[QE-users] Ph.x with grimme D3

2022-02-22 Thread Lorenzo Mariano 
Dear QE users, 

I am running phonons calculations using QE 6.4. When I use PBE+D3, everything 
converges without any warning or error message even if phq_readin.f90 is 
supposed to complain because of the use of grimme-D3 correction. Am I computing 
phonons with PBE-D3 or not? 

Best regards, 

L. Mariano, 
Simap laboratory 
Grenoble (France) 
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Re: [QE-users] Ph.x with grimme D3

2022-02-22 Thread Dr. K. C. Bhamu 
If you check the output file or error file, you will see a message that
grimme-D3 correction is not implemented in ph.x.

I use grimme-D2 correction.


Regards
Bhamu

On Tue, Feb 22, 2022, 5:38 PM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:

> Dear QE users,
>
> I am running phonons calculations using QE 6.4. When I use PBE+D3,
> everything converges without any warning or error message even if
> phq_readin.f90 is supposed to complain because of the use of grimme-D3
> correction. Am I computing phonons with PBE-D3 or not?
>
> Best regards,
>
> L. Mariano,
> Simap laboratory
> Grenoble (France)
> ___
> 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
___
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] ghost like bands ?

2022-02-22 Thread Giuseppe Mattioli 


Dear Kazume


I think these 'ghost like bands' at 2 eV are irrelevant states
and should not appear in the band structure.
Or am I wrong?


Maybe a stupid question. Are they f-like states of Pr, not present as  
valence states in the Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotential?

HTH
Giuseppe

Quoting Kazume NISHIDATE :


Dear all,

I have been checking the SSSP pseudopotentials by applying these to my
system (Ba2PrBiO6), but I encountered something strange result when I
calculate its band structure.

I attached the band structure plot along the gamma to X points.

I can obtain the left hand side plot when I use the 'legacy'
pseudopotentials.

 Ba 137.327 Ba.pbe-spn-kjpaw_psl.1.0.0.UPF
 Pr 140.90765 Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF
 Bi 208.9804 Bi.pbe-dn-kjpaw_psl.1.0.0.UPF
 O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF

These are taken from the 'Ready-to-use PP tables'.
http://pseudopotentials.quantum-espresso.org/legacy_tables

Where the Fermi level was set to zero eV. We can see the two Bi
states at 2 eV. The same band structure plot can be obtained by using
the another DFT code (VASP) and I think it is a reliable one.

However, if I switch the Pr pseudopotential to the SSSP one
(Pr.GGA-PBE-paw-v1.0.UPF) suddenly ghost like states appear at the 2
eV (right hand side plot).

I know that there are also the SSSP version for Bi and O but these do
not alter the band structure plot (all these resulted in the left hand
side plot).

I think these 'ghost like bands' at 2 eV are irrelevant states
and should not appear in the band structure.
Or am I wrong?


Any information regarding the above points would be greatly
appreciated.






敬具
Best regards

---
西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/




GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

___
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Re: [QE-users] Ph.x with grimme D3

2022-02-22 Thread Lorenzo Mariano 
In the ph.x output file there are no indications that something went wrong. And 
the error/output file generated by the cluster system that I use is ok, no 
messages about the use of Grimme-D3.  

Regards,

Lorenzo
- Mail original -
De: "Dr. K. C. Bhamu" 
À: "Antonio Lorenzo Mariano" , 
"Quantum ESPRESSO users Forum" 
Envoyé: Mardi 22 Février 2022 09:49:18
Objet: Re: [QE-users] Ph.x with grimme D3

If you check the output file or error file, you will see a message that
grimme-D3 correction is not implemented in ph.x.

I use grimme-D2 correction.


Regards
Bhamu

On Tue, Feb 22, 2022, 5:38 PM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:

> Dear QE users,
>
> I am running phonons calculations using QE 6.4. When I use PBE+D3,
> everything converges without any warning or error message even if
> phq_readin.f90 is supposed to complain because of the use of grimme-D3
> correction. Am I computing phonons with PBE-D3 or not?
>
> Best regards,
>
> L. Mariano,
> Simap laboratory
> Grenoble (France)
> ___
> 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
___
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] ghost like bands ?

2022-02-22 Thread Kazume NISHIDATE 
Dear Giuseppe,

Thank you for your reply.

I'll check the PDOS to see its components and post the result
(and the input file for the scf) in the next email.

敬具
Best regards

---
西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

2022年2月22日 17:51 +0900、Giuseppe Mattioli  のメール:
>
> Dear Kazume
>
> > I think these 'ghost like bands' at 2 eV are irrelevant states
> > and should not appear in the band structure.
> > Or am I wrong?
>
> Maybe a stupid question. Are they f-like states of Pr, not present as
> valence states in the Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotential?
> HTH
> Giuseppe
>
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Re: [QE-users] Ph.x with grimme D3

2022-02-22 Thread Paolo Giannozzi 
On Tue, Feb 22, 2022 at 9:38 AM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:

I am running phonons calculations using QE 6.4. When I use PBE+D3,
> everything converges without any warning or error message even if
> phq_readin.f90 is supposed to complain because of the use of grimme-D3
> correction. Am I computing phonons with PBE-D3 or not?
>

no, for two reasons:
- your scf calculation was not done with DFT-D3, and
- it is not implemented anyway.

Demostration:

$ grep -A1 dftd3 qe-6.4/PHonon/PH/*f90
[...]
qe-6.4/PHonon/PH/phq_readin.f90:  IF (ldftd3) CALL errore('phq_readin',&
qe-6.4/PHonon/PH/phq_readin.f90- 'The phonon code with Grimme''s DFT-D3
is not yet available',1)

Paolo


> Best regards,
>
> L. Mariano,
> Simap laboratory
> Grenoble (France)
> ___
> 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
Phone +39-0432-558216, fax +39-0432-558222
___
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Re: [QE-users] ghost like bands ?

2022-02-22 Thread Giuseppe Mattioli 


You may also look into the pseudopotential file and see if it contains  
an l=3 channel among valence electrons. If I'm reading everything  
correctly, Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF does not contain f electrons



  
Generated using "atomic" code by A. Dal Corso  v.6.2.2
Author: ADC
Generation date:  4May2018
Pseudopotential type: PAW
Element: Pr
Functional:  SLA  PW   PBX  PBC
Suggested minimum cutoff for wavefunctions:  41. Ry
Suggested minimum cutoff for charge density: 309. Ry
The Pseudo was generated with a Scalar-Relativistic Calculation
Local Potential by smoothing AE potential with Bessel fncs,  
cutoff radius:   2.

Pseudopotential contains additional information for GIPAW reconstruction.
Valence configuration:
nl pn  l   occ   RcutRcut US   E pseu
5S  1  0  2.00  1.300  1.600-3.142979
6S  2  0  1.50  1.300  1.600-0.304450
5P  2  1  6.00  1.400  1.800-1.805127
6P  3  1  0.50  1.400  1.800-0.119192
5D  3  2  1.00  1.100  1.700-0.255308
Generation configuration:
5S  1  0  2.00  1.300  1.600-3.143013
6S  2  0  1.50  1.300  1.600-0.304456
5P  2  1  6.00  1.400  1.800-1.805149
6P  3  1  0.50  1.400  1.800-0.119194
5D  3  2  1.00  1.100  1.700-0.255322
5D  3  2  0.00  1.100  1.700 2.00
Pseudization used: troullier-martins

unlike Pr.GGA-PBE-paw-v1.0.UPF that seems to have the f shell in valence

   l_max="3" <-- I cannot read the atompaw input, but  
this should be enough...

 l_max_rho="6"
 mesh_size="   1103"
 number_of_wfc=" 8"
 number_of_proj=" 8"
/>

HTH
Giuseppe


Quoting Kazume NISHIDATE :


Dear Giuseppe,

Thank you for your reply.

I'll check the PDOS to see its components and post the result
(and the input file for the scf) in the next email.

敬具
Best regards

---
西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishid...@gmail.com, nisid...@iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/

2022年2月22日 17:51 +0900、Giuseppe Mattioli  のメール:


Dear Kazume

> I think these 'ghost like bands' at 2 eV are irrelevant states
> and should not appear in the band structure.
> Or am I wrong?

Maybe a stupid question. Are they f-like states of Pr, not present as
valence states in the Pr.pbe-spdn-kjpaw_psl.1.0.0.UPF pseudopotential?
HTH
Giuseppe





GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: 

___
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] Ph.x with grimme D3

2022-02-22 Thread Lorenzo Mariano 
Dear Paolo,

thanks for the replay. I verified and in QE 7.0 the error is printed correctly 
and the calculation stops. This is not the case for the 6.4.1 version (just a 
warning for the other users).

Best regards,

Lorenzo 

- Mail original -
De: "Paolo Giannozzi" 
À: "Antonio Lorenzo Mariano" , 
"Quantum ESPRESSO users Forum" 
Envoyé: Mardi 22 Février 2022 13:15:37
Objet: Re: [QE-users] Ph.x with grimme D3

On Tue, Feb 22, 2022 at 9:38 AM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:

I am running phonons calculations using QE 6.4. When I use PBE+D3,
> everything converges without any warning or error message even if
> phq_readin.f90 is supposed to complain because of the use of grimme-D3
> correction. Am I computing phonons with PBE-D3 or not?
>

no, for two reasons:
- your scf calculation was not done with DFT-D3, and
- it is not implemented anyway.

Demostration:

$ grep -A1 dftd3 qe-6.4/PHonon/PH/*f90
[...]
qe-6.4/PHonon/PH/phq_readin.f90:  IF (ldftd3) CALL errore('phq_readin',&
qe-6.4/PHonon/PH/phq_readin.f90- 'The phonon code with Grimme''s DFT-D3
is not yet available',1)

Paolo


> Best regards,
>
> L. Mariano,
> Simap laboratory
> Grenoble (France)
> ___
> 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
Phone +39-0432-558216, fax +39-0432-558222
___
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] Ph.x with grimme D3

2022-02-22 Thread Paolo Giannozzi 
The error check is there also for v.6.4.1. What might have happened is that
the flag "ldftd3" was not written to the data file, though

Paolo

On Tue, Feb 22, 2022 at 6:52 PM Lorenzo Mariano <
antonio-lorenzo.mari...@grenoble-inp.fr> wrote:

> Dear Paolo,
>
> thanks for the replay. I verified and in QE 7.0 the error is printed
> correctly and the calculation stops. This is not the case for the 6.4.1
> version (just a warning for the other users).
>
> Best regards,
>
> Lorenzo
>
> - Mail original -
> De: "Paolo Giannozzi" 
> À: "Antonio Lorenzo Mariano" ,
> "Quantum ESPRESSO users Forum" 
> Envoyé: Mardi 22 Février 2022 13:15:37
> Objet: Re: [QE-users] Ph.x with grimme D3
>
> On Tue, Feb 22, 2022 at 9:38 AM Lorenzo Mariano <
> antonio-lorenzo.mari...@grenoble-inp.fr> wrote:
>
> I am running phonons calculations using QE 6.4. When I use PBE+D3,
> > everything converges without any warning or error message even if
> > phq_readin.f90 is supposed to complain because of the use of grimme-D3
> > correction. Am I computing phonons with PBE-D3 or not?
> >
>
> no, for two reasons:
> - your scf calculation was not done with DFT-D3, and
> - it is not implemented anyway.
>
> Demostration:
>
> $ grep -A1 dftd3 qe-6.4/PHonon/PH/*f90
> [...]
> qe-6.4/PHonon/PH/phq_readin.f90:  IF (ldftd3) CALL errore('phq_readin',&
> qe-6.4/PHonon/PH/phq_readin.f90- 'The phonon code with Grimme''s DFT-D3
> is not yet available',1)
>
> Paolo
>
>
> > Best regards,
> >
> > L. Mariano,
> > Simap laboratory
> > Grenoble (France)
> > ___
> > 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
> Phone +39-0432-558216, fax +39-0432-558222
>


-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
___
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users@lists.quantum-espresso.org
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