[Pw_forum] Problem with ld1.x

[Giuseppe Mattioli]

Dear Eleni

> The point of putting the 3d state into the valence is so that I can
> perform electronic minimization with a core-hole.

I don't understand this statement. In plane wave calculations you  
cannot place a core hole in a valence shell. You can embed the core  
hole within the pseudopotential instead. It is quite easy in the case  
of the K edge (1s core hole). You can find a lot of "1sstar"  
preudopotential in the online library, generated for XPS calculations.  
It is not at all straightforward in the case of a shell with l>0,  
where a proper treatment would imply a fully relativistic (i.e., with  
spin-orbit coupling) all-electron calculation.
HTH
Giuseppe

Quoting elchatz at auth.gr:

> Dear Lorenzo Paulatto,
>
> The point of putting the 3d state into the valence is so that I can
> perform electronic minimization with a core-hole.
>
> I am using two starting configurations provided by pslibrary. One of
> them is actually the one you suggested.
>
> ------------------------------------------------------
>
>   &input
>     title='Mo',
>     zed=42.,
>     rel=1,
>     config='[Ar] 3d10 4s2 4p6 4d5.0 5s1 5p0',
>     iswitch=3,
>     dft='PZ',
>     nld=3
>   /
>   &inputp
>     pseudotype=3,
>     file_pseudopw='Mo.spn-rrkjus_psl.UPF',
>     lloc=-1,  ! Specifies which l component is chosen as the local
> component of the pseudopotential
>     rcloc=1.4, ! Matching radius for local pseudopotential
>     which_augfun='PSQ',
>     rmatch_augfun_nc=.true.,
>     nlcc=.true.,
>     new_core_ps=.true.,
>     rcore=1.0,  ! Matching radius (a.u.) for the smoothing of the  
> core charge.
>     tm=.true.
>   /
> 7
> 4S  1  0  2.00  0.00  0.95  1.30  0.0
> 5S  2  0  1.00  0.00  0.95  1.30  0.0
> 4P  2  1  6.00  0.00  0.95  1.70  0.0
> 5P  3  1  0.00  0.00  0.95  1.70  0.0
> 3D  3  2 10.00  0.00  0.95  1.30  0.0
> 4D  3  2  5.00  0.00  0.95  1.70  0.0
> 4D  3  2 -2.00  0.30  0.95  1.70  0.0
> ---------------------------------------------------
>
>
>
>
>
>
> Quoting Lorenzo Paulatto <paulatz at gmail.com>:
>
>> On 30/01/18 10:52, elchatz at auth.gr wrote:
>>> So, I have tried different options and I can't seem to make a nodeless
>>> PS for the 3d state:
>>>
>>> s(3D/3D) =  1.000000  <r> =   0.4155  <r2> =    0.2077  r(max) =   0.3206
>>
>> I do not understand your question, the 3d state is very deep in energy,
>> already nodeless in the all-electron calculation, very localized. It is
>> pointless to put it in valence, and difficult to make it *not* nodeless.
>>
>> Please attach your input file, if you want a more meaningful answer.
>> Also, I repeat, you should try to start from an existing input
>> configuration. You can find the input at the beginning of UPF files
>> generated by ld1, like this one, with semi-core in valence:
>> http://www.quantum-espresso.org/wp-content/uploads/upf_files/Mo.pbe-spn-rrkjus_psl.0.2.UPF
>>
>>
>> --
>> Lorenzo Paulatto - Paris
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>
>
>
> --
> Dr. Eleni Chatzikyriakou
> Computational Physics lab
> Aristotle University of Thessaloniki
> elchatz at auth.gr - tel:+30 2310 998109
>
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GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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E-mail: <giuseppe.mattioli at ism.cnr.it>