Norm-conserving pseudopotentials

[amolina]

Dear users and developers,

I have tried to use the yambo tool p2y with quantum espresso pseudopotentials but Yambo told me:
Error in check_pseudo : Mo.pw91-n-van.UPF file not norm conserving!
This brings to me the following question:
what is the reason of not reading not norm-conserving pseudos? Is there any way of using vanderbilt pseudopotentials?

Cheers,

Alejandro.

[andrea marini]

Dear Alejandro,

unfortunately no norm conserving pseudo requires the rebuilding of the core region of the wavefunctions. Altough this feature could be coded it is not currently implemented in Yambo.

Andrea

[burkzdemir]

For example what happens if I change the definition in the pseudo potential file from ultra-soft to norm-conserving in order to avoid Yambo to complain? Would it work in independent-particle approximation? Because the norm-conserving pp of Na atom (the one in the QE PP library) is not good (low transferability) for the case I need. And so far I could not generate a good one.

[Daniele Varsano]

Dear Burak,
I do not think this is a good idea, the wave-functions read by yambo would be not correct and consequently the dipole matrix elements in the independent-particle absorption spectrum <i|r|j>. If you are interested in Independent Particle approximation, you can have look to the quantum-espresso utility epsilon.x, but check first (manual, forums) if it works with Ultrasoft pseudos, as I'm not sure about that.

Best,
Daniele