In data 29 aprile 2009 alle ore 12:11:04, wangwei <wangweiphysics at yahoo.com.cn> ha scritto: > Whether or not the PWSCF package can calculate by??virtual crystal > approximation for doped material?
Dear Wangwei, there is the virtual.x utility in the upftools directory of QE distribution that can be used to generate virtual pseudopotential, it's not very tested nor very mantained, as it is not used very often, but as far as I know it works. Please have a look at the mailing list archives here <http://www.google.it/search?q=virtual.x+pw_forum+site%3Ademocritos.it> where the usage of virtual.x has been discussed extensively. regards -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/
