[Pw_forum] Problem with ld1.x

[elchatz at auth.gr]

Dear Giuseppe Mattioli,

It was my impression that if I put the Mo 3d state in the valence and  
then somehow remove one electron during minimization, I could relax  
the core hole too. I guess this is not possible.

I will probably take your advice on all-electron calculations.


Thank you.


Quoting Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>:

> 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
>>> _______________________________________________
>>> Pw_forum mailing list
>>> Pw_forum at pwscf.org
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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
> Via Salaria Km 29,300 - C.P. 10
> I-00015 - Monterotondo Scalo (RM)
> Mob (*preferred*) +39 373 7305625
> Tel + 39 06 90672342 - Fax +39 06 90672316
> E-mail: <giuseppe.mattioli at ism.cnr.it>
>
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-- 
Dr. Eleni Chatzikyriakou
Computational Physics lab
Aristotle University of Thessaloniki
elchatz at auth.gr - tel:+30 2310 998109