[Pw_forum] phonon at Gamma

Ezad Shojaee ezadshojaee at hotmail.com
Sun Nov 19 12:48:08 CET 2006


hi
calculating phonons at gamma for my case, i have some frequencies minus and 
far from experimental data. there is no doubt in the structure and these are 
my input parameters

ecutwfc=200
ecutrho=1600
K_points {automatic}
12  12  6   0 0 0

and the calculation is in the GGA approximation
what have i missed?
thanx for any help

_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE! 
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/




More information about the Pw_forum mailing list