Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...

[Paolo Giannozzi]

If you keep the c axis and the Bravais lattice fixed, you do not need to 
perform variable-cell structural optimization: just do a few 
calculations with (slightly) different in-plane lattice parameter(s).


In any event, please provide the test that doesn't work: I want to get 
rid of the "not enough space" error, am quite close to it, and may need 
a test


Paolo

--
Paolo Giannozzi, DMIF, Univ. Udine, Italy
*** AVAILABLE POST-DOC POSITION:
*** https://physicslab.uniud.it/persone/paolo-giannozzi/advert

On 12/14/23 16:30, Dr. Pabitra Mandal wrote:


Non si ricevono spesso messaggi di posta elettronica da 
pabitram.so...@wbnsou.ac.in. Informazioni sul perché è importante 




Dear Pietro,
I am sorry. By mistake I said that my material is  two dimensional. 
Rather it has a layered structure. There will be relaxation along 
z-direction also in the thin layer of the atoms. However to have a 
layered structure, c-axis is set to be large and made fixed by

cell_dofree = 'ibrav + c'
What would be the solution in that case? Please help.
With regards,
pabitra



On Thu, Dec 14, 2023 at 8:41 PM Pietro Davide Delugas > wrote:



Hello
This happens when the volume of the cell changes too much during the
relaxation.

The best route would be to input the values of the in-plane lattice
constant as close to real ones as possible, being this a 2D
material, to avoid any relaxation along the z direction.  This can
be done by adding the
cell_dofree='2dxy'
in the  namelist
hope this helps
best regards
Pietro

*Fvalues ofrom:* users mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr.
Pabitra Mandal mailto:pabitram.so...@wbnsou.ac.in>>
*Sent:* Thursday, December 14, 2023 15:30
*To:* Quantum ESPRESSO users Forum mailto:users@lists.quantum-espresso.org>>
*Subject:* [QE-users] Error in routine scale_h (1): Not enough space
allocated for radial FFT...
Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon
atoms. The program ran and stopped after giving an error message
following:


      Error in routine scale_h (1):
      Not enough space allocated for radial FFT: try restarting with
a larger cell_factor.
  

      stopping ...

I did not have 'cell_factor' in the input file. I restarted vc_relax
with lattice parameter larger than the expected actual cell. But I
got the same error again.

Please help...


*From:* users mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr.
Pabitra Mandal mailto:pabitram.so...@wbnsou.ac.in>>
*Sent:* Thursday, December 14, 2023 15:30
*To:* Quantum ESPRESSO users Forum mailto:users@lists.quantum-espresso.org>>
*Subject:* [QE-users] Error in routine scale_h (1): Not enough space
allocated for radial FFT...
Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon
atoms. The program ran and stopped after giving an error message
following:


      Error in routine scale_h (1):
      Not enough space allocated for radial FFT: try restarting with
a larger cell_factor.
  

      stopping ...

I did not have 'cell_factor' in the input file. I restarted vc_relax
with lattice parameter larger than the expected actual cell. But I
got the same error again.

Please help...
___
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)
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___
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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,
and economic cooperation amongst peoples
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The 

Re: [QE-users] Error in routine scale_h (1): Not enough space allocated for radial FFT...

[Dr. Pabitra Mandal]

Dear Pietro,
I am sorry. By mistake I said that my material is  two dimensional. Rather
it has a layered structure. There will be relaxation along z-direction also
in the thin layer of the atoms. However to have a layered structure, c-axis
is set to be large and made fixed by
cell_dofree = 'ibrav + c'
What would be the solution in that case? Please help.
With regards,
pabitra



On Thu, Dec 14, 2023 at 8:41 PM Pietro Davide Delugas 
wrote:

>
> Hello
> This happens when the volume of the cell changes too much during the
> relaxation.
>
> The best route would be to input the values of the in-plane lattice
> constant as close to real ones as possible, being this a 2D material, to
> avoid any relaxation along the z direction.  This can be done by adding the
> cell_dofree='2dxy'
> in the  namelist
> hope this helps
> best regards
> Pietro
> --
> *Fvalues ofrom:* users  on
> behalf of Dr. Pabitra Mandal 
> *Sent:* Thursday, December 14, 2023 15:30
> *To:* Quantum ESPRESSO users Forum 
> *Subject:* [QE-users] Error in routine scale_h (1): Not enough space
> allocated for radial FFT...
>
> Dear All,
> I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The
> program ran and stopped after giving an error message following:
>
> 
>  Error in routine scale_h (1):
>  Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>  
>
>  stopping ...
>
> I did not have 'cell_factor' in the input file. I restarted vc_relax with
> lattice parameter larger than the expected actual cell. But I got the same
> error again.
>
> Please help...
>
> --
> *From:* users  on behalf of Dr.
> Pabitra Mandal 
> *Sent:* Thursday, December 14, 2023 15:30
> *To:* Quantum ESPRESSO users Forum 
> *Subject:* [QE-users] Error in routine scale_h (1): Not enough space
> allocated for radial FFT...
>
> Dear All,
> I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The
> program ran and stopped after giving an error message following:
>
> 
>  Error in routine scale_h (1):
>  Not enough space allocated for radial FFT: try restarting with a
> larger cell_factor.
>  
>
>  stopping ...
>
> I did not have 'cell_factor' in the input file. I restarted vc_relax with
> lattice parameter larger than the expected actual cell. But I got the same
> error again.
>
> Please help...
> ___
> 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
>
___
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] Error in routine scale_h (1): Not enough space allocated for radial FFT...

[Pietro Davide Delugas]

Hello
This happens when the volume of the cell changes too much during the relaxation.

The best route would be to input the values of the in-plane lattice constant as 
close to real ones as possible, being this a 2D material, to avoid any 
relaxation along the z direction.  This can be done by adding the
cell_dofree='2dxy'
in the  namelist
hope this helps
best regards
Pietro

Fvalues ofrom: users  on behalf of 
Dr. Pabitra Mandal 
Sent: Thursday, December 14, 2023 15:30
To: Quantum ESPRESSO users Forum 
Subject: [QE-users] Error in routine scale_h (1): Not enough space allocated 
for radial FFT...

Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The 
program ran and stopped after giving an error message following:


 Error in routine scale_h (1):
 Not enough space allocated for radial FFT: try restarting with a larger 
cell_factor.
 

 stopping ...

I did not have 'cell_factor' in the input file. I restarted vc_relax with 
lattice parameter larger than the expected actual cell. But I got the same 
error again.

Please help...


From: users  on behalf of Dr. Pabitra 
Mandal 
Sent: Thursday, December 14, 2023 15:30
To: Quantum ESPRESSO users Forum 
Subject: [QE-users] Error in routine scale_h (1): Not enough space allocated 
for radial FFT...

Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The 
program ran and stopped after giving an error message following:


 Error in routine scale_h (1):
 Not enough space allocated for radial FFT: try restarting with a larger 
cell_factor.
 

 stopping ...

I did not have 'cell_factor' in the input file. I restarted vc_relax with 
lattice parameter larger than the expected actual cell. But I got the same 
error again.

Please help...
___
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] Error in routine scale_h (1): Not enough space allocated for radial FFT...

[Dr. Pabitra Mandal]

Dear All,
I was doing vc-relax of a carbon based 2D system with 12 carbon atoms. The
program ran and stopped after giving an error message following:


 Error in routine scale_h (1):
 Not enough space allocated for radial FFT: try restarting with a
larger cell_factor.
 

 stopping ...

I did not have 'cell_factor' in the input file. I restarted vc_relax with
lattice parameter larger than the expected actual cell. But I got the same
error again.

Please help...
___
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] Error while performing Phonon calculations

[Lawan, Mukhtar]

Dear Quantum ESPRESSO Community,

I hope this email finds you well. I am writing to seek assistance regarding an 
issue I have encountered while performing phonon dispersion calculations for a 
photodoped Bulk MoS2 using Quantum ESPRESSO version 7.2.

To provide some context, I have successfully executed vc-relax calculations and 
subsequent phonon calculations on a grid point for Bulk MoS2. However, when 
attempting to run q2r.x, I encountered the following error:

"Error in routine init (1):
q not allowed"

Interestingly, when I conducted similar calculations for monolayer MoS2, I 
successfully obtained the phonon dispersion without any issues.

Despite attempting to troubleshoot by adjusting grid points, the error 
persists. For your reference, I have attached the input files I utilized for 
these calculations.

I am reaching out to the community in the hope that someone may have insights 
or suggestions on how to resolve this specific issue. Has anyone else faced a 
similar challenge with phonon dispersion calculations for bulk systems in QE 
7.2? Your guidance and expertise would be invaluable.



Best regards,


Mukhtar Lawan


Doctoral Student at the Theory group of Prof. Dr. Angel Rubio,

Max Planck Institute for Structure and Dynamics of Matter,

Luruper Chaussee 149, 22761 Hamburg, Germany

mukhtar.la...@mpsd.mpg.de


bulk_mos2_vc_relax.in
Description: bulk_mos2_vc_relax.in


bulk_mos2_q2r.in
Description: bulk_mos2_q2r.in


bulk_mos2_q221.in
Description: bulk_mos2_q221.in
___
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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