[Wien] How to set the occupation number in Wien2k?

[Bin Shao]

Dear Prof. P.Blaha,

Thank you very much!

Best,

Bin Shao

On Thu, Jul 16, 2015 at 5:36 PM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> In an GGA+U calculation you can manipulate case.dmatup/dn and specify
> occupations as you like. (Note, this will most likely also involve
> off-diagonal elements because you need to form "real-spherical harmonics"
> out of the complex dmats).
>
> Then run    x orb -up/dn    (producing case.vorbup/dn
>
> runsp -orbc
>
> makes a constraint calculations with fixed orbital potentials. However,
> there is no guarantee that this leads then the the desired occupancy !!
> All it does is: it will lower the potential of the occupied orbitals and
> if this shift is large enough, it may work.
>
> after scf  you can use
>
> x lapwdm -up/dn  to create new case.damt (and check if this has the
> desired occupation). Eventually afterwards you continue with
>
> runsp -orb
>
> to see if this configuration remains (meta-)stable or if the dmats change
> back to something differently ...
>
> --------------------
> Alternatively, you can treat 4f electrons as "core" with a specific number
> of 4f electrons. I think there is some description by P.Novak on the web
> for this. (I would not recommend this)
>
>
> On 07/16/2015 09:55 AM, Bin Shao wrote:
>
>> Dear all,
>>
>> I want to calculate an excited state of Er ion and need to set the
>> occupation number of f electron. Can we achieve it in Wien2k? Since the
>> orbital occupations are expressed into a spherical harmonics basis, can
>> we set them manually and do a constrained DFT calculation?
>>
>> any comments will be appreciated and thank you in advance,
>>
>> Best regards,
>>
>> Bin Shao
>>
>> --
>> Bin Shao
>> Postdoc
>> Department of Physics, Tsinghua University
>> Beijing 100084, P. R. China
>> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>
>>
>>
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>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> 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/staff/tc_group_e.php
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-- 
Bin Shao
Postdoc
Department of Physics, Tsinghua University
Beijing 100084, P. R. China
Email: binshao1118 at gmail.com
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