Hi M. Pashangpour Of course you can still use the linear response approach in this case. Heather has a cute little tutorial on how to calculate U (for single site) take a look: http://www.stanford.edu/~hkulik/www/Tutorials/Entries/2011/5/31_Calculating_the_Hubbard_U.html ciao emine kucukbenli
Quoting Mansoureh Pashangpour <mansourehp at gmail.com>: > Dear pwscf users > I would like study adsorption of Fe atom on a carbon cage within DFT+U > method and I know linear response function method to evaluate the Hubbard U > but in this case I have got just one Fe in the unit cell and the cell > parameters are large enough to be sure about forming a cage. now I would > like ask about the amount of U for this system. what is the best value for > this Fe atom? > With kind regards. > M. Pashangpour > science department of IAU, Tehran, Iran
