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Dear quantum-espresso users,<br><br>I would like to share with you a problem I have for which I hope you could help me.<br><br>I am trying to generate H and O norm-conserving PP to calculate the NMR properties of water molecules using the GIPAW module.<br>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).<br><br>My problem is that, even if the generation of the PPs seems fine, their use by the gipaw module leads to bad results.<br>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).<br><br>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)<br><br>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.<br><br>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?<br><br>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.<br><br>Best Regards,<br><br>Jérôme Cuny<br>ETH-Zurich/USI-Campus<br><br>--------------------------------------------------------------------<br>Jérôme Cuny<br>Department of Chemistry and Applied Biochemistry<br>ETH-Zurich<br>USI-Campus, Via Giuseppe Buffi 13<br>Computational Sciences/Parrinello<br>6900 Lugano, Switzerland<br>Tel : +41 (0) 58666-4802 Fax : +41 (0) 58666-4817<br>--------------------------------------------------------------------<br><br><br> </div></body>
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