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

[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] Scf after relax

[Giovanni Cantele]

Dear Ricardo,

I think this couldn't/should'n happen unless something has changed from the
relax to the scf run. Maybe, if you could share input/output of relax and
scf, it could be possible to figure out what's going on.

For example: did you keep fixed some atoms or atomic coordinates in the
relax and then you did not specify the variable used to fix atomic
coordinates in scf?

Giovanni

-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cant...@spin.cnr.it 
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno gio 11 mag 2023 alle ore 21:15 Ricardo Cecconello <
rceccone...@ucs.br> ha scritto:

> Dear QE users,
>
> After relaxing the structure of a compound, I realized some SCF
> calculations using the optimized atomic positions (both taking the
> positions as in the output file and in the .xml file). Although
> maintaining the other options the same, I found a total force that is six
> times larger than that in the final relaxation cycle and some components of
> the force are 14 times larger. What could be happening?
>
> PS: the relaxation was NOT vc-relax, which I know gives different results
> at the final cycle.
>
> Enviado via UCSMail.
> ___
> 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
https://lists.quantum-espresso.org/mailman/listinfo/users

[QE-users] Scf after relax

[Ricardo Cecconello]

Dear QE users,

After relaxing the structure of a compound, I realized some SCF
calculations using the optimized atomic positions (both taking the
positions as in the output file and in the .xml file). Although
maintaining the other options the same, I found a total force that is six
times larger than that in the final relaxation cycle and some components of
the force are 14 times larger. What could be happening?

PS: the relaxation was NOT vc-relax, which I know gives different results
at the final cycle.

-- 
Enviado via UCSMail.
___
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
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Re: [QE-users] [EXTERNAL] The phonon code with Raman and Hubbard U is not implemented

[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

[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] Re: The phonon code with Raman and Hubbard U is not implemented

[Karkee, Rijan via users]

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
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Re: [QE-users] Error in routine read_pp_semilocal with FHI converted UPF

[Paolo Giannozzi]

There was actually an error in the converter:
https://gitlab.com/QEF/q-e/-/merge_requests/2081

Paolo

On 5/10/23 08:42, Jibiao Li via users wrote:

Dear ALL,

I converted pseudo from fhi to upf format. However when I use converted 
upf files to perform calculations, it gave the error message " Error in 
routine read_pp_semilocal (1):  error reading SL PPs"

Would anyone tell me how should I remove this error?

 >> upfconv.x -u Pt-GGA.fhi
  UPF v.1 to UPF v.2 format conversion
  input file: Pt-GGA.fhi, output file: Pt-GGA.fhi.UPF2
file type is FHI .cpi or .fhi format
Assuming abinit format. First line:
platinum, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof 
(1996), l= 1 local

Pseudopotential without NLCC successfully read
Confirm or modify l max, l loc (read:  3  1) > 3 1
PPs in FHI format do not contain information on atomic valence 
(pseudo-)wavefunctions
Provide the label and the occupancy for each atomic wavefunction used in 
the PP generation
If unknown: list valence wfcts and occupancies for the atomic ground 
state in increasing l order: s,p,d,f

Wavefunction # 1: label (e.g. 4s), occupancy > 6s 0
Wavefunction # 2: label (e.g. 4s), occupancy > 7p 0
Wavefunction # 3: label (e.g. 4s), occupancy > 5d 10
Wavefunction # 4: label (e.g. 4s), occupancy > 4f 14
Pseudopotential successfully converted

 >> upfconv.x -u O.GGA.fhi
  UPF v.1 to UPF v.2 format conversion
  input file: O.GGA.fhi, output file: O.GGA.fhi.UPF2
file type is FHI .cpi or .fhi format
Assuming abinit format. First line:
oxygen, fhi98PP : Trouiller-Martins-type, GGA Perdew/Burke/Ernzerhof 
(1996), l= 2 local

Pseudopotential without NLCC successfully read
Confirm or modify l max, l loc (read:  3  2) > 3 2
PPs in FHI format do not contain information on atomic valence 
(pseudo-)wavefunctions
Provide the label and the occupancy for each atomic wavefunction used in 
the PP generation
If unknown: list valence wfcts and occupancies for the atomic ground 
state in increasing l order: s,p,d,f

Wavefunction # 1: label (e.g. 4s), occupancy > 1s 2
Wavefunction # 2: label (e.g. 4s), occupancy > 2s 2
Wavefunction # 3: label (e.g. 4s), occupancy > 2p 4
Wavefunction # 4: label (e.g. 4s), occupancy > 3d 0
Pseudopotential successfully converted

      Program PWSCF v.7.1 starts on 10May2023 at 14:32:28

      This program is part of the open-source Quantum ESPRESSO suite
      for quantum simulation of materials; please cite
          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
           URL http://www.quantum-espresso.org/;,
      in publications or presentations arising from this work. More 
details at

      http://www.quantum-espresso.org/quote

      Parallel version (MPI), running on    52 processors

      MPI processes distributed on     1 nodes
      138187 MiB available memory on the printing compute node when the 
environment starts

      Waiting for input...
      Reading input from standard input

      Current dimensions of program PWSCF are:
      Max number of different atomic species (ntypx) = 10
      Max number of k-points (npk) =  4
      Max angular momentum in pseudopotentials (lmaxx) =  4

  %
      Error in routine read_pp_semilocal (1):
      error reading SL PPs
  %

      stopping ...




Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100

Scopus Research ID: 54944118000 



Web of Science Research ID: 
http://www.webofscience.com/wos/author/record/GLS-7259-2022





___
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
___
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users mailing list users@lists.quantum-espresso.org
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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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 

Re: [QE-users] Error while calculating STM image and from pp.x

[Paolo Giannozzi]

STM for noncolinear magnetism is not implemented

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
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] The phonon code with Raman and Hubbard U is not implemented

[Lorenzo Bastonero]

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
https://lists.quantum-espresso.org/mailman/listinfo/users