[Wien] Core and valence electron

and valence configuration of Eu in lstart? I do this by change the encut of lstart, however ,it alwalys say the charge leak, so is there anyone can help me? Any help will be appreciated. Thanks and Regards, Uday Dept. of Physics IIT Kanpur ___ Wien

Re: [Wien] virtual crystal approximation

--- 4. Changed NE in case.in2* 5. Run the SCF. Regards Uday IIT Kanpur !--espresso editor content start--div id=espresso_editor_view style=font-family:굴림;font-size:10pt; Hi users.brbrI want to calculate VCA for 10% hole doping.brbrFist, edit Z of an atom

Re: [Wien] Reg: Supercell calculation

If I understood your question correctly then here is a suggestion. start with P, B or F according to it's symmetry and make each atom as inequivalent atoms. Suppose you have two Fe atoms in your supercell, present the two Fe as inequivalent atoms by writing Fe 1, Fe 2. In that case it can not

[Wien] Choice of Coulomb Energy

with increasing U. My question is how to choose a correct U value for a system when a spectroscopic data is missing? Any help will be appreciated. Regards, Uday Dept. of Physics IIT Kanpur ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http

[Wien] Spin orientation

Dear Prof. Blaha and WIEN2K users, Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K the default setting gives the spin direction along (001). Can we change that? Any help will be appreciated. Regards, Uday Dept

[Wien] Spin orientation

Dear Lyudmila, This is a very useful information. Thanks a lot for your kind help. With kind Regards, Uday Dept. of Physics IIT Kanpur 14.02.2013 13:33, Uday wrote: Can we choose the spin orientation for an atom in WIEN2K? For example, Eu spins are oriented along (110) in EuFe2As2. In WIEK2K

[Wien] RMT too big

for Fe or Ir = 2.41. Best Wishes, Uday Dept. of Physics IIT Kanpur

[Wien] RMT too big

10.02.2013 15:45, schrieb Uday: Dear Prof. Blaha and WIEN2K users I have been trying to dope Ir in the Fe site for a tetragonal unitcell and RMT for Ir is creating problem. While performing init calculation it shows the following warning. Can any one suggest how to deal with it or can we

[Wien] warning: !!! Struct file is not consistent with space group found

://zeus.theochem.tuwien.ac.at/pipermail/wien/2011-May/014721.html The error was removed by shifting all the atoms by the translation in case.outputs. On 1/12/2013 12:06 AM, Uday wrote: Dear Prof. Blaha and WIEN2K users I constructed a 2x1x1 supercell of a tetragonal unitcell(Space group 129 P4

[Wien] warning: !!! Struct file is not consistent with space group found

or 1x1x2) or whatever atoms I replaced with impurity atoms in the supercell. Any help would be greatly appreciated. With Regards, Uday Research scholar Dept. of Physics IIT Kanpur India