subject:"Re\: \[QE\-users\] \[EXTERNAL\] The phonon code with Raman and Hubbard U is not implemented"

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

2023-05-12 Thread Lorenzo Paulatto

p.s. to convert from 1/bohr² to 1/Å² you just have to multiply by 
(1/0.529...)²



On 5/12/23 10:05, Lorenzo Paulatto wrote:

On 5/11/23 22:33, Karkee, Rijan wrote:


Hi Lorenzo,


I saw your tutorial and input files. So it produces Raman tensor for 
each displaced atom so if there are 10 atoms then I have to generate 
for all.



Quick question,   for each atom I see there are three different 
tensor. How  can we generate the other two?




The Raman tensor has dimension 3x3x(3*nat), it corresponds to deriving 
teh dielectric matrix (3x3) with respect to the displacement of each 
atom (nat) along eahc cartesian direction (3), or equivalently along 
each phonon polarization (3*nat, but then you need to rotate it to 
cartesian coordinates).



In the example, I only derive epsilon w.r.t. the first atom along 
direction x. Because Silicon is so symmetric, all the other components 
of the tensor look are identical but rotated. This is not true in 
general, however, if the system has symmetry, it is always possible to 
use it to reduce the amount of computation, but it takes some human 
time, at least once, to write a code that does it.


hth



The magnitude looks same but seems rotated by some matrix. And how 
does one converts au^-1 in cartesian axis to A^2? For example in 
below, 2.524312370 has been converted into 0.166309336301E+02 but I 
could not understand the conversion.





    Raman tensor (au^-1) in cartesian axis

   atom  1
  (   0.0   0.0 0.0 )
  (   0.0   0.0 2.524312370 )
  (   0.0   2.524312370 0.0 )

  (   0.0   0.0 2.524312370 )
  (  -0.0  -0.0 -0.0 )
  (   2.524312370   0.0 -0.0 )

  (   0.0   2.524312370 0.0 )
  (   2.524312370   0.0 -0.0 )
  (   0.0  -0.0 0.0 )

   atom  2
  (   0.0  -0.0 -0.0 )
  (  -0.0  -0.0 -2.493208807 )
  (  -0.0  -2.493208807 -0.0 )

  (  -0.0  -0.0 -2.493208807 )
  (  -0.0  -0.0 0.0 )
  (  -2.493208807   0.0 -0.0 )

  (   0.0  -2.493208807 -0.0 )
  (  -2.493208807   0.0 0.0 )
  (  -0.0  -0.0 -0.0 )


 Raman tensor (A^2)

 atom #    1    pol.  1
  0.603445027917E-14  0.566872601983E-14 0.896024435392E-14
  0.347438046377E-14  0.603445027917E-14 0.166309336301E+02
  0.182862129672E-15  0.166309336301E+02 0.603445027917E-14
 atom #    1    pol.  2
  0.128003490770E-14  0.182862129672E-15 0.166309336301E+02
 -0.548586389016E-15 -0.182862129672E-15 -0.274293194508E-14
  0.166309336301E+02  0.603445027917E-14 -0.148118325034E-13
 atom #    1    pol.  3
  0.603445027917E-14  0.166309336301E+02 0.603445027917E-14
  0.166309336301E+02  0.603445027917E-14 -0.182862129672E-15
  0.310865620442E-14 -0.603445027917E-14 0.896024435392E-14


*From:* users  on behalf of 
Lorenzo Paulatto 

*Sent:* Thursday, May 11, 2023 12:55:32 PM
*To:* users@lists.quantum-espresso.org
*Subject:* Re: [QE-users] [EXTERNAL] The phonon code with Raman and 
Hubbard U is not implemented



On 11/05/2023 17:28, Lorenzo Bastonero wrote:

Dear Rijan,

To warn you: these steps are involved, and you might need to code 
quite a bit and have to know the theory behind. Refer to the before 
mentioned paper.



There is a half-way solution, which consists in doing numerical 
derivatives of the dielectric constants. This works with LDA+U with 
"Atomic" type projections, but not LDA+U+V.


I did a tutorial (very simplified) a few years ago, it shoudl be here:

https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA=sharing

hth




If you are willing to do so, you can find the first steps in example 
10 of PW 
(https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10).


Then you might try to have a look in the PHonon/FD module 
(https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD).


All the best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan 
 ha scritto:


Hi Lorenzo,

Thanks for the information. May I know, for

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

2023-05-12 Thread Lorenzo Paulatto


On 5/11/23 22:33, Karkee, Rijan wrote:


Hi Lorenzo,


I saw your tutorial and input files. So it produces Raman tensor for 
each displaced atom so if there are 10 atoms then I have to generate 
for all.



Quick question,   for each atom I see there are three different 
tensor. How  can we generate the other two?




The Raman tensor has dimension 3x3x(3*nat), it corresponds to deriving 
teh dielectric matrix (3x3) with respect to the displacement of each 
atom (nat) along eahc cartesian direction (3), or equivalently along 
each phonon polarization (3*nat, but then you need to rotate it to 
cartesian coordinates).



In the example, I only derive epsilon w.r.t. the first atom along 
direction x. Because Silicon is so symmetric, all the other components 
of the tensor look are identical but rotated. This is not true in 
general, however, if the system has symmetry, it is always possible to 
use it to reduce the amount of computation, but it takes some human 
time, at least once, to write a code that does it.


hth



The magnitude looks same but seems rotated by some matrix. And how 
does one converts au^-1 in cartesian axis to A^2? For example in 
below, 2.524312370 has been converted into 0.166309336301E+02 but I 
could not understand the conversion.





    Raman tensor (au^-1) in cartesian axis

   atom  1
  (   0.0   0.0 0.0 )
  (   0.0   0.0 2.524312370 )
  (   0.0   2.524312370 0.0 )

  (   0.0   0.0 2.524312370 )
  (  -0.0  -0.0 -0.0 )
  (   2.524312370   0.0 -0.0 )

  (   0.0   2.524312370 0.0 )
  (   2.524312370   0.0 -0.0 )
  (   0.0  -0.0 0.0 )

   atom  2
  (   0.0  -0.0 -0.0 )
  (  -0.0  -0.0 -2.493208807 )
  (  -0.0  -2.493208807 -0.0 )

  (  -0.0  -0.0 -2.493208807 )
  (  -0.0  -0.0 0.0 )
  (  -2.493208807   0.0 -0.0 )

  (   0.0  -2.493208807 -0.0 )
  (  -2.493208807   0.0 0.0 )
  (  -0.0  -0.0 -0.0 )


 Raman tensor (A^2)

 atom #    1    pol.  1
  0.603445027917E-14  0.566872601983E-14 0.896024435392E-14
  0.347438046377E-14  0.603445027917E-14 0.166309336301E+02
  0.182862129672E-15  0.166309336301E+02 0.603445027917E-14
 atom #    1    pol.  2
  0.128003490770E-14  0.182862129672E-15 0.166309336301E+02
 -0.548586389016E-15 -0.182862129672E-15 -0.274293194508E-14
  0.166309336301E+02  0.603445027917E-14 -0.148118325034E-13
 atom #    1    pol.  3
  0.603445027917E-14  0.166309336301E+02 0.603445027917E-14
  0.166309336301E+02  0.603445027917E-14 -0.182862129672E-15
  0.310865620442E-14 -0.603445027917E-14 0.896024435392E-14


*From:* users  on behalf of 
Lorenzo Paulatto 

*Sent:* Thursday, May 11, 2023 12:55:32 PM
*To:* users@lists.quantum-espresso.org
*Subject:* Re: [QE-users] [EXTERNAL] The phonon code with Raman and 
Hubbard U is not implemented



On 11/05/2023 17:28, Lorenzo Bastonero wrote:

Dear Rijan,

To warn you: these steps are involved, and you might need to code 
quite a bit and have to know the theory behind. Refer to the before 
mentioned paper.



There is a half-way solution, which consists in doing numerical 
derivatives of the dielectric constants. This works with LDA+U with 
"Atomic" type projections, but not LDA+U+V.


I did a tutorial (very simplified) a few years ago, it shoudl be here:

https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA=sharing

hth




If you are willing to do so, you can find the first steps in example 
10 of PW 
(https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10).


Then you might try to have a look in the PHonon/FD module 
(https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD).


All the best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan 
 ha scritto:


Hi Lorenzo,

Thanks for the information. May I know, for now, what steps are 
involved so that I can compute those steps by hand?
I want to know which module to run first and what would

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

2023-05-11 Thread Karkee, Rijan via users

Hi Lorenzo,


I saw your tutorial and input files. So it produces Raman tensor for each 
displaced atom so if there are 10 atoms then I have to generate for all.


Quick question,   for each atom I see there are three different tensor. How  
can we generate the other two? The magnitude looks same but seems rotated by 
some matrix. And how does one converts au^-1 in cartesian axis to A^2? For 
example in below, 2.524312370 has been converted into 0.166309336301E+02 but I 
could not understand the conversion.




Raman tensor (au^-1) in cartesian axis

   atom  1
  (   0.0   0.0   0.0 )
  (   0.0   0.0   2.524312370 )
  (   0.0   2.524312370   0.0 )

  (   0.0   0.0   2.524312370 )
  (  -0.0  -0.0  -0.0 )
  (   2.524312370   0.0  -0.0 )

  (   0.0   2.524312370   0.0 )
  (   2.524312370   0.0  -0.0 )
  (   0.0  -0.0   0.0 )

   atom  2
  (   0.0  -0.0  -0.0 )
  (  -0.0  -0.0  -2.493208807 )
  (  -0.0  -2.493208807  -0.0 )

  (  -0.0  -0.0  -2.493208807 )
  (  -0.0  -0.0   0.0 )
  (  -2.493208807   0.0  -0.0 )

  (   0.0  -2.493208807  -0.0 )
  (  -2.493208807   0.0   0.0 )
  (  -0.0  -0.0  -0.0 )


 Raman tensor (A^2)

 atom #1pol.  1
  0.603445027917E-14  0.566872601983E-14  0.896024435392E-14
  0.347438046377E-14  0.603445027917E-14  0.166309336301E+02
  0.182862129672E-15  0.166309336301E+02  0.603445027917E-14
 atom #1pol.  2
  0.128003490770E-14  0.182862129672E-15  0.166309336301E+02
 -0.548586389016E-15 -0.182862129672E-15 -0.274293194508E-14
  0.166309336301E+02  0.603445027917E-14 -0.148118325034E-13
 atom #1pol.  3
  0.603445027917E-14  0.166309336301E+02  0.603445027917E-14
  0.166309336301E+02  0.603445027917E-14 -0.182862129672E-15
  0.310865620442E-14 -0.603445027917E-14  0.896024435392E-14



From: users  on behalf of Lorenzo 
Paulatto 
Sent: Thursday, May 11, 2023 12:55:32 PM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is 
not implemented



On 11/05/2023 17:28, Lorenzo Bastonero wrote:
Dear Rijan,

To warn you: these steps are involved, and you might need to code quite a bit 
and have to know the theory behind. Refer to the before mentioned paper.


There is a half-way solution, which consists in doing numerical derivatives of 
the dielectric constants. This works with LDA+U with "Atomic" type projections, 
but not LDA+U+V.

I did a tutorial (very simplified) a few years ago, it shoudl be here:

https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA=sharing

hth


If you are willing to do so, you can find the first steps in example 10 of PW 
(https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10).

Then you might try to have a look in the PHonon/FD module 
(https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD).

All the best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan 
mailto:rkar...@lanl.gov>> ha scritto:

Hi Lorenzo,

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

2023-05-11 Thread Lorenzo Paulatto



On 11/05/2023 17:28, Lorenzo Bastonero wrote:

Dear Rijan,

To warn you: these steps are involved, and you might need to code 
quite a bit and have to know the theory behind. Refer to the before 
mentioned paper.



There is a half-way solution, which consists in doing numerical 
derivatives of the dielectric constants. This works with LDA+U with 
"Atomic" type projections, but not LDA+U+V.


I did a tutorial (very simplified) a few years ago, it shoudl be here:

https://drive.google.com/drive/folders/0Bzgwv8VZEl9SRDQwckRJVlkyUzA?resourcekey=0-BnSQk84YUeRvCNze9XKCAA=sharing

hth




If you are willing to do so, you can find the first steps in example 
10 of PW 
(https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10).


Then you might try to have a look in the PHonon/FD module 
(https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD).


All the best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan 
 ha scritto:


Hi Lorenzo,

Thanks for the information. May I know, for now, what steps are 
involved so that I can compute those steps by hand?
I want to know which module to run first and what would be the input 
file should include and likewise for the next steps.


Thank you so much.

Best
Rijan Karkee



*From:*Lorenzo Bastonero 
*Sent:*Thursday, May 11, 2023 2:11:28 AM
*To:*Karkee, Rijan; Quantum ESPRESSO users Forum
*Subject:*[EXTERNAL] Re: [QE-users] The phonon code with Raman and 
Hubbard U is not implemented

Dear Rijan,

Indeed the computation of Raman intensities is limited to LDA and 
Norm-conserving pseudopotentials.


There is an alternative way to compute both phonons (i.e. peak 
positions) and intensities (of each mode).
You have to use finite differences for the phonons and finite 
electric fields for the intensities (if you want to know the theory, 
look at Umari and Pasquarello, Diamonds and Related Materials, 2005).


These routines are in QE, nevertheless you will need to do the steps 
by hand.


Currently, we have an automated workflow for doing such calculations 
in AiiDA, which is a workflow manager that automates complex 
workflows, for QE and other quantum codes.
The code will be published very soon, and we plan to send an email 
here once it is published.


So, at the moment, if you are interested, you can have a look at the 
demonstration of AiiDA + QE 
(https://aiida-qe-demo.readthedocs.io/en/latest/ 
), 
and then get your local implementation and install aiida 
(https://aiida.net 
) 
aiida-quantum espresso, which is the main block for the future 
package we will release.


HTH,
Lorenzo

Inviato da iPhone

Il giorno 11 mag 2023, alle ore 07:55, Karkee, Rijan via users 
 ha scritto:



Hello Developers,

I saw some plots of Raman spectra in the tutorial on DFT+U.  I was 
wondering if Raman spectra with DFT+U and/or DFT+U+V will be 
implemented anytime soon or if is there any simpler way to add in 
the code in order for it to have Raman with DFT+U?

As of now, I found that Raman is not implemented with DFT+U.

Thank you,
Best
Rijan Karkee
___
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 




___
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

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

2023-05-11 Thread Lorenzo Bastonero

Dear Rijan,

To warn you: these steps are involved, and you might need to code quite a bit 
and have to know the theory behind. Refer to the before mentioned paper.

If you are willing to do so, you can find the first steps in example 10 of PW 
(https://gitlab.com/QEF/q-e/-/tree/develop/PW/examples/example10 
).

Then you might try to have a look in the PHonon/FD module 
(https://gitlab.com/QEF/q-e/-/tree/develop/PHonon/FD 
).

All the best,
Lorenzo


Lorenzo Bastonero

PhD Student
U Bremen Excellence Chair,
Bremen Center for Computational Materials Science,
and MAPEX Center for Materials and Processes

University of Bremen
Faculty of Production Engineering
TAB-Building, Room 3.32
Am Fallturm 1
28359 Bremen, DE

http://www.hmi.uni-bremen.de/

> Il giorno 11 mag 2023, alle ore 16:13, Karkee, Rijan  ha 
> scritto:
> 
> Hi Lorenzo,
> 
> Thanks for the information. May I know, for now, what steps are involved so 
> that I can compute those steps by hand?
> I want to know which module to run first and what would be the input file 
> should include and likewise for the next steps. 
> 
> Thank you so much.
> 
> Best
> Rijan Karkee
> 
> 
> From: Lorenzo Bastonero 
> Sent: Thursday, May 11, 2023 2:11:28 AM
> To: Karkee, Rijan; Quantum ESPRESSO users Forum
> Subject: [EXTERNAL] Re: [QE-users] The phonon code with Raman and Hubbard U 
> is not implemented
>  
> Dear Rijan,
> 
> Indeed the computation of Raman intensities is limited to LDA and 
> Norm-conserving pseudopotentials.
> 
> There is an alternative way to compute both phonons (i.e. peak positions) and 
> intensities (of each mode). 
> You have to use finite differences for the phonons and finite electric fields 
> for the intensities (if you want to know the theory, look at Umari and 
> Pasquarello, Diamonds and Related Materials, 2005).
> 
> These routines are in QE, nevertheless you will need to do the steps by hand.
> 
> Currently, we have an automated workflow for doing such calculations in 
> AiiDA, which is a workflow manager that automates complex workflows, for QE 
> and other quantum codes.
> The code will be published very soon, and we plan to send an email here once 
> it is published.
> 
> So, at the moment, if you are interested, you can have a look at the 
> demonstration of AiiDA + QE (https://aiida-qe-demo.readthedocs.io/en/latest/ 
> ),
>  and then get your local implementation and install aiida (https://aiida.net 
> )
>  aiida-quantum espresso, which is the main block for the future package we 
> will release.
> 
> HTH,
> Lorenzo
> 
> Inviato da iPhone
> 
>> Il giorno 11 mag 2023, alle ore 07:55, Karkee, Rijan via users 
>>  ha scritto:
>> 
>> 
>> Hello Developers,
>> 
>> I saw some plots of Raman spectra in the tutorial on DFT+U.  I was wondering 
>> if Raman spectra with DFT+U and/or DFT+U+V will be implemented anytime soon 
>> or if is there any simpler way to add in the code in order for it to have 
>> Raman with DFT+U? 
>> As of now, I found that Raman is not implemented with DFT+U.
>> 
>> Thank you,
>> Best
>> Rijan Karkee
>> ___
>> 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 
>> 
___
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

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

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