[Pw_forum] negtive values for TA when using q2r.x
li yan
liyanpcl at yahoo.com.cn
Sun Jan 1 03:17:50 CET 2006
dear all,
i use q2r.x to calculate the phonon dispersion curves for AgF. at 3GPa, there are many negtive values for TA in the brillion zone. then i just calculated one of these points, but i got a positive values.
then i used 6*6*6 q mesh, no improvement is found.
what can i do next?
ragards
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