Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Fantastic! That's a great job, thanks Eduardo! Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Eduardo Anglada > Dear Users of Siesta, > > There is a new collection of pseudopotentials available for SIESTA! > I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) > format > of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so > now > they can be used with SIESTA. > > The database can be found In the siesta web page: http://www.uam.es/siesta > Follow the link "Pseudos & Basis" in the left menu. > > I would like to thank the ABINIT team for sharing their pseudos with > the community. > > If you encounter any problems feel free to post them in the list. > > Best regards, > > Eduardo > -- Dr. Marcos Verissimo Alves Post-Doctoral Fellow Unité de Physico-Chimie et de Physique des Matériaux (PCPM) Université Catholique de Louvain 1 Place Croix du Sud, B-1348 Louvain-la-Neuve Belgique -- Gort, Klaatu barada nikto. Klaatu barada nikto. Klaatu barada nikto.
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Eduardo, Thank you for this great work for the siesta community. It seems that it is for the non-core-correction(nc) and non-relativistic (nrl). Can we use it for the spin-polarized situation also? Best Regards, Reza - Original Message From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Wednesday, March 12, 2008 10:22:54 AM Subject: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo Be a better friend, newshound, and know-it-all with Yahoo! Mobile. Try it now. http://mobile.yahoo.com/;_ylt=Ahu06i62sR8HDtDypao8Wcj9tAcJ
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Eduardo, I have encounter a problem with the .psf file downloading from siesta site: when I save the file as .psf and run siesta it gives error. I changed the psf file downloading from octopus site and it worked. It seems that the psf files are not in the ascii format. where I have made a mistake? Thanks, Reza - Original Message From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Wednesday, March 12, 2008 10:22:54 AM Subject: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Reza, Which one did you download? Best, Eduardo
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Eduardo, Thank you for for your reply. In fact I made a mistake in downloading Co and i could download it, but the number of 3d electrons in the Psf file was zero (3d 00.00). Is this a problem? Can I simply add 7 electrons to 3d orbital of the downloaded psf file? Thanks, Reza - Original Message From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Tuesday, March 25, 2008 5:15:33 AM Subject: Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases Dear Reza, Which one did you download? Best, Eduardo Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Hola Eduardo, Gracias! Una cosa, me fije de nuevo tu tabla en el web site de Siesta, muy rapidamente los pseudos de GGA, me di cuenta que los 4d estan bien pero los 3d de transition metals siguen vacios! a lo mejor todavia un pequenio bug ? Sino, te agradeceria que me des los valores de partial core correction radii de Cr y W. Muchas gracias Chu Chun Eduardo Anglada wrote: Hola Chu Chun Fu! Que tal todo? Espero que bien! Muchísimas gracias por tu email, había un error. Ya lo he solucionado, tanto en la LDA/GGA. Voy a hacer una página con los radios de matching, partial core etc, pero mientras tanto pregunta lo que quieras Un abrazo, Edu On 13/03/2008, at 11:39, chu-chun fu wrote: Hola de nuevo, Siguiendo mi email anterior y con Eduardo Machado que esta haciendo postdoc conmigo aqui, vimos que en los otros elementos 3d tambien tienen vacios de electrones el 3d. Quisiera preguntarte si sabes a que se debe esto ? Gracias Chu Chun chu-chun fu wrote: Hola Eduardo, Muchad gracias por tu trabajo de pseudos. Soy Chu Chun Fu, trabajo en CEA, Francia, creo que nos habiamos encontrado una vez en una conferencia en Sicily. estoy trabajando con metales de transicion (3d) y ultimamente con FeCr, y fabrico los pseudos por mi misma en general. Cr es un elemento particularmente complicado con pseudopotenciales. Y me sorprendio que el pseudo de Cr que pusiste en el sitio de Siesta tiene el 3d vacio de carga. Fui a ver en el sitio de abinit, pero no me doy cuenta facilmente si es asi. Me podrias por favor confirmar que efectivamente tu psedo tiene configuraciones de valencia 4s(1) 3d(0) ? y tiene partial core correction ? Desde ya muchas gracias Chu Chun Eduardo Anglada wrote: Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo --Chu Chun FU DEN/DMN/SRMP CEA-Saclay 91191 Gif-sur-yvette Cedex France Tel: +33 1 69 08 29 32 Fax: +33 1 69 08 68 67 E-mail: [EMAIL PROTECTED] -- Chu Chun FU DEN/DMN/SRMP CEA-Saclay 91191 Gif-sur-yvette Cedex France Tel: +33 1 69 08 29 32 Fax: +33 1 69 08 68 67 E-mail: [EMAIL PROTECTED]
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Hola de nuevo, Siguiendo mi email anterior y con Eduardo Machado que esta haciendo postdoc conmigo aqui, vimos que en los otros elementos 3d tambien tienen vacios de electrones el 3d. Quisiera preguntarte si sabes a que se debe esto ? Gracias Chu Chun chu-chun fu wrote: Hola Eduardo, Muchad gracias por tu trabajo de pseudos. Soy Chu Chun Fu, trabajo en CEA, Francia, creo que nos habiamos encontrado una vez en una conferencia en Sicily. estoy trabajando con metales de transicion (3d) y ultimamente con FeCr, y fabrico los pseudos por mi misma en general. Cr es un elemento particularmente complicado con pseudopotenciales. Y me sorprendio que el pseudo de Cr que pusiste en el sitio de Siesta tiene el 3d vacio de carga. Fui a ver en el sitio de abinit, pero no me doy cuenta facilmente si es asi. Me podrias por favor confirmar que efectivamente tu psedo tiene configuraciones de valencia 4s(1) 3d(0) ? y tiene partial core correction ? Desde ya muchas gracias Chu Chun Eduardo Anglada wrote: Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo -- Chu Chun FU DEN/DMN/SRMP CEA-Saclay 91191 Gif-sur-yvette Cedex France Tel: +33 1 69 08 29 32 Fax: +33 1 69 08 68 67 E-mail: [EMAIL PROTECTED]
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Hola Eduardo, Muchad gracias por tu trabajo de pseudos. Soy Chu Chun Fu, trabajo en CEA, Francia, creo que nos habiamos encontrado una vez en una conferencia en Sicily. estoy trabajando con metales de transicion (3d) y ultimamente con FeCr, y fabrico los pseudos por mi misma en general. Cr es un elemento particularmente complicado con pseudopotenciales. Y me sorprendio que el pseudo de Cr que pusiste en el sitio de Siesta tiene el 3d vacio de carga. Fui a ver en el sitio de abinit, pero no me doy cuenta facilmente si es asi. Me podrias por favor confirmar que efectivamente tu psedo tiene configuraciones de valencia 4s(1) 3d(0) ? y tiene partial core correction ? Desde ya muchas gracias Chu Chun Eduardo Anglada wrote: Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo -- Chu Chun FU DEN/DMN/SRMP CEA-Saclay 91191 Gif-sur-yvette Cedex France Tel: +33 1 69 08 29 32 Fax: +33 1 69 08 68 67 E-mail: [EMAIL PROTECTED]
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
ERES UN CRACK, TÍO! TE QUEREMOS :-):-):-):-):-) Riccardo Eduardo Anglada wrote: Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo -- Riccardo Rurali Escola Tècnica Superior d'Enginyeria (ETSE) Universitat Autònoma de Barcelona (UAB) Campus de la UAB 08193 Bellaterra (Barcelona) Spain tel.: +34 93 581 3531 fax.: +34 93 581 2600 e-mail: [EMAIL PROTECTED] Man, the dope's that there's still hope
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Reza, It's a typo error, you can safely add the 7 electrons, the pseudo was calculated with them. Regards, Eduardo On 25/03/2008, at 18:45, reza behnam wrote: Dear Eduardo, Thank you for for your reply. In fact I made a mistake in downloading Co and i could download it, but the number of 3d electrons in the Psf file was zero (3d 00.00). Is this a problem? Can I simply add 7 electrons to 3d orbital of the downloaded psf file? Thanks, Reza - Original Message From: Eduardo Anglada <[EMAIL PROTECTED]> To: SIESTA-L@listserv.uam.es Sent: Tuesday, March 25, 2008 5:15:33 AM Subject: Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases Dear Reza, Which one did you download? Best, Eduardo Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear users, I've uploaded the new version of the database. Now each pseudo has it's own web page with info about the matching radii, occupations, plots of the pseudos, and, if present the core charge density with its corresponding radius. As always any comments/suggestions are really welcome. Best, Eduardo On 12/03/2008, at 18:22, Eduardo Anglada wrote: Dear Users of Siesta, There is a new collection of pseudopotentials available for SIESTA! I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) format of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now they can be used with SIESTA. The database can be found In the siesta web page: http://www.uam.es/siesta Follow the link "Pseudos & Basis" in the left menu. I would like to thank the ABINIT team for sharing their pseudos with the community. If you encounter any problems feel free to post them in the list. Best regards, Eduardo
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
To Eduardo: I have tried to get the Si ' s pseudo but it's said " *ATENCIÓN*: *La página solicitada no se ha encontrado o el vínculo seguido es erróneo. Por favor, disculpe la molestia.* *WARNING*: *The requested object does not exist on this server. The link you followed is either outdated, inaccurate. Please, excuse the inconvenience.* " I can only see your update of this kind: ' Pseudopotentials with and without core electrons promoted to the valence (semicore) available. SIESTA can use these pseudos.' what's the matter, can you tell me ? Thank you very much :) shanghui
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
> Dear users, > I've uploaded the new version of the database. > As always any comments/suggestions are really welcome. > Dear Eduardo, many thanks for the next piece of a nice job. Now as you welcome comments, here are some faults I've found. Hopefully they just concern the documentation (in both occupation tables AND psf files), not the pseudos themselves: For the elements following Zn..., Cd..., Hg... (as the d-states go into semicore and then into core), the "n" value for the d and f shells is given wrong, like Ge3d03f0, As3d03f0, Se3d03f0 (must be 4d04f0); Sn4d0,Te4d0, I4d0, Xe4d0 (must be 5d0); Tl5d0, Bi5d0, Po5d0, At5d0, Rn5d0 (must be 6d0) BUT Pb5d10 (why not generate Tl with 5d10 and Pb6d0?) Moreover it seems that the configurations listed do generally have 0f0 for the 1st row elements, 1f0 for the second, 2f0 for the third and 3f0 for the fourth row. Best regards Andrei
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Andrei, I've broken tha labels again! Sorry It is quite harmless, but I've removed them until the occupations labels are right. Thanks Eduardo On 04/04/2008, at 9:49, [EMAIL PROTECTED] wrote: Dear users, I've uploaded the new version of the database. As always any comments/suggestions are really welcome. Dear Eduardo, many thanks for the next piece of a nice job. Now as you welcome comments, here are some faults I've found. Hopefully they just concern the documentation (in both occupation tables AND psf files), not the pseudos themselves: For the elements following Zn..., Cd..., Hg... (as the d-states go into semicore and then into core), the "n" value for the d and f shells is given wrong, like Ge3d03f0, As3d03f0, Se3d03f0 (must be 4d04f0); Sn4d0,Te4d0, I4d0, Xe4d0 (must be 5d0); Tl5d0, Bi5d0, Po5d0, At5d0, Rn5d0 (must be 6d0) BUT Pb5d10 (why not generate Tl with 5d10 and Pb6d0?) Moreover it seems that the configurations listed do generally have 0f0 for the 1st row elements, 1f0 for the second, 2f0 for the third and 3f0 for the fourth row. Best regards Andrei
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
> hi, > it would be nice if there is a possibility of downloading all the pseudos > at one time.perhaps one tar-gzipped file for LDA and one for GGA. > s.auluck Hi, I'd desagree with this suggestion. Nobody ever needs all pseudos at one time, and downloading whatever is needed one by one strongly improves chances that the person involved knows what he/she is doing, which is unfortunately too often an issue... At least with SIESTA which is NOT a black box Best regards Andrei Postnikov
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
hi, it would be nice if there is a possibility of downloading all the pseudos at one time.perhaps one tar-gzipped file for LDA and one for GGA. s.auluck -- Prof. Sushil Auluck Phone: +91-512-6798177(Home) Department of Physics +91-512-6796148/7092(Work) Indian Institute of Technology Mobile: +91-9358470794 Kanpur 208016 (UP) e-mail: [EMAIL PROTECTED] India e-mail: [EMAIL PROTECTED] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html
Re: [SIESTA-L] ANNOUNCE: LDA & GGA pseudo databases
Dear Eduardo, There seems to be something wrong with the database. I'm unable to access the pseudos, the links take me to an "object doesn't exist" page. 2008/3/12, Eduardo Anglada <[EMAIL PROTECTED]>: > > Dear Users of Siesta, > > There is a new collection of pseudopotentials available for SIESTA! > I have translated the LDA/GGA pseudos in the Fritz-Haber-Instute (FHI) > format > of ABINIT's database found in http://www.abinit.org/Psps/?text=psps so now > they can be used with SIESTA. > > The database can be found In the siesta web page: http://www.uam.es/siesta > Follow the link "Pseudos & Basis" in the left menu. > > I would like to thank the ABINIT team for sharing their pseudos with the > community. > > If you encounter any problems feel free to post them in the list. > > Best regards, > > Eduardo >
