[Wien] (no subject)

Dear all I have a GGA+U+SO calculation with wien2k-11 I have different result between band structure and Dos so,what is problem please help me ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] file

Dear all I have calculated  the charge Density for materiau ferromagnetic ;  the probleme is ; how to draw the graph of the charge density  because I not find the file rho1 dn and up ;I found just rho1  thanks ;help me ___ Wien mailing list

[Wien] file

Dear blaha and wien2k user I have done the spin-polarization calculation of charge density  which file I should be taken to draw the plot (up; dn ) for charge density  thanks ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

[Wien] problem

- Dear all I have done the optimization of antiferromagnetic calculation but Ifound the error ; what this problem please .is that are the problem in the WIEN2k 2008 Calculating LaO2 in /home/wien/AICHA/AFM2/LaO2 on aicha-desktop with PID 11937 start (dimanche 31 mars

[Wien] (no subject)

Dear all I have done the optimization of antiferromagnetic calculation but Ifound the error ; please help me to resolve this problem Invalid null command. FORTRAN STOP DSTART ENDS 21.6u 0.0s 3:01.98 11.9% 0+0k 3264+15712io 14pf+0w Invalid null command. FORTRAN STOP DSTART ENDS 21.6u 0.0s

[Wien] Tr : elastic

Respected Prof.PBalha sir and all wien2k users how to install the program genetempl to calculate the properties? elastic - thanks -- next part -- An HTML attachment was scrubbed... URL:

[Wien] Tr : elastic

--- Respected Prof.PBalha sir and all wien2k users ---I'm calculating the properties elastic of cubic ;I Found these message so what is a problem please? /home/wien/Desktop/home/cluster/wien2k/08/genetempl: Command not found. cp: impossible d'?valuer ?tetra.templ?: Aucun fichier ou

[Wien] (no subject)

Dear Prof.Blaha, thanks for your quick reply -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121202/54b8f14f/attachment.htm

[Wien] Tr : inst-correct

Dear All I'm studing a? 8 atoms supercell of Antiferromgnetic ,all oxygen is nonmagnetic? kgen in ferromagnetic is ?1200 (47 point ) ?for antiferromgnetic, How many points needed taken case.inst Ce Xe 4? 4, 3,1.0? N 4, 3,0.0? N 4,-4,0.0? N 4,-4,0.0? N 5, 2,1.0? N 5, 2,0.0? N 6,-1,1.0? N

[Wien] (no subject)

Dear ALL I calculed the optimize for ferromagnetic , but I have got this Error in LAPW2 'l2main' - QTL-B.GT.15., Ghostbands, check scf files what this? -- next part -- An HTML attachment was scrubbed... URL:

[Wien] scf

Dear All I'm studying a 8 atoms supercell of Antiferromgnetic (the rare earth) In runs I'm getting the problem' there is energy in ? ? SCF NOT CONVERGED kGEN =150 kmax=9 gmax=14 this is my last case.inm MSEC1? 0.0?? YES? (BROYD/PRATT, extra charge (+1 for additional e), norm) 0.20???