[Wien] error in scf run

Dear wien2k expert, I have installed wien2k version 12.1 in ubuntu system succesfully with no error in compilation. I am running TiC example. I am getting this error in scf running. hup: Command not found. LAPW0 END LAPW1 END LAPW2 END CORE END MIXER END ec cc and fc_conv 0 1 1 in cycle 2

Re: [Wien] Reg: Error in spin orbit calculation

Thank you Prof. Peter Blaha sir and Prof. Gavin Abo sir, for all your suggestions. I installed WIEN2k 12 version. Now it created case.inso correctly given below. WFFIL 4 0 0 llmax,ipr,kpot -10 1.5Emin, Emax 0 0 1 h,k,l (direction of

[Wien] 3D spin density plot and norm. flag

Dear all users.I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list.Finally, I get 3D spin density plot, and have a question.I should select 'norm. flag' (valence state or

[Wien] Fw: mbjlda and optical property

-- Dear WIEN2k experts Can the mbjlda approximation be used for calculating the optical properties?Best regards___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST

Re: [Wien] optimization !

Did you comment run_lapw line in step 2? On 4/24/2013 7:53 AM, ben amara imen wrote: hello! I work on compound which have a spinel crystal structure and I'm trying to optimize its lattice parameters. 1) I choose some % and I have done 'xoptimiz' 2) then in 'edit optmiz.job' , I have

[Wien] problem in x kram

Dear users, I am trying to calculate magneto-optic properties. I performed all the steps in the corresponding calculations, but I encountered a problem when running x kram. In fact, I modified the file. inkram adding plasma frequencies calculated by x joint (with option 6 and after it changed

Re: [Wien] ELNES (intensity versus angle)

thank you  dear Walid From: Walid Hetaba walid.het...@tuwien.ac.at To: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at Sent: Wednesday, April 24, 2013 7:34 AM Subject: Re: [Wien] ELNES (intensity versus angle) Dear Hajar, there are now two

Re: [Wien] 3D spin density plot and norm. flag

G-type AFM in TiC ? Otherwise, use valence and clmval (for total you have to make a trick, see UG. Am 24.04.2013 13:47, schrieb Song, Young Joon: Dear all users. I wanted to plot 3D spin density with xcrysden in G-type AFM ordering TiC and tried with user manual and mailing list.

Re: [Wien] (no subject)

During init_lapw the program symmetry should write a new structfile case.struct_st which contains the symmetry operations. init_lapw should copy this new struct file to case.struct and thus you should have it. When you do init_lapw in w2web, you must click on ALL buttons, and do not leave

Re: [Wien] Emission characteristics

X-ray emission: xspec Fluorescence probably not so easily. Am 25.04.2013 07:27, schrieb Choudhary,Kamal: Hi Everyone Similar to calculation of frequency dielectric function and absorption coefficient, is there any way to calculate emission properties of a material using WIEN2k? Best

Re: [Wien] problem in x kram

something wrong in case.inkram. Use the defaults. Am 24.04.2013 19:57, schrieb ben abdallah houda: Dear users, I am trying to calculate magneto-optic properties. I performed all the steps in the corresponding calculations, but I encountered a problem when running x kram. In fact, I modified