[Wien] Carrier Density of ZrO2

On Fri, Jul 6, 2012 at 4:01 AM, Gavin Abo wrote: > Check into whether BoltzTraP (a separate code from Wien2k) can do what > you want, there is a link to the code on the unsupported page: > > http://www.wien2k.at/reg_user/unsupported/ > > Also, refer to: > > http://zeus.theochem.tuwien.ac.at/pipe

[Wien] Carrier Density of ZrO2

Check into whether BoltzTraP (a separate code from Wien2k) can do what you want, there is a link to the code on the unsupported page: http://www.wien2k.at/reg_user/unsupported/ Also, refer to: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-February/016178.html On 7/5/2012 10:19 AM, Alex

[Wien] Carrier Density of ZrO2

Dear Wien2k Users, Pls, I am new to wien2k. I have successfully done a converged self-consistent calculation for ZrO2. Now, I need the carrier density (concentration) of the system. I know that lapw5 calculates charge density and other information are in *.scf. Please, help me by guiding me to