[Q-e-developers] Divergence in PAW UPF

[Ilia Sivkov]

Dear All,

Recently I started to dig a code of Quantum Espresso to compare it with 
the developed in our group and found that many PAW UPF files have 
divergence in AE and PS radial wave functions. I found that it appears 
mostly in 4th P-orbital. Here I post two plots with these AE radial 
functions for V and Cu

Looking at the other files I found such problem in each of them. It 
seems that all PAW UPF files have such divergence.

Interesting point, that Quantum Espresso gives no bad values in density 
(variable "rho_lm") and potential (hartree, xc, total), but variable 
"pfunc" has such divergense.

Due to these divergences our developing code gives bad values in Dij 
matrix, because it is calculated in a little bit different way.

I would be very appreciated if you could help me to explain such strange 
behavior.

With best regards,
Ilia Sivkov

-- 
Dr. Ilia Sivkov

Department of Physics
ETH Zürich

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