Re: [QE-users] Phonon calculation does not converge

2024-01-29 Thread Paolo Giannozzi 

On 1/29/24 11:26, Chirantan Pramanik wrote:


'Error in routine phq_readin (1): Wrong nmix_ph'

there is no such error anywhere in the phonon code

Paolo
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Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
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Re: [QE-users] Phonon calculation does not converge

2024-01-29 Thread Chirantan Pramanik 

Hello Lorenzo Paulatto and Nicola Marzari,

I performed relax and scf both with the prescribed cutoff as discussed in the 
previous mail and now I am running phonon. I am trying to increase the 
'nmix_ph' to 16 as I have more memory available in the server, but the error 
says, 'Error in routine phq_readin (1): Wrong nmix_ph'.  I checked online where 
'https://lists.quantum-espresso.org/pipermail/users/2015-October/033664.html' 
Prof. Paolo Giannozzi said to keep it below 5, but in 2015. So what is going 
on?  Please help, I never included nmix_ph before, but using more memory and 
speeding up the phonon calculation will help me a lot.

Regards,
Chirantan

From: users  on behalf of Lorenzo 
Paulatto 
Sent: Tuesday, January 23, 2024 10:02 AM
To: users@lists.quantum-espresso.org 
Subject: Re: [QE-users] Phonon calculation does not converge


The calculation is not only not converging, it is actually diverging. Changing 
alpha_mix and increasing nmix_ph can help, but it may also indicate something 
wrong with the calculation. I.e. a metal treated as semiconductor, or a ghost 
in the pseudopotential (which may be likely if you use norm-conservig cutoff 
with an ultrasoft dataset)

hth


On 1/23/24 08:47, Chirantan Pramanik wrote:
Hello All,

I was running Phonon for a few systems of carbonate minerals for a long time. 
Recently I used SSSP pseudopotential for PBE and faced a problem like the one 
pasted below. Optimization and SCF calculations are properly done. But phonon 
calculation is not converging. Please help. I think changing alpha_mix can be 
useful, but for my stable and optimized system, it should converge easily.

section from ph.x output:

  iter #  97 total cpu time :  1799.1 secs   av.it.:  84.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E+08

  iter #  98 total cpu time :  1822.7 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.870E+10

  iter #  99 total cpu time :  1846.5 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E+10

  iter # 100 total cpu time :  1869.3 secs   av.it.:  88.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.897E+09

 End of self-consistent calculation

 No convergence has been achieved


Please help in this regard.

Thanks and Regards,
Chirantan

Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel



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phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
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Re: [QE-users] Phonon calculation does not converge

2024-01-23 Thread Chirantan Pramanik 
I am using SSSP Precision (version 1.3.0). Thank you for the details, I was 
using cutoff_wfc= 60 but the table says 75 Ry for O which is the highest among 
all the atoms in my system. I am rerunning the relax calculations.
I chose 60 for O checking the corresponding convergence tests for 
O.pbe-n-kjpaw_psl.0.3.1.UPF but now I notice that the O pseudopotential file is 
O.pbe-n-kjpaw_psl.0.1.UPF (which seems not tested in the link: 
https://www.materialscloud.org/discover/sssp/plot/precision/O). Are they the 
same?

Also, SSSP precision pseudopotential files are different types across the 
elements. For example, O and C are paw, Ca is ussp. I was curious about the 
combinations for any material as I was using BURAI previously which would 
notify if the types of pseudopotentials are different.

Thanks,
Chirantan Pramanik


From: users  on behalf of Nicola 
Marzari via users 
Sent: Tuesday, January 23, 2024 10:09 AM
To: Quantum ESPRESSO users Forum 
Subject: Re: [QE-users] Phonon calculation does not converge


Out of curiosity, wouldn’t a low cutoff (not that one should use it) miss a 
ghost state (that is very localized)?

In passing, sssp pseudos are tested re not having ghosts, and have default 
suggested cutoffs. Just make sure you use the latest version 1.3

Nicola

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

On 23 Jan 2024, at 09:02, Lorenzo Paulatto  wrote:



The calculation is not only not converging, it is actually diverging. Changing 
alpha_mix and increasing nmix_ph can help, but it may also indicate something 
wrong with the calculation. I.e. a metal treated as semiconductor, or a ghost 
in the pseudopotential (which may be likely if you use norm-conservig cutoff 
with an ultrasoft dataset)

hth


On 1/23/24 08:47, Chirantan Pramanik wrote:
Hello All,

I was running Phonon for a few systems of carbonate minerals for a long time. 
Recently I used SSSP pseudopotential for PBE and faced a problem like the one 
pasted below. Optimization and SCF calculations are properly done. But phonon 
calculation is not converging. Please help. I think changing alpha_mix can be 
useful, but for my stable and optimized system, it should converge easily.

section from ph.x output:

  iter #  97 total cpu time :  1799.1 secs   av.it.:  84.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E+08

  iter #  98 total cpu time :  1822.7 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.870E+10

  iter #  99 total cpu time :  1846.5 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E+10

  iter # 100 total cpu time :  1869.3 secs   av.it.:  88.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.897E+09

 End of self-consistent calculation

 No convergence has been achieved


Please help in this regard.

Thanks and Regards,
Chirantan

Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel



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IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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Re: [QE-users] Phonon calculation does not converge

2024-01-23 Thread Nicola Marzari via users 

Out of curiosity, wouldn’t a low cutoff (not that one should use it) miss a 
ghost state (that is very localized)?

In passing, sssp pseudos are tested re not having ghosts, and have default 
suggested cutoffs. Just make sure you use the latest version 1.3

Nicola

Sent from a tiny keyboard... Contact info:
http://theossrv1.epfl.ch/Main/Contact

On 23 Jan 2024, at 09:02, Lorenzo Paulatto  wrote:



The calculation is not only not converging, it is actually diverging. Changing 
alpha_mix and increasing nmix_ph can help, but it may also indicate something 
wrong with the calculation. I.e. a metal treated as semiconductor, or a ghost 
in the pseudopotential (which may be likely if you use norm-conservig cutoff 
with an ultrasoft dataset)

hth


On 1/23/24 08:47, Chirantan Pramanik wrote:
Hello All,

I was running Phonon for a few systems of carbonate minerals for a long time. 
Recently I used SSSP pseudopotential for PBE and faced a problem like the one 
pasted below. Optimization and SCF calculations are properly done. But phonon 
calculation is not converging. Please help. I think changing alpha_mix can be 
useful, but for my stable and optimized system, it should converge easily.

section from ph.x output:

  iter #  97 total cpu time :  1799.1 secs   av.it.:  84.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E+08

  iter #  98 total cpu time :  1822.7 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.870E+10

  iter #  99 total cpu time :  1846.5 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E+10

  iter # 100 total cpu time :  1869.3 secs   av.it.:  88.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.897E+09

 End of self-consistent calculation

 No convergence has been achieved


Please help in this regard.

Thanks and Regards,
Chirantan

Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel



___
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
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and economic cooperation amongst peoples
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(www.max-centre.eu)
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users@lists.quantum-espresso.org
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--
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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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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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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Re: [QE-users] Phonon calculation does not converge

2024-01-23 Thread Lorenzo Paulatto 
The calculation is not only not converging, it is actually diverging. 
Changing alpha_mix and increasing nmix_ph can help, but it may also 
indicate something wrong with the calculation. I.e. a metal treated as 
semiconductor, or a ghost in the pseudopotential (which may be likely if 
you use norm-conservig cutoff with an ultrasoft dataset)


hth


On 1/23/24 08:47, Chirantan Pramanik wrote:

Hello All,

I was running Phonon for a few systems of carbonate minerals for a 
long time. Recently I used SSSP pseudopotential for PBE and faced a 
problem like the one pasted below. Optimization and SCF calculations 
are properly done. But phonon calculation is not converging. Please 
help. I think changing alpha_mix can be useful, but for my stable and 
optimized system, it should converge easily.


section from ph.x output:

 iter #  97 total cpu time :  1799.1 secs   av.it.:  84.0
    thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E+08

    iter #  98 total cpu time :  1822.7 secs   av.it.:  92.0
    thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.870E+10

    iter #  99 total cpu time :  1846.5 secs   av.it.:  92.0
    thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E+10

    iter # 100 total cpu time :  1869.3 secs   av.it.:  88.0
    thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.897E+09

   End of self-consistent calculation

   No convergence has been achieved


Please help in this regard.

Thanks and Regards,
Chirantan

Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel

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Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05___
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[QE-users] Phonon calculation does not converge

2024-01-22 Thread Chirantan Pramanik 
Hello All,

I was running Phonon for a few systems of carbonate minerals for a long time. 
Recently I used SSSP pseudopotential for PBE and faced a problem like the one 
pasted below. Optimization and SCF calculations are properly done. But phonon 
calculation is not converging. Please help. I think changing alpha_mix can be 
useful, but for my stable and optimized system, it should converge easily.

section from ph.x output:

  iter #  97 total cpu time :  1799.1 secs   av.it.:  84.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  1.595E+08

  iter #  98 total cpu time :  1822.7 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  3.870E+10

  iter #  99 total cpu time :  1846.5 secs   av.it.:  92.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  4.585E+10

  iter # 100 total cpu time :  1869.3 secs   av.it.:  88.0
  thresh= 1.000E-02 alpha_mix =  0.700 |ddv_scf|^2 =  5.897E+09

 End of self-consistent calculation

 No convergence has been achieved


Please help in this regard.

Thanks and Regards,
Chirantan

Chirantan Pramanik
Postdoctoral Researcher
Dept. of Earth and Planetary Sciences
Weizmann Institute of Science
Rehovot, Israel
___
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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,
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