Re: [SIESTA-L] pseudo database; Zn configuration
Hi to all, I am trying to generate the pseudo potential of Sm and S. I am not able to define the last line of pseudo potential input file [rc(s) rc(p) rc(d) rc(f) rcore_flag rcore.] If this data is fixed then from where I can collect this data? Regards, Nidhi Yurko Natanzon [EMAIL PROTECTED] wrote: Dear Andrei, On 13/03/2008, Andrei Postnikov wrote: Many thanks for Eduardo Anglada for uploading the ABINIT pseudos! Just two related questions: 1. Does somebody know whether there s a way to see from the .psf file if the core correction is included, and with which radius? yes, the first line has such an info: #Zr pb nrl nc nc = no core correction pcec - core correction exchange you may find this from the link below by playing with parameters and cheking the changes in first line of output psf: http://www.tddft.org/programs/octopus/pseudo.php (or by using atom for this purposes) I don't know about the radius, it seems that some standard value is used. +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+ -- Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon PhD Student Henryk Niewodniczan`ski Institute of Nuclear Physics Polish Academy of Sciences ul. Radzikowskiego 152, 31-342 Krako`w, Poland Email: [EMAIL PROTECTED], [EMAIL PROTECTED] - Why delete messages? Unlimited storage is just a click away.
Re: [SIESTA-L] pseudo database; Zn configuration
Dear Andrei, On 13/03/2008, at 20:36, Andrei Postnikov wrote: Many thanks for Eduardo Anglada for uploading the ABINIT pseudos! Just two related questions: 1. Does somebody know whether there s a way to see from the .psf file if the core correction is included, and with which radius? Just now there is no way, but I have all the info, of course you can ask for it. Please use the mailing list as it may be useful for someone else. I'm extending the info on the databases so it will be available. 2. I just noticed by chance that the configuration line in the .psf for Zn 4s 2.00 r= 2.43/4p 0.00 r= 2.37/3d 0.00 r= 2.09/4f 0.00 r= 2.82/ (in both LDA and GGA) is somehow contradictory, as it should be either 3d10 (in the real world), or 4d0 (in the ideal one). The configurations given for Cd and Hg do correctly contain 4d10.0 and 5d10.0, respectively. I tested the Zn pseudopot with the radii as given above, and 3d10.0; in fact it is quite good. What is the origin of the above misprint? Can it be corrected? That is a typo error! I'm working on it. I'm really sorry. Best regards, Eduardo
Re: [SIESTA-L] pseudo database;
On 13/03/2008, at 20:36, Andrei Postnikov wrote: | 1. Does somebody know whether there s a way to see from the .psf file if the | core correction is included, and with which radius? | On Fri, 14 Mar 2008, Eduardo Anglada wrote: | Just now there is no way, but I have all the info, of course you can ask for | it. Eduardo: would it be too much to ask you to (gradually) add this information to the comment line in each pseudopot ? :-) Best regards Andrei +-- Dr. Andrei Postnikov Tel. +33-387315873 - mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Chimie, Physique et Mat\'eriaux, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] -- http://www.home.uni-osnabrueck.de/apostnik/ --+
