Re: [QE-users] Interpretting projwfc.x output

2022-11-17 Thread Johnson, Miles R. 
I'd like to add that the order described in the documentation does not apply to 
the total angular momentum, only spherical harmonics. It is not clear from the 
documentation what the order will be for noncolinear computations with spin 
orbit.

Thanks,
Miles Johnson
Applied Physics Phd Candidate
California Institute of Technology



From: users  on behalf of Johnson, 
Miles R. 
Sent: Thursday, November 17, 2022 1:34 PM
To: Paolo Giannozzi ; Quantum ESPRESSO users Forum 

Subject: Re: [QE-users] Interpretting projwfc.x output

Thank you for the response, but I was asking for clarification on the 
documentation. In other words, I read the documentation and I think I'm 
interpreting it correctly but I'm looking for confirmation.

Thanks,
Miles



From: Paolo Giannozzi 
Sent: Thursday, November 17, 2022 1:17 PM
To: Quantum ESPRESSO users Forum ; Johnson, 
Miles R. 
Subject: Re: [QE-users] Interpretting projwfc.x output

The ordering of spherical harmonics is given in the code documentation,
notably here:
   https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100
Paolo

On 17/11/2022 21:23, Johnson, Miles R. wrote:
> Hi all,
>
> I'm trying to interpret the m labels in the output files.
>
> For collinear, spin-unpolarized, the projected dos is written PDOS_m. I
> would like to confirm that the m here labels real spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Real_spherical_harmonics&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=S4nfO65rh7uURPyLUtSviHWJOoIQQifPmWvPdQYPz%2Bk%3D&reserved=0>
>
> In other words, the ordering is linear combinations of the complex
> spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Complex_Spherical_harmonics&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=s50tNxbQTPhKzpmzuhRfL21dey5c1gxxyUFvm%2B4PM3c%3D&reserved=0>
>  such that the ordering of the phi dependence is 1,cos(phi), 
> sin(phi),cos(2phi),sin(2phi)...
>
> This interpretation remains true including spin-orbit coupling, except
> that m refers to m_j and the wavefunctions are eigenstates of
> J_z=L_z+S_z and J^2 as per standard addition of angular momentum.
>
> It's taken a little while for me to settle on this interpretation so
> just trying to confirm that I'm correct. Please let me know!
>
> Thanks,
> Miles Johnson
> Applied Physics Phd Candidate
> California Institute of Technology
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Interpretting projwfc.x output

2022-11-17 Thread Johnson, Miles R. 
Thank you for the response, but I was asking for clarification on the 
documentation. In other words, I read the documentation and I think I'm 
interpreting it correctly but I'm looking for confirmation.

Thanks,
Miles



From: Paolo Giannozzi 
Sent: Thursday, November 17, 2022 1:17 PM
To: Quantum ESPRESSO users Forum ; Johnson, 
Miles R. 
Subject: Re: [QE-users] Interpretting projwfc.x output

The ordering of spherical harmonics is given in the code documentation,
notably here:
   https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100
Paolo

On 17/11/2022 21:23, Johnson, Miles R. wrote:
> Hi all,
>
> I'm trying to interpret the m labels in the output files.
>
> For collinear, spin-unpolarized, the projected dos is written PDOS_m. I
> would like to confirm that the m here labels real spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Real_spherical_harmonics&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=S4nfO65rh7uURPyLUtSviHWJOoIQQifPmWvPdQYPz%2Bk%3D&reserved=0>
>
> In other words, the ordering is linear combinations of the complex
> spherical harmonics
> https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics
>  
> <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fen.wikipedia.org%2Fwiki%2FTable_of_spherical_harmonics%23Complex_Spherical_harmonics&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7C70289b9d398645de783308dac8d9b5ec%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638043135035130093%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=s50tNxbQTPhKzpmzuhRfL21dey5c1gxxyUFvm%2B4PM3c%3D&reserved=0>
>  such that the ordering of the phi dependence is 1,cos(phi), 
> sin(phi),cos(2phi),sin(2phi)...
>
> This interpretation remains true including spin-orbit coupling, except
> that m refers to m_j and the wavefunctions are eigenstates of
> J_z=L_z+S_z and J^2 as per standard addition of angular momentum.
>
> It's taken a little while for me to settle on this interpretation so
> just trying to confirm that I'm correct. Please let me know!
>
> Thanks,
> Miles Johnson
> Applied Physics Phd Candidate
> California Institute of Technology
>
>
> ___
> The Quantum ESPRESSO community stands by the Ukrainian
> people and expresses its concerns about the devastating
> effects that the Russian military offensive has on their
> country and on the free and peaceful scientific, cultural,
> and economic cooperation amongst peoples
> ___
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu<http://www.max-centre.eu>)
> users mailing list users@lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users

--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

Re: [QE-users] Interpretting projwfc.x output

2022-11-17 Thread Paolo Giannozzi 
The ordering of spherical harmonics is given in the code documentation, 
notably here:

  https://www.quantum-espresso.org/Doc/INPUT_PROJWFC.html#idm100
Paolo

On 17/11/2022 21:23, Johnson, Miles R. wrote:

Hi all,

I'm trying to interpret the m labels in the output files.

For collinear, spin-unpolarized, the projected dos is written PDOS_m. I 
would like to confirm that the m here labels real spherical harmonics 
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics 


In other words, the ordering is linear combinations of the complex 
spherical harmonics 
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics  such that the ordering of the phi dependence is 1,cos(phi), sin(phi),cos(2phi),sin(2phi)...


This interpretation remains true including spin-orbit coupling, except 
that m refers to m_j and the wavefunctions are eigenstates of 
J_z=L_z+S_z and J^2 as per standard addition of angular momentum.


It's taken a little while for me to settle on this interpretation so 
just trying to confirm that I'm correct. Please let me know!


Thanks,
Miles Johnson
Applied Physics Phd Candidate
California Institute of Technology


___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Interpretting projwfc.x output

2022-11-17 Thread Johnson, Miles R. 
Hi all,

I'm trying to interpret the m labels in the output files.

For collinear, spin-unpolarized, the projected dos is written PDOS_m. I would 
like to confirm that the m here labels real spherical harmonics  
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics

In other words, the ordering is linear combinations of the complex spherical 
harmonics 
https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Complex_Spherical_harmonics
 such that the ordering of the phi dependence is 1,cos(phi), 
sin(phi),cos(2phi),sin(2phi)...

This interpretation remains true including spin-orbit coupling, except that m 
refers to m_j and the wavefunctions are eigenstates of J_z=L_z+S_z and J^2 as 
per standard addition of angular momentum.

It's taken a little while for me to settle on this interpretation so just 
trying to confirm that I'm correct. Please let me know!

Thanks,
Miles Johnson
Applied Physics Phd Candidate
California Institute of Technology

___
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users