I am trying to calculate the vibrational frequencies for rutile and anatase TiO2 by cloning the third step of the geometry optimization (using isif=3) as in DFT-book. This is what the code looks like:
+BEGIN_SRC python
from jasp import *
with jasp('rutile-PBEsol/step2/factor-0.96') as calc:
calc.clone('rutile-PBEsol/step4')
with jasp('rutile-PBEsol/step4',
ibrion=6,
nfree=2,
potim=0.015,
ediff=1e-8,
nsw=1) as calc:
calc.calculate()
atoms = calc.get_atoms()
e= atoms.get_potential_energy()
print calc
freq =calc.get_vibrational_frequencies()
ZPE=np.sum([0.5_h_f*c for f in freq if isinstance(f,float)])
print ZPE
+END_SRC
Running this code automatically starts a job on the head node as well as in the queue.
Rutile runs fine but for the anatase structure, the same code seems to crash when trying to print the calculator or running jaspsum. I can't seem to figure out why.
jkitchin
commented
10 years ago
I am trying to calculate the vibrational frequencies for rutile and anatase TiO2 by cloning the third step of the geometry optimization (using isif=3) as in DFT-book. This is what the code looks like:
+BEGIN_SRC python
from jasp import * with jasp('rutile-PBEsol/step2/factor-0.96') as calc: calc.clone('rutile-PBEsol/step4')
with jasp('rutile-PBEsol/step4', ibrion=6, nfree=2, potim=0.015, ediff=1e-8, nsw=1) as calc: calc.calculate() atoms = calc.get_atoms() e= atoms.get_potential_energy() print calc freq =calc.get_vibrational_frequencies() ZPE=np.sum([0.5_h_f*c for f in freq if isinstance(f,float)])
print ZPE
+END_SRC
Running this code automatically starts a job on the head node as well as in the queue.
Rutile runs fine but for the anatase structure, the same code seems to crash when trying to print the calculator or running jaspsum. I can't seem to figure out why.