[Pw_forum] how to determine mass of mixing pseudopotential by virtual.x
baroni at sissa.it
Mon Oct 22 12:55:49 CEST 2007
The atomic mass is only used for calculating phonon frequencies, for
which the VCA may or may not be a good approximation. If you do not
calculate phonon frequencies, you can input whatever value you want. SB
PS: please, if possible, sign your posts and also add your
affiliation - thanks
On Oct 22, 2007, at 12:51 PM, wangjunjie1981_0 wrote:
> Dear all
> Recently, i generate mixing pseudopotential by virtual.x, and i
> intend to test it. But i do not know how to determine the mass of
> virtual-atom pseudopotential.
> Thank you for your advance.
> Best regards.
> Pw_forum mailing list
> Pw_forum at pwscf.org
Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center -
[+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
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