Mitigating Pulay Stress
Posted: Thu Jun 27, 2024 11:24 am
Hi,
I have several SCF calculations for a molecular crystal at different temperatures and I observe Pulay stress once plotting energy vs volume. The cut-off is quite high 1000eV and PREC = A and fixed for all simulations, however I can not change the KPOINTS as this is to be compared with another calculation.
I saw in wiki/index.php/Energy_vs_volume_Volume_ ... lay_stress, one can use ISTART = 1 and copy WAVECAR file if the volume is changing. This also did not worked out as the energy spread is even more. Would you have any other suggestions? Is there any way to fix number of planewaves while changing the unit-cell size?
Regards,
Burak
I have several SCF calculations for a molecular crystal at different temperatures and I observe Pulay stress once plotting energy vs volume. The cut-off is quite high 1000eV and PREC = A and fixed for all simulations, however I can not change the KPOINTS as this is to be compared with another calculation.
I saw in wiki/index.php/Energy_vs_volume_Volume_ ... lay_stress, one can use ISTART = 1 and copy WAVECAR file if the volume is changing. This also did not worked out as the energy spread is even more. Would you have any other suggestions? Is there any way to fix number of planewaves while changing the unit-cell size?
Regards,
Burak