[Wien] Suggestions on 32 atom Supercell
Dear Wien2k users, I have created a B type 32 atom supercell (2x2x2) with a structure file having space group 225 for a compound of the type AO2. Atom A occupies the corners of the cube and O occupies the tetrahedral sites. Now, I want to add an interstitial atom O at the body centre position that is at (0.5,0.5,0.5) to create AO2+x In the supercell, A atoms have 16 diff positions and O also have 16 with multiplicity=2. There is no position in the structure file with the atomic positions (0.5,0.5,0.5) Can anybody help me as to how to create this interstitial? Thank you Suddhasattwa -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/c5112f20/attachment.htm
[Wien] orbital moment ?
Dear Prof. Blaha and Wien2K users, I am working on single Fe impurity in some sp metals. I am getting Orbital moment almost zero in GGA+U calculation always, whereas Orbital polarization gives L~ 2. Is it necessary to do orbital polarization for single impurity in sp metals ? The orbital moment of Fe in transition metal hosts vanishes due to crystal field effects. My question is where one should go for orbital polarization calculation especially ? with sincere regards susanta -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/b14a5dfe/attachment.htm
[Wien] error in lapw1
Respected sir I am trying to run case of Tic(as given in the usaual manual WIEN2k 10.1). during optimisation run I am getting the the following error Error in LAPW1 'SELECT' - no energy limits found for L= 0 'SELECT' - E-bottom -200.0 E-top -200.0 Kindly help me thanks RAKHI SHARMA R. at .S -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101112/7f34538f/attachment.htm
