Dear quantum-espresso users,
I would like to share with you a problem I have for which I hope you could help
me.
I am trying to generate H and O norm-conserving PP to calculate the NMR
properties of water molecules using the GIPAW module.
I am using the 4.3.2 version of both quantum-espresso and gipaw (I join to this
e-mail the make.sys file I used for the compilation).
My problem is that, even if the generation of the PPs seems fine, their use by
the gipaw module leads to bad results.
I consider as good results the results I obtain using the H and O PP provided
in the example folder of the gipaw module (see file water-nmr_1.log).
Using the input file H.pbe-tm_good.in for the PP generation of H, the result I
obtain for one water molecule in a box is not too bad (see water-nmr_1_good.log)
However, my problem appear when I want to use as local part of the PP, the p
orbital (see H.pbe-tm_bad.in and water-nmr_1_bad.log). Strangely, when I do
this, I always obtain a contribution to the total chemical shit coming from
some core orbitals! The same problem occur when I generate the O PP (in that
case I use as input, the data I found in a presentation on GIPAW, see fig
O_PP_Slide.tiff) as the core contribution become really different from the one
of the reference calculation.
So, does somebody see what I do wrong in my PP generation? Or, of course, is
there any other source of error that could lead to this problem?
I have checked the previous postings on the subject (GIPAW+PP) and I have not
find one that answered my question. If I missed the good one, I am sorry.
Best Regards,
J?r?me Cuny
ETH-Zurich/USI-Campus
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J?r?me Cuny
Department of Chemistry and Applied Biochemistry
ETH-Zurich
USI-Campus, Via Giuseppe Buffi 13
Computational Sciences/Parrinello
6900 Lugano, Switzerland
Tel : +41 (0) 58666-4802 Fax : +41 (0) 58666-4817
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