[QE-users] root not converged

2024-03-21 Thread Karkee, Rijan via users 

Hi all,

I am doing phonon calculation from PBE. When I did the same calculation for  
same structure using LDA,(for Raman), I did not get error.
I am using same structure as in LDA and vc-relaxed using PBE functional before 
ph.x calculation. I ran into following error. Can you please tell me how may I 
fix this issue?



Phonon calculations

 tr2_ph=1.0d-18,
 prefix='scf',
 trans=.true.,
 epsil=.true.
 outdir='./',
 fildyn='HfTe.dynG',
 alpha_mix=0.2,
 nmix_ph=8
 max_seconds=169200,
/
0 0 0


Output:
...
  Mode symmetry, D_2h (mmm)  point group:


 Electric field:
 Dielectric constant
 Born effective charges as d Force / d E


 Atomic displacements:
 There are   36 irreducible representations

 Representation 1  1 modes -  To be done

 Representation 2  1 modes -  To be done

 Representation 3  1 modes -  To be done

 Representation 4  1 modes -  To be done

 Representation 5  1 modes -  To be done

 Representation 6  1 modes -  To be done

 Representation 7  1 modes -  To be done

 Representation 8  1 modes -  To be done

 Representation 9  1 modes -  To be done

 Representation10  1 modes -  To be done

 Representation11  1 modes -  To be done

 Representation12  1 modes -  To be done

 Representation13  1 modes -  To be done

 Representation14  1 modes -  To be done

 Representation15  1 modes -  To be done

 Representation16  1 modes -  To be done

 Representation17  1 modes -  To be done

 Representation18  1 modes -  To be done

 Representation19  1 modes -  To be done

 Representation20  1 modes -  To be done

 Representation21  1 modes -  To be done

 Representation22  1 modes -  To be done

 Representation23  1 modes -  To be done

 Representation24  1 modes -  To be done

 Representation25  1 modes -  To be done

 Representation26  1 modes -  To be done

 Representation27  1 modes -  To be done

 Representation28  1 modes -  To be done

 Representation29  1 modes -  To be done

 Representation30  1 modes -  To be done

 Representation31  1 modes -  To be done

 Representation32  1 modes -  To be done

 Representation33  1 modes -  To be done

 Representation34  1 modes -  To be done

 Representation35  1 modes -  To be done

 Representation36  1 modes -  To be done



 Alpha used in Ewald sum =   2.7000

 Calculating the D2 contribution to the dynamical matrix.
 D2 energy =   -0.36446252 Ry
 Done.


 negative rho (up, down):  4.149E+01 0.000E+00
 PHONON   :  1.84s CPU  3.45s WALL


 Electric Fields Calculation
 ik   1 ibnd   0 linter: root not converged  1.369E-09
 ik   1 ibnd   0 linter: root not converged  3.584E-09
 ik   1 ibnd   0 linter: root not converged  5.585E-08
 ik   2 ibnd   0 linter: root not converged  6.622E-06
 ik   2 ibnd   0 linter: root not converged  5.995E-07
 ik   2 ibnd   0 linter: root not converged  1.544E-09
 kpoint   1 sternheimer_kernel: root not converged, thresh <  1.939E-01
 kpoint   1 sternheimer_kernel: root not converged, thresh <  2.220E+05
 kpoint   1 sternheimer_kernel: root not converged, thresh <  1.632E+04
 kpoint   2 sternheimer_kernel: root not converged, thresh <  2.342E-02
 kpoint   2 sternheimer_kernel: root not converged, thresh <  2.292E-02
 kpoint   2 sternheimer_kernel: root not converged, thresh <  4.784E-02

  iter #   1 total cpu time :   329.7 secs   av.it.:  84.4
  thresh= 1.000E-02 alpha_mix =  0.200 |ddv_scf|^2 =  2.061E+08
 kpoint   1 sternheimer_kernel: root not converged, thresh <  1.693E+01
 kpoint   1 sternheimer_kernel: root not converged, thresh <  8.705E-02
 kpoint   1 sternheimer_kernel: root not converged, thresh <  3.895E-02
 kpoint   2 sternheimer_kernel: root not converged, thresh <  4.464E+00
 kpoint   2 sternheimer_kernel: root not converged, thresh <  1.810E-02
 kpoint   2 sternheimer_kernel: root not converged, thresh <  5.679E-02

  iter #   2 total cpu time :   521.5 secs   av.it.: 131.6
  thresh= 1.000E-02 alpha_mix =  0.200 |ddv_scf|^2 =  9.782E+11
 kpoint   1 sternheimer_kernel: root not converged, thresh <  1.080E-02
 kpoint   1 sternheimer_kernel: root not converged, thresh <  3.289E-01
 kpoint   1 sternheimer_kernel: root not converged, thresh <  7.416E-02
 kpoint   2 sternheimer_kernel: root not converged, thresh <  2.257E+00
 kpoint   2 sternheimer_kernel: root not converged, thresh <  1.317E+00
 kpoint   2 sternheimer_kernel: root not converged, thresh <  6.859E-01


Thanks

Best
Rijan
LANL

[QE-users] Norm-conserving pseudopotential for In with 3 electrons in valence

2024-03-21 Thread Wilber Muriel 
I have no experience generating psudopotentials, I would like to know if anyone 
has generated a NCPP for In with 3 valence electrons. If so, could you provide 
it or explain me how to generate it?



Wilver M.
PhD Student in Physics
University Of Chile

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Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF

2024-03-21 Thread Wilber Muriel 
Thank you for your answer, you can try to perform some tests and the results 
are as expected.


De: users  en nombre de Lorenzo 
Paulatto 
Enviado: lunes, 4 de marzo de 2024 2:35 a. m.
Para: users@lists.quantum-espresso.org 
Asunto: Re: [QE-users] Ayuda con calulos de ZPL, usando DeltaSCF



On 3/4/24 06:20, Wilber Muriel wrote:
"occupations='from_input' " and "occupations='from_input' " and 
"occupations='from_input' ".


Well, you only need to set it once. However, note that this option is only 
supposed to be used with a single k-point. I do not think it works with more 
than one 9apart from being very cumbersome to use)


OCCUPATIONS
1.0 1.0 . 0.0 0.0. spin up
1.0 1.0 . 0.0 0.0. spin down


I would like to know: By specifying the two options mentioned above, the order 
of the orbitals remains unchanged during the whole optimization process?


No, the orbitals do what they want with the aim to minimize the total energy, 
and the fact that the eigenvalues are sorted in increasing order of energy.


Is it necessary to use some specific diaginalization algorithm?

Is it necessary to specify any other option?


Not that I know, I'm also note sure it will work the way you are trying to do. 
I recommend you try to reproduce some simple literature case first.

cheers


If any user can provide me with a tutorial, I would be very grateful.

Thank you for your attention


Wilver M.
PhD Student in Physics
University Of Chile



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Re: [QE-users] Phonon calculations with different parallelization

2024-03-21 Thread Paolo Giannozzi 

On 3/21/24 11:03, Chirantan Pramanik wrote:


The phonon frequencies are not the same


basically, they are. The differences are small (a few cm-1 at most) and 
mostly affect low-lying frequencies. Self-consistency is not very tight 
(1E-14) and may already explain the observed differences.


Paolo


Regards,
Chirantan


*From:* Paolo Giannozzi 
*Sent:* Thursday, March 21, 2024 11:34 AM
*To:* Quantum ESPRESSO users Forum ; 
Chirantan Pramanik 
*Subject:* Re: [QE-users] Phonon calculations with different 
parallelization

On 3/21/24 03:45, Chirantan Pramanik wrote:


My Phonon calculations provide different frequency values for different 
parallelization on the cluster especially for the total number of 
processors used. Is itpossible or I am doing something very wrong? As 
vibrational frequency is gauge invariat how it can be possible?


Thanks,
Chirantan


It is not possible, with one exception: zero-frequency acoustic modes
that have non-zero frequencies; these can vary a lot, but they are
anyway set to zero by imposing the acoustic sum rule.

It might be a bug, but it is hard to say more without knowing what you
exactly computed on which code version

Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216


--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] Phonon calculations with different parallelization

2024-03-21 Thread Paolo Giannozzi 

On 3/21/24 03:45, Chirantan Pramanik wrote:


My Phonon calculations provide different frequency values for different 
parallelization on the cluster especially for the total number of 
processors used. Is itpossible or I am doing something very wrong? As 
vibrational frequency is gauge invariat how it can be possible?


Thanks,
Chirantan


It is not possible, with one exception: zero-frequency acoustic modes 
that have non-zero frequencies; these can vary a lot, but they are 
anyway set to zero by imposing the acoustic sum rule.


It might be a bug, but it is hard to say more without knowing what you 
exactly computed on which code version


Paolo
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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people and expresses its concerns about the devastating
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