[Pw_forum] functional

Fang, Yuan yfang1 at tulane.edu
Thu Mar 18 19:43:43 CET 2010


Hello;
  How can we change different functional used in the self-consistent calculation for atom ,like from LDA to GGA? Is there any variable to control this or just by changing the pseudopotentials?
    Thank you!
                                                     Y Fang
-------------- next part --------------
A non-text attachment was scrubbed...
Name: winmail.dat
Type: application/ms-tnef
Size: 2251 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20100318/aa4c39f7/attachment.bin>


More information about the users mailing list