Hello All,
I wonder if someone has created a new "ISIF=8" flag which would permit to relax the ions and the cell volume but would not touch the cell shape (which means that the structure would not be modified).
Presently I use successively "ISIF=2" (ions) and "ISIF=7" (cell volume) but I have a hard time getting converged (with VASP 4.6 and VASP 5.2).
I believe that if I could do this within 1 run (relaxing the ions AND the cell volume) it would be more efficient.
Thanks for letting me know if something has been done in this direction.
JP.
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ISIF=8 : relaxation of the ions, of the volume but not of the cell shape.
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jp
ISIF=8 : relaxation of the ions, of the volume but not of the cell shape.
Last edited by jp on Fri Jul 08, 2011 1:15 pm, edited 1 time in total.
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lzhang09
ISIF=8 : relaxation of the ions, of the volume but not of the cell shape.
would like to bring up this post, as I am facing the same situation,
I hope to relax the cell by allowing the ions to move and allowing the volume to change, while keeping the angles between the three basis vectors unchanged i.e. keeping the symmetry. It seems successively using ISIF=2 and ISIF=7 is the only option for now, even in version 5.2 or later.
Is this true? or I missed something new? Thanks for any hint.
I hope to relax the cell by allowing the ions to move and allowing the volume to change, while keeping the angles between the three basis vectors unchanged i.e. keeping the symmetry. It seems successively using ISIF=2 and ISIF=7 is the only option for now, even in version 5.2 or later.
Is this true? or I missed something new? Thanks for any hint.
Last edited by lzhang09 on Tue Apr 03, 2012 9:49 pm, edited 1 time in total.