[Pw_forum] Logarithmic derivative and US pseudopotentials

[Yves Ferro]

Dear all,

I try to generate an Ultra Soft Pseudo Potential for W with no semi core and 6 valence electrons.

As a first trial, I tried to generate NC PP and was not able to generate a PP without any ghost states. With L=1 as the local channel, I was able to generate only one ghost state, otherwise I've got two.

I then tried to generate US PP but was not able to avoid a ghost state for the L=0 channel with two projectors. I finally used a third projectors for L=0 and was eventually able to get rid of any ghost state as calculated with the option iswith=2.

My concern is about the logarithmic derivative which is not good and strongly deviates from the AE case. Based on the work of X.Gonze, PRB 8503, 1991, I can understand ghosts states for NC PP, but I am not real sure to fully understand in the case of US PP.

My question is : can I expect from the multi-projectors to  produce a "good" US PP even if the logarithmic derivative is not, or should I produce a well behave logarithmic derivative (if possible) before to go on in the validation of the US PP I produced against physical data.

Any other advice helping me cure this problem is welcome.

Many thanks for your answers,
Best regards,

___________________________

Yves Ferro
Aix-Marseille Université
France
yves.ferro at univ-amu.fr
___________________________

 











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