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

[Yue-Wen Fang]

Dear Dr. Axel,

   You said ld1.x cannot generate van-style* ultrasoft* pseudopotential,
but can ld1.x generate van-style *norm-conserving* pseudopotential? I think
ld1.x can't make it.

Regards!
Yuewen

2012/8/6 Yue-Wen Fang <yuewen.fang at gmail.com>

>
> 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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>>
>
>
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