[Wien] d-electron of pure Zn
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 -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/7d7f6bde/attachment.htm>
[Wien] ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX
Dear Wien2k users, I approached the total energy of a compound with Fd-3 m spacegroup (227) in the following way 1. runsp_lapw -cc 0.0001 -ec 0.0001 -in1new 4 -p 2. runsp_lapw -cc 0.0001 -ec 0.0001 -p I checked the SCF files; no Ghost bands Then I ran spin orbit coupling programs Then I ran Runsp_lapw -cc 0.0001 -ec 0.0001 -so -p I got the message in the dayfile while lapw0 was running ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX Can anybosy tell me what this mesaage means and if I am doing some mistake? Any suggestions would be of great help Thanks Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/e8966ef6/attachment.htm>
[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/20100527/17b76d61/attachment.htm>
[Wien] conductivity
Dear wien2k users, I have two questions regarding conductivity. (1) We can determine *optical conductivity* as function of frequency in optical property analysis in wien2k. Is it possible to relate *electronic conductivity* as a function of frequency to this optical conductivity? (2) We can determine *plasma frequency* in optical property analysis. Is it possible to determine *dc conductivity* from this plasma frequency? Any response will be of great help. Thanks in advance. with regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/b0127db8/attachment.htm>
[Wien] Stacking Faults
Dear Wien2k users, How can we introduce stacking fault like ABABABABCBCBCBCB and ABABABABCACACBCB in a 32 atom supercell Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/263fe6df/attachment-0001.htm>
[Wien] trouble with the mailing list
Dear Prof Blaha I have subscribed in the mailing list it is a week. Until now i have not receive any message from this one. what is the problem yours z.charifi -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100527/d5bfa864/attachment.htm>
