Forth-order predictor-corrector algorithm
Posted: Thu Mar 04, 2010 7:04 am
Dear friends,
The answer of this question is important for me! At first, I asked it in the section of physics questions, but I didn't get any reply. So, I thought that it is perhaps a technical question.
I'm doing ab-initio molecular dynamics simulations (IBRION=0), and I want to integrate Newton's equations of motion by forth-order predictor-corrector algorithm NOT Verlet. It has been written in the manual of VASP that, for such doing, VASP must be linked with "stepprecor.o". How can I do this work?
It is noteworthy to mention that, predictor-corrector coordinates are written in the CONTCAR file. What bothers me is that I'm not sure if VASP is using forth-order predictor-corrector algorithm or Verlet.
I'm very thankful for any any help.
The answer of this question is important for me! At first, I asked it in the section of physics questions, but I didn't get any reply. So, I thought that it is perhaps a technical question.
I'm doing ab-initio molecular dynamics simulations (IBRION=0), and I want to integrate Newton's equations of motion by forth-order predictor-corrector algorithm NOT Verlet. It has been written in the manual of VASP that, for such doing, VASP must be linked with "stepprecor.o". How can I do this work?
It is noteworthy to mention that, predictor-corrector coordinates are written in the CONTCAR file. What bothers me is that I'm not sure if VASP is using forth-order predictor-corrector algorithm or Verlet.
I'm very thankful for any any help.