[ase-users] RuntimeError: espresso in . returned an error: 2
Punit Kumar
ip.punit.2016 at gmail.com
Mon Nov 20 06:00:19 CET 2017
Dear all
Recently I have started working on quantum espresso using ase interface. I
have installed QE 6.2 from their official website using the instructions
they have given in their documentation. After that I follow the
instructions given on ase web page https://wiki.fysik.dtu.dk/ase/
ase/calculators/espresso.html in order to set the calculator for
calculation.
As a sample calculation when I am trying to calculate energy for nickel fcc
crystal structure I got the following the error
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
STOP 2
Traceback (most recent call last):
File "bulk_ni.py", line 23, in <module>
e = ni.get_potential_energy()
File "/home/punit/.local/lib/python2.7/site-packages/ase/atoms.py", line
684, in get_potential_energy
energy = self._calc.get_potential_energy(self)
File "/home/punit/.local/lib/python2.7/site-packages/ase/calculators/calculator.py",
line 441, in get_potential_energy
energy = self.get_property('energy', atoms)
File "/home/punit/.local/lib/python2.7/site-packages/ase/calculators/calculator.py",
line 486, in get_property
self.calculate(atoms, [name], system_changes)
File "/home/punit/.local/lib/python2.7/site-packages/ase/calculators/calculator.py",
line 649, in calculate
.format(self.name, self.directory, errorcode))
RuntimeError: espresso in . returned an error: 2
Can anyone help me in figuring out this error. I have attached my input
file which is a python file below along with my output file which was
generated after running the code.
Thank You
Punit
IIT Bombay
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