia)<br>
1<br>
0.0 0.0 0.0 1.0<br>
<br>
Then it works. However the wave function that comes out is very irregular. I then performed another calculation but with the option lsign=.false.<br>
and the result is much more regular (but I do not have the sign of the wavefunction..)<br>
<br>
It seems that the extraction of the sign of wavefunction is not working properly. Or maybe I am not doing things properly.<br>
<br>
Thanks in advance.<br>
<br>
Cyrille<br>
<br>
<br>
<br>
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<pre style="margin-top:14pt; margin-bottom:14pt; font-family:Times New Roman">============================================================
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: <a href="mailto:cyrille.barreteau@cea.fr" target="_blank">cyrille.barreteau@cea.fr</a>
FRANCE
~~~~~~~~~~~~~~~~~~~~~~~~
Web: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" target="_blank">http://iramis.cea.fr/Pisp/cyrille.barreteau/</a>
==============================================================</pre>
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