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

[Axel Kohlmeyer]

On Mon, Aug 6, 2012 at 4:33 PM, Yue-Wen Fang <yuewen.fang at gmail.com> wrote:
>
> 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.

i don't understand what you are asking here.

there is a difference between multi-projector
norm-conserving pseudopotentials and
vanderbilt style ultra-soft potentials. that
being said, there is nothing inherently
bad about rrkj ultrasofts.

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