[Wien] Electronic structure properties in the presence of external fields

Dear Peter Blaha, Thank you very much for your reply. Our aim is to study the effect of transverse applied electric field on the band gap of nanoribbons (NR) such as Graphene NR. Or one might study the effect of perpendicular electric field (or magnetic field for that matter) on the band gap and

[Wien] Electronic structure properties in the presence of external fields

Dear WIEN2k users, I'm trying to study the role of external magnetic and electric field on the electronic properties of a surface. I'd like to ask you how I can obtain the effects of both fields, by WIEN2k code? Dorna Department of Physics Shiraz University Iran -- next part

[Wien] translation vector

Dear users: ?I've ?generated the file ABX2.struct for ABX2 in zinc blende. I specified the number of atoms ?8 in P lattice in the following configuration. ?I'd like to know how can | create a ABX2.struct file in 216??F43m space group (non-magnetic) ??with 3 atoms (A, B, X ) in unit cell. Becaus

[Wien] exchange interaction J

Dear wien2k users, I want to estimate the Curie temperature within Mean-field theory. You know that for calculation this temperature I need exchange interaction in Heisenberg Hamiltonian and with J,j= ~-~) d, Im Trt.{A,i;JAji~' }. , I'd like to know How can I calculate exchange interaction (

[Wien] afminput ???????

Dear Wien2k user's ?I'm using the Wien2k_5 version compiled with gfortran. I made struct file and struct_supergroup too for Cr as mentioned in user guide, I edit Case.inst and run afminput, but ?it didn't ? execute ?and I encounter by this error " afminput need input " ?whereas I construct case.st

[Wien] AFM calculation

-- Forwarded message -- From: marziye foroughpour Date: Mon, Sep 6, 2010 at 9:46 PM Subject: Antiferromagnetic calculation To: Wien at zeus.theochem.tuwien.ac.at Dear Wien2k user's ?I'm using the Wien2k_5 version compiled with gfortran. I'd like to know about the

[Wien] Antiferromagnetic calculation

Dear Wien2k user's ?I'm using the Wien2k_5 version compiled with gfortran. I'd like to know about the Anfinput, ?for example I made non-spinpolarized by setting equal numbers of up and down electron but I was stoped with this error" afm needs input" and the Case.struct supergroup file was empety