[Wien] Problem in DOS plotting

figure). Regards and thanks, Subhra Kulshrestha -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/3d3b259b/attachment-0001.htm> -- next part -- A non-text attachme

[Wien] Problem in band structure calculations

Respected Prof. P. Blaha and all wien users, Sir, ? 1. I have tried to compute the band structure of DySb (spin-up) using LSDA+U with? U=0.5 Ry.? The band structure of the same also shows doubling of bands.? Is it? due to spin-orbit contribution or something wrong? ? Regards and thanks, Subhra

[Wien] Help required in analysis of BS

phase ? ? Thanks and regards, Subhra Kulshrestha Senior Research Fellow(CSIR) Condensed Matter Theory Group School of Studies in Physics, Jiwaji University Gwalior 474011? (M.P.) INDIA -- next part -- An HTML attachment was scrubbed... URL: <h

[Wien] correctness of elastic constants

(**) some have used 1/3 and some other have used 1/6. ? Kindly guide us about the correctness of the terms. ? with kind regards and thanks, ? Subhra Kulshrestha -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/w

[Wien] Error during compilation

/compile.msg:make: *** [rp] Error 2 SRC_lapw2/compile.msg:make[1]: *** [lapw2c_mpi] Error 1 SRC_lapw2/compile.msg:make: *** [cp] Error 2 Kindly help to rectify it. Thanks and Regards, Subhra Kulshrestha Project Fellow(UGC), Condensed Matter Theory Group School of Studies in Physics, Jiwaji

[Wien] Error during compilation

. ??? No Makefile.orig in SRC_w2web, leaving directory. Press RETURN to continue ?Please help Thanks and Regards, Subhra Kulshrestha Project Fellow(UGC), Condensed Matter Theory Group School of Studies in Physics, Jiwaji University Gwalior 474011? (M.P.) INDIA --- On Mon, 6/10/08, Peter Blaha

[Wien] Error during compilation

Sir, We are using intel 10.1.018 ifort compiler, 10.1.0.009 mkl library and MPI 3.0 for compiling WIEN2K but getting the following errors (consulted Fecher_compile intel.pdf) Copying programs ? SRC_afminput/afminput WARNING: no executable found in SRC_aim. Check compile.msg in this direct

[Wien] Coupling and atomic correction energies for lanthenides

7;YES', where can I get these (coupling and atomic correction energies ? Thanks, Subhra Kulshrestha Senior Research Fellow(CSIR), Condensed Matter Theory Group School of Studies in Physics, Jiwaji University Gwalior 474011? (M.P.) INDIA Love Cricket? Check out live scores, pho

[Wien] Room Temperature Calculations

n the value of coupling energies within the 4f shell and between this shell and 5d shell.? Is it already included in the total energy ?? If 'YES', where can I get these (coupling and atomic correction energies ? Thanks in advance, Subhra Kulshrestha Senior Research Fellow(CSIR), C

[Wien] Failure in scf run (SPHBES - error)

Respected Sir, I am working on lanthanum trihydride.? During SCF run it reports an error as : LAPW0 END SPHBES - Error > stop error Kindly help directing me how to overcome this error. Regargs and thanks, Subhra Kulshrestha Project Fellow(UGC), Condensed Matter Theory Group School

[Wien] SPHBES - error

Respected Sir, I am working on lanthanum trihydride (HoH3 type structure).? After defining and initializing the structure, during SCF run it reports an error as : LAPW0 END SPHBES - Error > stop error Kindly help me how to remove this error. Regargs and thanks, Subhra Kulshrestha Sen

[Wien] Difference of band gap in band structure and DOS

consistent with the calculated band structure. Kindly help? to remove this difference between DOS and band structure. Regards and thanks, Subhra Kulshrestha Senior Research Fellow(CSIR) Condensed Matter Theory Group School of Studies in Physics, Jiwaji University Gwalior 474011? (M.P.) INDIA Now

[Wien] How to flip the spin during AFM calculations

.inst file for Cr (test example) is given below : Cr Ar 3? 3, 2,2.0? N 3, 2,2.0? N 3,-3,1.0? N 3,-3,0.0? N 4,-1,1.0? N 4,-1,0.0? N Cr Ar 3? 3, 2,2.0? N 3, 2,2.0? N 3,-3,1.0? N 3,-3,0.0? N 4,-1,1.0? N 4,-1,0.0? N END of input (instgen_lapw) Kindly help. Regards, Subhra Kulshrestha

[Wien] How to flip the spin in AFM calculations

. Regards, Subhra Kulshrestha Senior Research Fellow(CSIR) 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

[Wien] How to flip the spin during AFM calculations

Many thanks for your help.? Now I am able to flip the spin. ? Thanks, ? Subhra Kulshrestha Senior Research Fellow(CSIR) Condensed Matter Theory Group School of Studies in Physics, Jiwaji University Gwalior 474011? (M.P.) INDIA --- On Fri, 13/11/09, Stefaan Cottenier wrote: From: Stefaan

[Wien] dstart error

Is there any error with the WIEN2K program or my installation get corrupt ? Kindly help to resolve this. Regards, Subhra Kulshrestha Senior Research Fellow(CSIR) Condensed Matter Theory Group School of Studies in Physics, Jiwaji University Gwalior 474011? (M.P.) INDIA --