[Wien] New mixer on big systems
Dear All, Hopefully the new mixer (MSEC1) is a little better than the older one, and the version introduced in 8.1 (with a dynamic scaling of the plane waves) is a little better than the first version. Of course no algorithm is perfect. I would be interested in feedback (perhaps better to my private email), preferably good reports and for bigger systems but I would also be interested in problem cases. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Commission on Electron Diffraction of IUCR www.numis.northwestern.edu/IUCR_CED
[Wien] NO.. of DOS at Ef
Dear all wien2k user's, I really want your help please answer my few question. in the output files i don't know where the flow of charge is located? then where is the value of N(Ef) ie the no. of DOS at Ef? could u please tell me in what files these are all loacted and where? and while optimization how do we choose the k-points, lmax, Gmax., at what basis we have to choose these all? is there any specific point on that? from case.scf file how I can get the information about the direct indirect band gap. Thanks in advance
[Wien] SP-SSM 2008 - Abstract submission deadline
Dear colleagues, We cordially invite you to participate to the Second International Symposium on Structure-Property Relationships in Solid State Materials (SP-SSM 2008) to be held in Nantes from June 29th to July 3rd, 2008. All the information regarding this interdisciplinary conference can be found at the conference website: http://www.cnrs-imn.fr/SP-SSM_2008/. Abstract submission deadline has been postponed until February, 4. The goal of the symposium is to highlight the relationships between specific physical properties of the materials and their structure and/or chemical composition as well as how these properties may be modified by varying the nature of the chemical bonds, the strength of the electron-electron interaction, the concentration of dopants, etc. The meeting will be devoted mainly to structure-property relationships in magnetic, optical, electronic, thermoelectric and functional materials. Within the scope of this symposium, further topics in fuel cell and photovoltaic solar cells will be encouraged. This symposium will provide opportunities for experimental and theoretical solid state chemists, physicists and materials scientists to share their knowledge and expertise. Important dates: *February 4th, Abstract submission deadline* February 15th: Final program March 1st: end of early registration June 29th: paper submission deadline Invited speakers M. Asensio, Madrid / Paris, Spain / France A. Belik, Ibaraki, Japan X. Blase, Villeurbanne, France M. Drillon, Strasbourg, France C. Elsasser, Freiburg, Germany C. Ewels, Nantes, France L. Forro, Lausanne, Switzerland D. Gourier, Paris, France L. Hammarstr?m, Uppsala, Sweden H. Hosono, Tokyo, Japan J. Irvin, St Andrews, Scotland M. G. Kanatzidis, Evanston, IL, USA J. Lucas, Rennes, France A. Maignan, Caen, France A. Meijerink, Utrecht, The Netherlands M. Pouchard, Bordeaux, France L. Reining, Palaiseau, France A. Rockett, Urbana, IL, USA M. Sato, Nagoya, Japan W. Schnick, M?nchen, Germany A. Simon, Stuttgart, Germany A. Villesuzanne, Bordeaux, France For any question or suggestions, please do not hesitate to contact us at SP-SSM_2008 at cnrs-imn.fr. We would also appreciate if you could disseminate this Announcement through your Department or Institution. We hope to see you in Nantes in June ! On behalf of the organizers Dr. St?phane Jobic
[Wien] lapwdm-orbital moment
Dear All I have a question about an orbital moment calculation. Userguide for the "lapwdm" (p96) says RINDEX=1, LSINDEX=3: is the (in case of SO-calculation WITHOUT LDA+U) Does it mean that the "lapwdm" is not able to give the correct orbital moment for the LDA+U case ? If then, how can I obtain the orbital moment infortmation ? One more question. Userguide(p179) has a comment about a program called "SYM" which is able determines the LM values for arbitary orientaions. Could any one give me more specific infortmation for that program? Thank you for your help. Regards Yongbin
[Wien] NO.. of DOS at Ef
Hi Mr Udai, You can see flow of charge in case.outputst file and for other questions I will suggest you to read userguide and DFT-LAPW notes. Best wishes. Swati Udai Verma wrote: Dear all wien2k user's, I really want your help please answer my few question. in the output files i don't know where the flow of charge is located? then where is the value of N(Ef) ie the no. of DOS at Ef? could u please tell me in what files these are all loacted and where? and while optimization how do we choose the k-points, lmax, Gmax., at what basis we have to choose these all? is there any specific point on that? from case.scf file how I can get the information about the direct indirect band gap. Thanks in advance ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080129/68e3fd4e/attachment.html
[Wien] monoclinc problem
daer wien2k user i am working on SnS compond in monocilnic phase with lattice constant a=11.294, b=3.654 , c=7.217 with beta=112.14degree space group P21/c. how could i constract that structure? thanks in advanced. Yasir Saeed Lecturer / Research Associate Departmetn of Physics GC University, Faisalabad Cell:+92 300-4490632 & +92 345 4041865 Off: +92 41 9201372 Fax: +92 41 9200671 Email: yasir_saeed54321 at gcuf.edu.pk yasir_saeed54321 at yahoo.com Web : www.gcuf.edu.pk/ Never miss a thing. Make Yahoo your home page. http://www.yahoo.com/r/hs
