Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

[Hsin-Yu Ko]

Thanks, Paolo! I also submitted a quick patch to the Gitlab repo for your 
consideration.

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University


From: Paolo Giannozzi 
Sent: Monday, May 9, 2022 9:42 AM
To: users@lists.quantum-espresso.org 
Cc: Hsin-Yu Ko 
Subject: Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

On 09/05/2022 14:15, Hsin-Yu Ko wrote:

> Please try vdw_corr = 'mbd' instead, and I will check if the
> documentation in the development version has been fixed.

the documentation is still incomplete and lists 'mbd_vdw' and 'many-body
dispersion' as only possibilities, but the code had been meanwhile fixed
and it recognizes both now:

$ grep MBD q-e-dev/Modules/set_vdw_corr.f90
   CASE( 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' )

Paolo

>
> Thank you,
> Hsin-Yu
>
> --
> Hsin-Yu Ko
> Postdoctoral Research Fellow
> Department of Chemistry and Chemical Biology
> Cornell University
>
> 
> *From:* users  on behalf of
> Stoppelman, John P 
> *Sent:* Monday, May 9, 2022 7:38 AM
> *To:* users@lists.quantum-espresso.org 
> *Subject:* [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr):
> mbd_vdw.
>
> Hello,
>
> I downloaded and compiled Quantum Espresso 7.0 from
> https://www.quantum-espresso.org/download-page/
> <https://www.quantum-espresso.org/download-page/> and compiled using
> ‘./configure’ and ‘make all’. When I include the option:
>
> vdw_corr = 'mbd_vdw'
>
> in my input file for pw.x I get the warning:
>
>   Message from routine set_vdw_corr:
>
>   WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw
> correction used.
>
> Is there something I’m missing for compiling libmbd with Quantum
> Espresso? I see ‘make’ does create a directory in qe-7.0 called MBD
> which seems to contain the source code for libmbd. Is there any other
> step I need to take? My linux OS is RHEL 7.9 for reference.
>
> Thanks for any potential help,
>
> John Stoppelman
>
>
> ___
> 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 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] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

[Paolo Giannozzi]

On 09/05/2022 14:15, Hsin-Yu Ko wrote:

Please try vdw_corr = 'mbd' instead, and I will check if the 
documentation in the development version has been fixed.


the documentation is still incomplete and lists 'mbd_vdw' and 'many-body 
dispersion' as only possibilities, but the code had been meanwhile fixed 
and it recognizes both now:


$ grep MBD q-e-dev/Modules/set_vdw_corr.f90
  CASE( 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw' )

Paolo



Thank you,
Hsin-Yu

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University


*From:* users  on behalf of 
Stoppelman, John P 

*Sent:* Monday, May 9, 2022 7:38 AM
*To:* users@lists.quantum-espresso.org 
*Subject:* [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): 
mbd_vdw.


Hello,

I downloaded and compiled Quantum Espresso 7.0 from 
https://www.quantum-espresso.org/download-page/ 
 and compiled using 
‘./configure’ and ‘make all’. When I include the option:


vdw_corr = 'mbd_vdw'

in my input file for pw.x I get the warning:

  Message from routine set_vdw_corr:

  WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw 
correction used.


Is there something I’m missing for compiling libmbd with Quantum 
Espresso? I see ‘make’ does create a directory in qe-7.0 called MBD 
which seems to contain the source code for libmbd. Is there any other 
step I need to take? My linux OS is RHEL 7.9 for reference.


Thanks for any potential help,

John Stoppelman


___
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 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] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

[Stoppelman, John P]

Hello,
Yes, that seems to be the fix. Thank you for the help!
From,
John Stoppelman

From: users  On Behalf Of Hsin-Yu Ko
Sent: Monday, May 9, 2022 8:16 AM
To: users@lists.quantum-espresso.org
Subject: Re: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

Hi John,

Somehow the documentation is inconsistent with the source code. I did a quick 
search in `Modules/set_vdw_corr.f90` and found the following:
```
$ grep -n -C 3 MBD Modules/set_vdw_corr.f90
30-  CASE( 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' )
31- ts_vdw = .TRUE.
32-
33:  CASE( 'MBD', 'mbd', 'many-body-dispersion' )
34- ts_vdw = .TRUE.
35- mbd_vdw = .TRUE.
36-
```

Please try vdw_corr = 'mbd' instead, and I will check if the documentation in 
the development version has been fixed.

Thank you,
Hsin-Yu

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University


From: users 
mailto:users-boun...@lists.quantum-espresso.org>>
 on behalf of Stoppelman, John P 
mailto:jstoppelm...@gatech.edu>>
Sent: Monday, May 9, 2022 7:38 AM
To: users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> 
mailto:users@lists.quantum-espresso.org>>
Subject: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.


Hello,

I downloaded and compiled Quantum Espresso 7.0 from 
https://www.quantum-espresso.org/download-page/ and compiled using 
'./configure' and 'make all'. When I include the option:



vdw_corr = 'mbd_vdw'



in my input file for pw.x I get the warning:



 Message from routine set_vdw_corr:

 WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw correction 
used.



Is there something I'm missing for compiling libmbd with Quantum Espresso? I 
see 'make' does create a directory in qe-7.0 called MBD which seems to contain 
the source code for libmbd. Is there any other step I need to take? My linux OS 
is RHEL 7.9 for reference.

Thanks for any potential help,

John Stoppelman


___
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] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.

[Hsin-Yu Ko]

Hi John,

Somehow the documentation is inconsistent with the source code. I did a quick 
search in `Modules/set_vdw_corr.f90` and found the following:
```
$ grep -n -C 3 MBD Modules/set_vdw_corr.f90
30-  CASE( 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler' )
31- ts_vdw = .TRUE.
32-
33:  CASE( 'MBD', 'mbd', 'many-body-dispersion' )
34- ts_vdw = .TRUE.
35- mbd_vdw = .TRUE.
36-
```

Please try vdw_corr = 'mbd' instead, and I will check if the documentation in 
the development version has been fixed.

Thank you,
Hsin-Yu

--
Hsin-Yu Ko
Postdoctoral Research Fellow
Department of Chemistry and Chemical Biology
Cornell University


From: users  on behalf of Stoppelman, 
John P 
Sent: Monday, May 9, 2022 7:38 AM
To: users@lists.quantum-espresso.org 
Subject: [QE-users] PWSCF v.7.0 unknown vdw correction (vdw_corr): mbd_vdw.


Hello,

I downloaded and compiled Quantum Espresso 7.0 from 
https://www.quantum-espresso.org/download-page/ and compiled using 
‘./configure’ and ‘make all’. When I include the option:



vdw_corr = 'mbd_vdw'



in my input file for pw.x I get the warning:



 Message from routine set_vdw_corr:

 WARNING: unknown vdw correction (vdw_corr): mbd_vdw. No vdw correction 
used.



Is there something I’m missing for compiling libmbd with Quantum Espresso? I 
see ‘make’ does create a directory in qe-7.0 called MBD which seems to contain 
the source code for libmbd. Is there any other step I need to take? My linux OS 
is RHEL 7.9 for reference.

Thanks for any potential help,

John Stoppelman


___
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