<html>
<head>
<style><!--
.hmmessage P
{
margin:0px;
padding:0px
}
body.hmmessage
{
font-size: 10pt;
font-family:Tahoma
}
--></style></head>
<body class='hmmessage'><div dir='ltr'>
Dear Davide,<br><br>I have just tried the PPs you sent me and they works perfectly. I also understand what I was doing wrong in my initial input.<br>So thanks a lot for the help.<br><br>However, in my initial e-mail I forget to send the output corresponding to the bad H PP, where a core contribution appears. I send it to you now (as well as the corresponding PP generation input). Maybe that will help a future pwscf user for not doing the same wrong thing as me.<br><br>Best Regards,<br><br>Jérôme Cuny<br><br><br><br><div><div id="SkyDrivePlaceholder"></div>Date: Tue, 28 Aug 2012 15:12:35 +0200<br>From: davide.ceresoli@istm.cnr.it<br>To: pw_forum@pwscf.org<br>Subject: Re: [Pw_forum] Generation of H and O GIPAW PP<br><br><pre>Dear Jérôme,<br> the two output files you attached do not show large differences,<br>The core contribution is only for oxygen, in both cases.<br> <br>What can lead to wrong/inaccurate results is the linear dependence<br>between GIPAW projectors (in your "not-good" calculation). Moreover,<br>I strongly advise to generate always two projectors per angular<br>momentum in the &test section.<br> <br>I've never tried to generate hydrogen with 'p' locality. Maybe someone<br>else can comment. In any case, I'm attaching original the input files<br>for the hydrogen and oxygen pseudopotentials. You can try to add to them.<br> <br>Best wishes,<br> Davide<br> <br> <br>On 08/28/2012 02:37 PM, jérôme cuny wrote:<br>> 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<br>> 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<br>> 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<br>> 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<br>> 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<br>> 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<br>> orbital (see H.pbe-tm_bad.in and water-nmr_1_bad.log). Strangely, when I do<br>> this, I always obtain a contribution to the total chemical shit coming from some<br>> core orbitals! The same problem occur when I generate the O PP (in that case I<br>> use as input, the data I found in a presentation on GIPAW, see fig<br>> O_PP_Slide.tiff) as the core contribution become really different from the one<br>> of the reference calculation.<br>><br>> So, does somebody see what I do wrong in my PP generation? Or, of course, is<br>> 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<br>> 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> <br></pre><br>_______________________________________________
Pw_forum mailing list
Pw_forum@pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum</div> </div></body>
</html>