[Wien] 3p or 4p PDOS for 3d transition metal

Fri Jul 12 09:51:02 CEST 2019

If you grep for :EIG in case.scf, you can see where the 3p states are.

On Friday 2019-07-12 09:30, 杨柯 wrote:

>Date: Fri, 12 Jul 2019 09:30:51
>From: 杨柯 <kyang15 at fudan.edu.cn>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] 3p or 4p PDOS for 3d transition metal
>
> Thanks for the reply.
>
> The problem is that the energy level of 3p and 3p* orbial as valence state of Co atom were not show in my case.dos1eVup file.
> I already change the Emin in the case.inst file. Still the 3p and 3p* about -4.5 Ry were not show.
> I checked the case.qtlup file, the energy start in -4 Ry. It looks like the energy about -4.5 Ry lost.
> I have no idea what happened.
> Any suggestions are welcome.
>
>
>
>
>
>> -----原始邮件-----
>> 发件人: tran at theochem.tuwien.ac.at
>> 发送时间: 2019-07-12 15:06:21 (星期五)
>> 收件人: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> 抄送:
>> 主题: Re: [Wien] 3p or 4p PDOS for 3d transition metal
>>
>> Hi,
>>
>> In WIEN2k, the plotting of the DOS is only for the valence states
>> (the core states are not shown). If they were plotted, each core
>> state would just correspond to a vertical line.
>>
>> In the case where two sets of states with same angular momentum,
>> but different quantum number were both treated as valence,
>> then  case.outputst would tell you approximately were they should
>> appear on the DOS.
>>
>> FT
>>
>> On Friday 2019-07-12 03:13, 杨柯 wrote:
>>
>>> Date: Fri, 12 Jul 2019 03:13:13
>>> From: 杨柯 <kyang15 at fudan.edu.cn>
>>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>>> Subject: Re: [Wien] 3p or 4p PDOS for 3d transition metal
>>>
>>> Dear Blaha,
>>>
>>> Thank you very much for your detailed reply.
>>>
>>> I have another question that I hope you could help me.
>>>
>>> The case.outputst have the information about which oribal is treated as Core-state and which orbital is treated as Valence-state.
>>> The case I was doing for example Co atom. The 1s,2s,2p,3s were treated as Core-state.
>>> The 3p,3d,4s were treated as Valence-state.
>>> When the initial input was like this.
>>> Dose thit mean when I using "x lapw2 -orb -up/-dn -qtl" to plot the PDOS,
>>> and the "configrue_int" to choose the tot,s,p,and the projected orbit of d orbit,
>>> "x tetra -up/-dn" to show the dos.
>>> It is obvious that the d orbit is the 3d orbit for Co atom.
>>> But I'm not very sure the s,p orbit corresponding to which orbit 3s, 3p or 3p, 4s?
>>> Is this principal quantum number (n) for ns,np PDOS related to the orbital you choose as Core-state and  Valence-state?
>>>
>>>
>>> I hope you can help me clear up my doubts.
>>>
>>>
>>>
>>> --
>>> Yours sincerely,
>>> Ke Yang
>>> Email: kyang15 at fudan.edu.cn
>>> Address: Department of Physics, Fudan University, Handan Road 220, Shanghai 200433, China
>>>
>>>
>>>
>>>
>>>
>>>
>>>> -----原始邮件-----
>>>> 发件人: "Peter Blaha" <pblaha at theochem.tuwien.ac.at>
>>>> 发送时间: 2019-07-11 23:20:37 (星期四)
>>>> 收件人: wien at zeus.theochem.tuwien.ac.at
>>>> 抄送:
>>>> 主题: Re: [Wien] 3p or 4p PDOS for 3d transition metal
>>>>
>>>> Obviously, 3s,3p and 4s,4p states differ in their energy. The principal
>>>> QNs are not "labelled" explicitly.
>>>>
>>>> Depending on which TM atom you have, the 3s,3p states may range at -2.0
>>>> (Sc) to -7 Ry (Cu). Eventually, their bandwidth can be very small and
>>>> usually we do not "plot" the corresponding DOS.
>>>>
>>>> The 4s,4p states are in the valance region around EF. However, their
>>>> wave function are very delocalized, thus have very little contribution
>>>> inside the atomic sphere, One 4s electron may eventiually have only 0.1
>>>> electrons within the sphere, thus the corresponding PDOS will be very small.
>>>> For these reasons, I'd recommend to use the recent   xps package  (see
>>>> UG). If you provide all possible PDOS (of all atoms and all l values)
>>>> this package can renormalize the PDOS, such that the interstital DOS is
>>>> "removed" and distributed into the corresponding atomic PDOS.
>>>>
>>>>
>>>>
>>>> Am 11.07.2019 um 16:54 schrieb 杨柯:
>>>>> Dear Blaha and others,
>>>>>
>>>>>    Now, I'm trying to plot the 3s,3p or 4s,4p PDOS for 3d transition metal.
>>>>>
>>>>> I'm not sure the standard output s,p orbital for transition metal is 3s,3p or 4s,4p.
>>>>>
>>>>> If not, how can I obtain the 3s,3p,4s,4p PDOS for the transition metal.
>>>>>
>>>>> Any suggestion are welcome.
>>>>>
>>>>> Thank you very much for your reply.
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> --
>>>>>
>>>>> Yours sincerely,
>>>>>
>>>>> Ke Yang
>>>>>
>>>>> Email: kyang15 at fudan.edu.cn
>>>>>
>>>>> Address: Department of Physics, Fudan University, Handan Road 220,
>>>>> Shanghai 200433, China
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Wien mailing list
>>>>> Wien at zeus.theochem.tuwien.ac.at
>>>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>>>
>>>>
>>>> --
>>>> --------------------------------------------------------------------------
>>>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>>>> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
>>>> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
>>>> WWW:
>>>> http://www.imc.tuwien.ac.at/tc_blaha-------------------------------------------------------------------------
>>>>
>>>> _______________________________________________
>>>> Wien mailing list
>>>> Wien at zeus.theochem.tuwien.ac.at
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>>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>>
>>>
>>>
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