VASP and EON
Posted: Wed Dec 02, 2015 2:15 pm
Dear,
My name is Rafael, I am a PhD at the Uppsala University and a new user of EON.
I would like to perform some basin hopping calculation with vasp as the potential. However, I am facing some problem.
I would really appreciate if you could kindly give me some advices to overcome these issues.
I am trying to perform basin hopping calculation using VASP as the potential for a small Hydrogen cluster to make it simple. My problems are:
1. Using INCAR coming for example akmc-au-vasp vasp calculation never converge. If I comment EDIFFG tag then it converges but I get the error message 'vasp died unexpectedly!'. I have attached here the files I used for this test.
2. I am also trying the example akmc-au-vasp. I am getting the following error:
'IndentationError: expected an indented block'
I am looking forward to hearing from you,
kind regards,
Rafael
My name is Rafael, I am a PhD at the Uppsala University and a new user of EON.
I would like to perform some basin hopping calculation with vasp as the potential. However, I am facing some problem.
I would really appreciate if you could kindly give me some advices to overcome these issues.
I am trying to perform basin hopping calculation using VASP as the potential for a small Hydrogen cluster to make it simple. My problems are:
1. Using INCAR coming for example akmc-au-vasp vasp calculation never converge. If I comment EDIFFG tag then it converges but I get the error message 'vasp died unexpectedly!'. I have attached here the files I used for this test.
2. I am also trying the example akmc-au-vasp. I am getting the following error:
'IndentationError: expected an indented block'
I am looking forward to hearing from you,
kind regards,
Rafael