[Pw_forum] Why my generated pp doesn't contain the information of number of Q-function(nqf)?

[Yue-Wen Fang]

> three comments:
> 1: it makes *very* little sense to create a virtual Ti-O pseudopotential
>
Dr. Axel, I want to create a virtual F-O pp in fact, Ti-O was proposed as
an example.

> 2: last time i checked, ld1.x could not create vanderbilt style ultasoft
>     pseudopotentials. both potentials have to be of the same type *and*
>     then use the same valence configurations and pseudization
>
In my latest work, I need the F-O virtual vanderbilt style pp, but present
PPs of F and O downloaded from the quantum espresso website  cannot be used
by virtual.x to create a new virtual pp because of different nql and nqlc.
So I have to use ld1.x to create new pp of F and O.
I checked the Input file description of ld1.x in quantum espresso, it tells
us some details about "tm" index that

* .true. for Troullier-Martins pseudization [PRB 43, 1993 (1991)]

* .false. for Rabe-Rappe-Kaxiras-Joannopoulos pseudization
  [PRB 41, 1227 (1990), erratum PRB 44, 13175 (1991)]

 Is it means that we only can get tm style and rrkj style pp using ld1.x?
If it is, is any other way to get vanderbilt pp of F and O?

> 3: pseudopotential generation is a bit of a black art. it is highly
>     recommended that you spend more time learning and understanding
>     the process before messing with this. there are many ways to
>     mess up a pseudopotential, even if you follow the general instructions.
>
Yeah, the pp generation is actually a challenge thing for me and need much
experience. The process is involved too many parameters.
Thank you very much
Yuewen


> axel.
>
>
> how about just reading through the sources?
> a quick survey with grep reveals that nqlc is
> 2*lmax+ with lmax being the maximum l of
> the beta functions in the pseudopotential.
>
Sorry, Dr Axel, I know it is far more than enough by just reading the
sources because I am a newcomer. I haven't been skilled in using grep
index, thank you for your instruction and i will take more efforts to make
it.



> axel.
>
>
>
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>
>
>
> --
> Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
> International Centre for Theoretical Physics, Trieste. Italy.
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