[Wien] d-electron of pure Zn
Attachment is the diagram of the pure Zn's DOS. On Thu, May 27, 2010 at 9:06 AM, Bin Shao binshao1118 at gmail.com wrote: Dear wien2k users, I am running wien version 9.2 on a machine of type cluster with operating system Centos 5.4, fortran compiler ifort and math libraries intel mkl. The purpose of my calculations in to get the DOS of pure Zn. I generate the structure of pure Zn with the lattice parameter from experiment. I use the exchange correlation of PBE-GGA and klist 11x11x11. The result shows that the main peak of d-electron in the DOS diagram is about 7.5eV below Fermi energy (attach is the diagram), but result from XPS is 10 eV below Fermi energy. The difference puzzled me and how can I move the peak to -10 eV. Any suggestion will be appreciated, thank you in advance. Best regards, -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- Bin Shao College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. Tianjin 300071, China Email: binshao1118 at gmail.com -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/ba4c8088/attachment.htm -- next part -- A non-text attachment was scrubbed... Name: Zn_DOS.jpg Type: image/jpeg Size: 23417 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/ba4c8088/attachment.jpg
[Wien] in1new or in1ef
You see the comment on in1ef given in http://www.wien2k.at/reg_user/updates/ . According to my experience too, in agreement with the above update comment, the new in1ef switch is more efficient than the older in1new one to avoid presence of ghostband. Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4176 Fax No. :+98-0311-793 2409 E-mail :sjalali at phys.ui.ac.ir Homepage:http://sci.ui.ac.ir/~sjalali www:http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From: wien-boun...@zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh SUDDHASATTWA Sent: Thursday, May 27, 2010 9:17 AM To: 'A Mailing list for WIEN2k users' Subject: *** SPAM *** [2.7] [Wien] in1new or in1ef Dear Wien2k users, Can anybody tell me which one is more efficient in finding out the best linearization energy; in1new or in1ef I have checked the UG and it says about in1new the switch in1new N preserves for N iterations the default ... After the N iterations, ...and a new case.in1 is generated Sorry for asking a freshman question Given any initialization, if we do in1new 4 -in1new 6 -in1new 8 Which one should we use to get the best set of linearization energies. Or -in1ef switch is better? Thank You Suddhasattwa Ghosh -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/aa213f95/attachment.htm
[Wien] correlated orbitals
Hello wien2k users I've some questions about correlated orbitals. Do correlated orbitals in LDA+U and EECE have same definition? If these orbitals are predefined as has mentioned in the article? Exact exchange for correlated electrons by?Dr.Novak,?what are we doing so? Is not the purpose of LDA+U and EECE better description of correlated orbitals f and d? Thanks in advance -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100528/73b922b9/attachment.htm
