Re: [Wien] Optical properties with SO coupling

[lokanath patra]

Dear Gavin,

Thanks for your reply.

Let me install the version 17.1 and check. Will inform if any other problem
persists.

Regards,

Lokanath


Virus-free.
www.avg.com

<#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2>

On Sat, Oct 7, 2017 at 12:18 PM, Gavin Abo  wrote:

> First, WIEN2k 14.1 is expected to essentially give incorrect results for
> optical property calculations (because the normalization was not correct).
> Thus, the bug reports:
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html
>
> Thus, to use the corrected code, you would have to use WIEN2k 17.1.
> However, there seems to still be a slight bug in WIEN2k 17.1 with just a
> spin-polarized SO optic calculation as was recently discussed (where the
> results are off by a factor of 2):
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16524.html
>
> Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1
> usersguide on page 102.  It states there that this is only used with a
> spin-polarized calculation (runsp_lapw) when it says:
>
> "It should be called for spin-polarized optics calculations ..."
>
> So, you don't use it with a non-spin polarized calculation (run_lapw).
>
> The addjoint-updn_lapw is also not used with SO calculations [
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html
> ]:
>
> run_lapw -so
> runsp_lapw -so
>
> I suggest that you read the post about how Imag(epsilon) can be plotted
> separately, but not the Real(epsilon):
>
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html
>
> On 10/6/2017 11:34 PM, lokanath patra wrote:
>
>> So what I understood is:
>> If I want to calculate the total optical properties of the compound, I
>> have to run addjoint_updn -lapw then I should proceed with x kram.
>> If I want to calculate the spin resolved optical properties, then I have
>> to run x joint -up/dn and then x kram -up/dn. No need to run addjoint_updn
>> -lapw.
>> (I am using Wien2k version 14.1)
>>
>> Correct me if I am wrong.
>>
>> Regards,
>> Lokanath.
>>
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-- 
Lokanath Patra
Ph.D Scholar
Dept. of Physics
School of Applied and Basic Sciences
Central University of Tamil Nadu
Thiruvarur
Tamil Nadu - 610101
Ph no - +91-8675834507
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Re: [Wien] Optical properties with SO coupling

[Gavin Abo]

First, WIEN2k 14.1 is expected to essentially give incorrect results for 
optical property calculations (because the normalization was not 
correct).  Thus, the bug reports:


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html

Thus, to use the corrected code, you would have to use WIEN2k 17.1. 
However, there seems to still be a slight bug in WIEN2k 17.1 with just a 
spin-polarized SO optic calculation as was recently discussed (where the 
results are off by a factor of 2):


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16524.html

Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1 
usersguide on page 102.  It states there that this is only used with a 
spin-polarized calculation (runsp_lapw) when it says:


"It should be called for spin-polarized optics calculations ..."

So, you don't use it with a non-spin polarized calculation (run_lapw).

The addjoint-updn_lapw is also not used with SO calculations [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html 
]:


run_lapw -so
runsp_lapw -so

I suggest that you read the post about how Imag(epsilon) can be plotted 
separately, but not the Real(epsilon):


https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html

On 10/6/2017 11:34 PM, lokanath patra wrote:

So what I understood is:
If I want to calculate the total optical properties of the compound, I 
have to run addjoint_updn -lapw then I should proceed with x kram.
If I want to calculate the spin resolved optical properties, then I 
have to run x joint -up/dn and then x kram -up/dn. No need to run 
addjoint_updn -lapw.

(I am using Wien2k version 14.1)

Correct me if I am wrong.

Regards,
Lokanath.

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