vossjo
commented
7 years ago The ase espresso interface tried to report an error back that the pw.x executable(s) has written to its output. In general, the above script should work. From what you're specifying here I can't tell if it's due to a problem of the installation or a problematic atomic structure.
Hi users, I have been trying to calculate unit cell parameters using vc-relax mode in ase-espresso. This is part of the script I used:
atoms = read('relax.traj') calc = espresso(pw=500., dw=5000., xc='BEEF', kpts=(10,10,10), nbands=-10, mode='vc-relax', cell_dynamics='bfgs', opt_algorithm='bfgs', cell_factor=5., spinpol=True, outdir='cellrelax') atoms.set_calculator(calc) energy = atoms.get_potential_energy() #trigger espresso to be launched print 'Optimized unit cell:' print calc.get_final_structure().cell print 'Residual stress:' print calc.get_final_stress() print 'Total energy (eV):' print energy
However, I got the following error when I tried to get the potential enetgy: Traceback (most recent call last): File "./test.py", line 83, in
print slab.get_potential_energy()
File "/project/projectdirs/jcap/bajdich/ase/3.6.1.2603/lib/python2.7/site-packages/ase/atoms.py", line 608, in get_potential_energy
return self._calc.get_potential_energy(self)
File "/project/projectdirs/jcap/bajdich/ase/3.6.1.2603/lib/python2.7/site-packages/espresso/init.py", line 1960, in get_potential_energy
self.update(atoms)
File "/project/projectdirs/jcap/bajdich/ase/3.6.1.2603/lib/python2.7/site-packages/espresso/init.py", line 1408, in update
self.read(atoms)
File "/project/projectdirs/jcap/bajdich/ase/3.6.1.2603/lib/python2.7/site-packages/espresso/init.py", line 1642, in read
self.checkerror()
File "/project/projectdirs/jcap/bajdich/ase/3.6.1.2603/lib/python2.7/site-packages/espresso/init.py", line 2077, in checkerror
raise RuntimeError, msg[:len(msg)-1]
RuntimeError: Error in routine diropn (10):
can't open a connected unit
Any idea how to resolve the issue,
Thanks!
Reza