[Wien] how to do Spin orbital coupling with hubbard U

[tran at theochem.tuwien.ac.at]

Once you know (from eplot) at which geometry E is the lowest,
there is no other choice than to manually enter in case.struct
the lattice constants and angles of that geometry.


On Thursday 2016-10-27 20:07, Ranasinghe, Jayangani wrote:

>Date: Thu, 27 Oct 2016 20:07:43
>From: "Ranasinghe, Jayangani" <jir520 at mail.usask.ca>
>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] how to do Spin orbital coupling with hubbard U
>
> Dear Dr. Tran
>
> Thank you very much for clearing my doubt.
>
> I have one more question about selecting the volume (structure) for the final calculation. In the volume optimization, normally, we get a different volume than the original volume for the minimum energy from E Vs V plot. Then, which structure file we should use for the rest of the calculation ( for U + SO)? Do we have structure data for minimum energy written in a file, if so what is that?
>
> ( For my case I get the minimum E in between -3 and 0 volume changes. I believe I need to use the structure corresponds to that volume for next steps.)
>
> Thank you for your valuable advises.
>
> Jaya
> ________________________________________
> From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of tran at theochem.tuwien.ac.at <tran at theochem.tuwien.ac.at>
> Sent: Wednesday, October 26, 2016 2:14 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] how to do Spin orbital coupling with hubbard U
>
> Hi,
>
> There is nothing wrong in your procedure. It's more a question of
> choosing the volume for the final calculation U+SOC. One may choose
> to do no geometry optimization and just use the experimental geometry.
> If no experimental geometry is available, then you need to calculate it,
> preferably (but not necessarily ) with the same method used for the
> final calculation of the electronic structure. Note that with WIEN2k
> it is not possible to optimize the position of atoms with SOC since
> the forces are wrong with SOC.
>
> F. Tran
>
>
> On Tuesday 2016-10-25 21:53, Ranasinghe, Jayangani wrote:
>
>> Date: Tue, 25 Oct 2016 21:53:07
>> From: "Ranasinghe, Jayangani" <jir520 at mail.usask.ca>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> To: "wien at zeus.theochem.tuwien.ac.at" <wien at zeus.theochem.tuwien.ac.at>
>> Subject: [Wien] how to do Spin orbital coupling with hubbard U
>>
>> Dear WIEN2k users
>> For my system I need to add all  Hubbard U + spin polarization + Spin orbital coupling. I need to be sure whether I am doing it wright way. I m doing it as given below. Please correct me if I am doing it wrong
>>
>> 01. Initialize with spin polarization and then do volume optimization. With this I test for Rkmax  and k mesh convergence.
>> 02. Next, the position optimization is done.
>> 03 Then I run scf with hubbard U ( from interface U+dm+spin polarized selected). Do I need to do volume optimization and position optimization for this step too?
>> 04 Finally I do scf run with ( SO coupling + U +dm + spin polarized).
>>
>> Can some one let me know if I am doing correct or please let me know the correct way to do this.
>>
>> I appreciate your answer very much
>> Thank you
>> Jaya
>>
>>
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