[Wien] no effect in shifting of f bands on application of hubbard U
Respected Prof. Blaha and dear WIEN2k users, Wish u all a very happy, prosperous and promising new year. I have countered with a problem related to rare earth intermetallics metallic in nature. I have computed eletronic band structure by GGA, GGA+U and GGA+U including Spin orbit coupling but no effect found in the three set of calculations. I have repeated the task number of time for different values of U, but still f electrons showed their concentration near fermi level around -4 eV. Is it possible that U have no effect in some compounds?? If not then please suggest me some solutions to get rid of this problem? Hope for the earliest reply, With kind regards and thanks, Pooja Rana Research Scholar School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130102/d79ba1ee/attachment.htm
[Wien] problem regarding PDOS
Respected Prof. Blaha and all dear Wien2k users, A very Good after noon to all. During calculations for PDOS, a problem QTL not supported occurs, due to which i am not able to get the PDOS. ?I have already successfully calculated the PDOS for the various systems without any such type of problem. I have tried with new directory and with new calculations in order to resolve the problem for several times but it doesn't works. Kindly give me some suggestions how to get rid of this problem. Many thanks in advance, with regards, Pooja Rana Research Scholar School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120216/e499c83b/attachment.htm
[Wien] problem during visualisation supercell structure
Respected Prof. Blaha and dear Wien2k users, The structure of supercell has been generated successfully but their is problem to visualise the position of the doped atom using X-crysden. The dopent is not appeared in the structre and X- crysden windows shows the same structure as for pure compound. Please suggest how to resolve the problem and to get the dopent position. Pooja Rana -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110613/cfe2fc21/attachment.htm
[Wien] supercell calculations
-1 0 0. 0 0 1 0. 32 0 0 1 0. -1 0 0 0. 0 1 0 0. 33 0 0 1 0. 1 0 0 0. 0 1 0 0. 34 0 1 0 0. -1 0 0 0. 0 0 1 0. 35 0 1 0 0. 1 0 0 0. 0 0 1 0. 36 0 0-1 0. 0 1 0 0. -1 0 0 0. 37 0-1 0 0. 0 0 1 0. -1 0 0 0. 38 0 0-1 0. 0 1 0 0. 1 0 0 0. 39 0-1 0 0. 0 0 1 0. 1 0 0 0. 40 0 0-1 0. -1 0 0 0. 0 1 0 0. 41 0-1 0 0. -1 0 0 0. 0 0 1 0. 42 0 0-1 0. 1 0 0 0. 0 1 0 0. 43 0-1 0 0. 1 0 0 0. 0 0 1 0. 44 1 0 0 0. 0 0 1 0. 0 1 0 0. 45 1 0 0 0. 0 1 0 0. 0 0 1 0. 46 -1 0 0 0. 0 0 1 0. 0 1 0 0. 47 -1 0 0 0. 0 1 0 0. 0 0 1 0. 48 Please suggest me how to rectify the problem, with many thanks and kind regards, Pooja Rana -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110524/48abbb26/attachment.htm
[Wien] problem with lapw1 during supercell calculations
Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 I have tried all corrections in related files and also checked the structure file, it is generated successfully without any error. I have also done supercell calculations with zincblende structure, without any such type of error. Please guide my by your suggestions , how to rectify the problem. Many thanks with kind regards, Pooja Rana -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110521/241e3f0a/attachment.htm
[Wien] problem in lapw1
Respected Prof. Blaha and dear Wien2k users I am facing problem with lapw1 during scf of supercell in NaCl structure. The error as: lapw1.error 'SELECT' - no energy limits found for L= 2 'SELECT' - E-bottom -200.0 E-top -200.0 I have tried all corrections in related files and also checked the structure file, it is generated successfully without any error. I have also done supercell calculations with zincblende structure, without such error. Please guide my by your suggestions , how to solve the problem. Many thanks with kind regards, Pooja Rana Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110517/8c5638bd/attachment-0001.htm
[Wien] problem regarding supercell
Respected Prof. Blaha and dear WIEN2K users, Presently I am trying to define a supercell for Na(1-x) K(x) Cl type of compound with fcc structure (225 Fm-3m). But I am able to create the supercell but unable to define impurity position and composition ( x= 0.05, 0.1, 0.15, 0.2, ). If I define the structure for Na and Cl only and created a supercell of 8 atoms and introduce an impurity in one of the Na atom then it gives error atom #1 and atom #3 coincide. Should I define three atoms for Na , K, Cl simulatanoeusly during the structure generation with positions of Na , K, Cl ? When I did so, I got error in dstart unit 15 ( case.in2c) can not be opened. Regards and thanks, Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110423/f56c79c6/attachment.htm
[Wien] error in dstart
Respected Prof. Blaha and Dear Wien2k users, Presently i am working with NaCl structure. During the initialisation of the structure it stops on x dstart with showing an error given below: Error, structure doesnot appear to have variable positions! Pairhess - Error. check file pairhess.error. 0.001u 0.004s 0:00.00 0.0%0+0k 0+0io 0pf+0w In order to solve the above mentioned problem , we have check dstart.error file in our subdirectory but unable to find the solution. Kindly help me by suggesting me the approperiate way to solve the problem. with thanks and kind regards, Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110416/96e555c9/attachment-0001.htm
[Wien] problem in intialisation
Respected Prof. Blaha,, ? Many thanks for successful compilation. ? But now,during the intialisation of programme I am unable to find the Case.inm_st file in which we?acn? set?the mixing factor. ? Kindly guide,? how to get it? ? With many thanks and kind regards, ? ? Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/b4046fa0/attachment.htm
[Wien] problem in execution
Respected Prof. Blaha, Sir, I am getting the following message when i am trying to run Wien2k . Commandline: x nn Program input is: 2 /home/gga/new-wien/nn: error while loading shared libraries: libguide.so: cannot open shared object file: No such file or directory 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/gga/new-wien/nn nn.def failed Further that during execution of the programme I also am unable to find the mixer file genereted during initialisation. Kindly help me by guiding so that I can run the programme successfully and complete my work. With kind regards and thanks, Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100907/8241c9a1/attachment.htm
[Wien] problem in intialization
Respected sir, and dear wien2k users, I am trying to run SCF in NaCl phase. Following error in dstart is reported 'DSTART' - can't open unit: 15??? ?'DSTART' -??? filename: cdo.in2c? ?'DSTART' -? status: old? form: formatted? I have tried to solve it by changing RMTand global parameter, but i am unable to rectify the problem. Kindly help. with many thanks and regards, Pooja Your Mail works best with the New Yahoo Optimized IE8. Get it NOW! http://downloads.yahoo.com/in/internetexplorer/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100330/be99f6a1/attachment.htm
[Wien] QTL-B error
Respected sir, during working on HfN,VN, i have faced a problem LAPW2 QTL-B,ghost bands error, i tired?of ?solving this.I have also tried the solution given in FAQ of WIEN2K, but the problem remains as it is,plz give me solution. ? Thanks in advance. Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA The INTERNET now has a personality. YOURS! See your Yahoo! Homepage. http://in.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091226/1fd4506b/attachment.htm
[Wien] (no subject)
Respected Prof.Blaha, ? I am working on ZnO(wurtzite structure). when i run optimization for spinpolarized calculation an error occurscan't open unit 18,INITLAPW is unsuccesfully aborted applied,but it run successfully when spin is not applied ,on the same Rmt's for ZnO. please help to run the calculations with spin Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA The INTERNET now has a personality. YOURS! See your Yahoo! Homepage. http://in.yahoo.com/ -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091114/2554b39f/attachment.htm
[Wien] Wien Digest, Vol 47, Issue 1
Respected Sir, ?while running optimization? for Cscl Phase of CdO at a=2.5828 i have faced a problem 'FERMI' - EFERMI OUT OF ENERGY RANGE ?'FERMI' - STOP IN EFI ?'FERMI' - ENERGY OF LOWER BOUND :? -2.18993? ?'FERMI' - NUMBER OF STATES AT THE LOWER BOUND?? :?? 0.0? ?'FERMI' - ENERGY OF UPPER BOUND :?? 3.00519? ?'FERMI' - NUMBER OF STATES AT THE UPPER BOUND?? :?? 8.0? ?'FERMI' - ADD??? 8.0 ?'FERMI' - SOS 0........0500.0001.081 ?'FERMI' - NOS ** please give me a suitable solution for this,that? what i have to do. Thank you so much. Pooja Rana Research Scholar Condensed Matter Theory Group School of Studies In Physics Jiwaji University, GWALIOR - 474011 (M.P.), INDIA Now, send attachments up to 25MB with Yahoo! India Mail. Learn how. http://in.overview.mail.yahoo.com/photos -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20091005/f117105a/attachment.htm
