def converged(self):
"""Check if configuration is relaxed.
This is called when self.rundir[-1] is complete and not a constant volume job.
Convergence criteria is: at least 2 relaxation jobs are complete, and:
1) the last job completed with <= 3 ionic steps
or 2) the last two jobs had final E0 differ by less than
self.settings["nrg_convergence"]
"""
if len(self.rundir) >= 2:
if io.ionic_steps(self.rundir[-1]) <= 3:
return True
if self.settings["nrg_convergence"] != None:
if io.job_complete(self.rundir[-1]) and io.job_complete(
self.rundir[-2]):
osz_1 = io.Oszicar(os.path.join(self.rundir[-1],
"OSZICAR"))
osz_2 = io.Oszicar(os.path.join(self.rundir[-2],
"OSZICAR"))
if abs(osz_1.E[-1] -
osz_2.E[-1]) < self.settings["nrg_convergence"]:
return True
return False
def converged(self):
"""Check if configuration is relaxed.
This is called when self.rundir[-1] is complete and not a constant volume job.
Convergence criteria is: at least 2 relaxation jobs are complete, and:
1) the last job completed with <= 3 ionic steps
or 2) the last two jobs had final E0 differ by less than
self.settings["nrg_convergence"]
"""
if len(self.rundir) >= 2:
if io.ionic_steps(self.rundir[-1]) <= 3:
return True
if self.settings["nrg_convergence"] != None:
if io.job_complete(self.rundir[-1]) and io.job_complete(self.rundir[-2]):
o1 = io.Oszicar(os.path.join(self.rundir[-1],"OSZICAR"))
o2 = io.Oszicar(os.path.join(self.rundir[-2],"OSZICAR"))
if abs( o1.E[-1] - o2.E[-1]) < self.settings["nrg_convergence"]:
return True
return False