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> 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> on > behalf of Dr. Pabitra Mandal <pabitram.so...@wbnsou.ac.in> > *Sent:* Thursday, December 14, 2023 15:30 > *To:* Quantum ESPRESSO users Forum <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> on behalf of Dr. > Pabitra Mandal <pabitram.so...@wbnsou.ac.in> > *Sent:* Thursday, December 14, 2023 15:30 > *To:* Quantum ESPRESSO users Forum <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... > _______________________________________________ > 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
