Re: [QE-users] Using SCAN functionals with QE 7.2

[Paolo Giannozzi]

On 6/19/23 16:23, Monteiro Campos de Melo, P.M. (Pedro) via users wrote:

Another question: are there any plans to extend MGGA functionals to 
cases with non-collinear spin?


I don't think it is very difficult, but:
  Meta-GGA = hard to converge
  Non-colinear = hard to converge
  Meta-GGA + Non-colinear = hard^2 to converge

Paolo


Cheers,

Pedro

*From: *Fabrizio Ferrari Ruffino 
*Date: *Monday, 19. June 2023 at 15:53
*To: *Monteiro Campos de Melo, P.M. (Pedro) 
, Quantum ESPRESSO users Forum 


*Subject: *Re: Using SCAN functionals with QE 7.2



You don't often get email from fafer...@sissa.it. Learn why this is 
important 




Hello,

are you using dftd3? If so, which dftd3_version (input file)?

Only some selected functionals are allowed with dftd3, scan is usable 
with version 4 only.


Cheers,

Fabrizio



*From:*users  on behalf of 
Monteiro Campos de Melo, P.M. (Pedro) via users 


*Sent:* Monday, June 19, 2023 3:07 PM
*To:* users@lists.quantum-espresso.org 
*Subject:* [QE-users] Using SCAN functionals with QE 7.2

Hello,

I am trying to use the SCAN functional with QE 7.2 and libxc 5.2.3. I 
have found some older threads about what value to assign to input_dft, 
but all the following have failed so far:


“scan”

“r2scan”

“rvv10-scan”

“XC-000i-000i-000i-000i-263L-292L“

“XC-001i-004i-013i-vdw2”

The code stops and prints the error message:

“””

program stopped due to: functional name unknown

STOP must stop!

“””

Could you provide me any guidance on how to overcome this? Is this an 
issue with the libxc version?


Kind regards,

Pedro Melo


___
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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
___
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] Using SCAN functionals with QE 7.2

[Monteiro Campos de Melo, P.M. (Pedro) via users]

Dear Fabrizio,

Thank you for you quick reply. Yes, I was using vdw_corr = 'grimme-d3', and the 
default dftd3_version=3. Changing it to ‘grimme-d2’ was enough to let 
calculation run.

Another question: are there any plans to extend MGGA functionals to cases with 
non-collinear spin?

Cheers,
Pedro

From: Fabrizio Ferrari Ruffino 
Date: Monday, 19. June 2023 at 15:53
To: Monteiro Campos de Melo, P.M. (Pedro) , 
Quantum ESPRESSO users Forum 
Subject: Re: Using SCAN functionals with QE 7.2
You don't often get email from fafer...@sissa.it. Learn why this is 
important
Hello,
are you using dftd3? If so, which dftd3_version (input file)?
Only some selected functionals are allowed with dftd3, scan is usable with 
version 4 only.

Cheers,
Fabrizio

From: users  on behalf of Monteiro 
Campos de Melo, P.M. (Pedro) via users 
Sent: Monday, June 19, 2023 3:07 PM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] Using SCAN functionals with QE 7.2


Hello,



I am trying to use the SCAN functional with QE 7.2 and libxc 5.2.3. I have 
found some older threads about what value to assign to input_dft, but all the 
following have failed so far:



“scan”

“r2scan”

“rvv10-scan”

“XC-000i-000i-000i-000i-263L-292L“

“XC-001i-004i-013i-vdw2”



The code stops and prints the error message:

“””

program stopped due to: functional name unknown

STOP must stop!

“””



Could you provide me any guidance on how to overcome this? Is this an issue 
with the libxc version?



Kind regards,

Pedro Melo
___
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] Using SCAN functionals with QE 7.2

[Fabrizio Ferrari Ruffino]

Hello,
are you using dftd3? If so, which dftd3_version (input file)?
Only some selected functionals are allowed with dftd3, scan is usable with 
version 4 only.

Cheers,
Fabrizio

From: users  on behalf of Monteiro 
Campos de Melo, P.M. (Pedro) via users 
Sent: Monday, June 19, 2023 3:07 PM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] Using SCAN functionals with QE 7.2


Hello,



I am trying to use the SCAN functional with QE 7.2 and libxc 5.2.3. I have 
found some older threads about what value to assign to input_dft, but all the 
following have failed so far:



“scan”

“r2scan”

“rvv10-scan”

“XC-000i-000i-000i-000i-263L-292L“

“XC-001i-004i-013i-vdw2”



The code stops and prints the error message:

“””

program stopped due to: functional name unknown

STOP must stop!

“””



Could you provide me any guidance on how to overcome this? Is this an issue 
with the libxc version?



Kind regards,

Pedro Melo
___
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] Using SCAN functionals with QE 7.2

[Monteiro Campos de Melo, P.M. (Pedro) via users]

Hello,

I am trying to use the SCAN functional with QE 7.2 and libxc 5.2.3. I have 
found some older threads about what value to assign to input_dft, but all the 
following have failed so far:

“scan”
“r2scan”
“rvv10-scan”
“XC-000i-000i-000i-000i-263L-292L“
“XC-001i-004i-013i-vdw2”

The code stops and prints the error message:
“””
program stopped due to: functional name unknown
STOP must stop!
“””

Could you provide me any guidance on how to overcome this? Is this an issue 
with the libxc version?

Kind regards,
Pedro Melo
___
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