[Pw_forum] Generation of H and O GIPAW PP

[jérôme cuny]

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,

Jérôme Cuny
ETH-Zurich/USI-Campus

--------------------------------------------------------------------
Jérôme 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
--------------------------------------------------------------------


 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: O_PP_Slide.tiff
Type: image/tiff
Size: 123568 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment.tiff>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: make.sys
Type: application/octet-stream
Size: 4708 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H.pbe-tm_good.in
Type: application/octet-stream
Size: 447 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: H.pbe-tm_bad.in
Type: application/octet-stream
Size: 476 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water-nmr_1.log
Type: application/octet-stream
Size: 7316 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment-0003.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water-nmr_1_good.log
Type: application/octet-stream
Size: 7232 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120828/f2dc9636/attachment-0004.obj>