Hi everyone,
I am trying to optimize the unit cell of form I of acetaminophen (CSD HXACAN01) in DMol3. I am using the functional GGA/PW91 with OBS for DFT-D correction. The calculation will not proceed past the first geometry optimization step. The SCF iterations cycle from 1-17. However, if I choose not to optimize the unit cell the calculation proceeds past the first step. Any suggestions on how to successfully optimize a unit cell in DMol3?
Thank you very much.
Meg
I am trying to optimize the unit cell of form I of acetaminophen (CSD HXACAN01) in DMol3. I am using the functional GGA/PW91 with OBS for DFT-D correction. The calculation will not proceed past the first geometry optimization step. The SCF iterations cycle from 1-17. However, if I choose not to optimize the unit cell the calculation proceeds past the first step. Any suggestions on how to successfully optimize a unit cell in DMol3?
Thank you very much.
Meg
