[Pw_forum] phonon calculation of h2 molecule

[Eyvaz Isaev]

Hi, 

More likely, your scf-calculations failed, because 
 > ATOMIC_POSITITONS {crystal}
is wrong. It should be "ATOMIC_POSITIONS".

I did it sucessfully using your corrected input file
and met no problem. You will be surprized getting
imaginary frequencies which presumabely is due to H2
molecule which has additional rotational degree of
freedom.

Bests,
Eyvaz.

 


		
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