Messages

1

General Questions and Answers / Re: change of space group after optimization

« on: April 25, 2020, 09:22 »

I truly appreciate your help.
I can try to move the position of any atom in order to create adding a small random perturbation under the condition of non-fixing the space qroup or the Bravais lattice .

2

General Questions and Answers / Re: change of space group after optimization

« on: April 22, 2020, 04:04 »

Thank you for your help.

The implication is to use "fix space group" and "fix Bravais lattice type", and the output will maintain "space group" or "Bravais lattice type". However, because the substitution defect violates the symmetry of the atomic position, the "crystal symmetry info" cannot find a match, resulting in the display of P1.

Is the "a little bit" you said "Nudged Elastic Band"? Thank you for your additional notes.

3

General Questions and Answers / Re: change of space group after optimization

« on: April 21, 2020, 20:20 »

I have the same problem. I used "fix Bravais lattice constrain" in the same way as Anders Blom said: "Before sending the structure to the script generator, change the lattice class from UnitCell to SimpleOrthorhombic in the Builder". But I used the output of "builder-> bulk tools-> crystal symmetry info" to observe, but it showed P1.
Please help me out......

First of all, the CIF export in VNL is extremely crude. We need to improve on this - currently it can only export P1.

As for 53 vs 10, spacegroup 10 is monoclinic so it means the lattice angles have changed slightly in the optimization. To avoid this (i.e. constrain the Bravais lattice to simple orthorhombic which 53 is), change the lattice class from UnitCell to SimpleOrthorhombic in the Builder after making the supercell, before sending the structure to the Script Generator.