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
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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
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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 <pdelu...@sissa.it
<mailto:pdelu...@sissa.it>> 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 &cell namelist
hope this helps
best regards
Pietro
------------------------------------------------------------------------
*Fvalues ofrom:* users <users-boun...@lists.quantum-espresso.org
<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr.
Pabitra Mandal <pabitram.so...@wbnsou.ac.in
<mailto:pabitram.so...@wbnsou.ac.in>>
*Sent:* Thursday, December 14, 2023 15:30
*To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org
<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 <users-boun...@lists.quantum-espresso.org
<mailto:users-boun...@lists.quantum-espresso.org>> on behalf of Dr.
Pabitra Mandal <pabitram.so...@wbnsou.ac.in
<mailto:pabitram.so...@wbnsou.ac.in>>
*Sent:* Thursday, December 14, 2023 15:30
*To:* Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org
<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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_______________________________________________
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
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