crystal_structure problem: 'could not convert string to float: (ev)'

[alejandrox1]

Hi,
I was going through the first tutorial, crystal_structure. When I run this command:
print "Stress tensor (Voigt notation eV/A^3):", cryst.get_stress()

I get the following error:

ValueError Traceback (most recent call last)
in ()
20
21 # Calculate energy and stress and store the results in the result list
---> 22 result.append([x, x*cryst.get_cell()[0,0], cr.get_potential_energy()])
23
24 # Print it as well

/home/alarcj/miniconda/lib/python2.7/site-packages/ase/atoms.pyc in get_potential_energy(self, force_consistent, apply_constraint)
641 self, force_consistent=force_consistent)
642 else:
--> 643 energy = self._calc.get_potential_energy(self)
644 if apply_constraint:
645 for constraint in self.constraints:

/home/alarcj/miniconda/lib/python2.7/site-packages/ase/calculators/calculator.pyc in get_potential_energy(self, atoms, force_consistent)
346
347 def get_potential_energy(self, atoms=None, force_consistent=False):
--> 348 energy = self.get_property('energy', atoms)
349 if force_consistent:
350 return self.results.get('free_energy', energy)

/home/alarcj/miniconda/lib/python2.7/site-packages/ase/calculators/calculator.pyc in get_property(self, name, atoms, allow_calculation)
385 return None
386 try:
--> 387 self.calculate(atoms, [name], system_changes)
388 except Exception:
389 self.reset()

/home/alarcj/miniconda/lib/python2.7/site-packages/qeutil/init.pyc in calculate(self, atoms, properties, system_changes)
186
187 self.command=self.build_command(properties,self.parameters)
--> 188 self.run_calculation(atoms, properties, system_changes)
189
190 def write_input(self, atoms=None, properties=None, system_changes=None):

/home/alarcj/miniconda/lib/python2.7/site-packages/qeutil/init.pyc in run_calculation(self, atoms, properties, system_changes)
172 if self.restart : return
173
--> 174 FileIOCalculator.calculate(self, atoms, properties, system_changes)
175
176 def calculate(self, atoms=None, properties=['energy'],

/home/alarcj/miniconda/lib/python2.7/site-packages/ase/calculators/calculator.pyc in calculate(self, atoms, properties, system_changes)
538 raise RuntimeError('%s returned an error: %d' %
539 (self.name, errorcode))
--> 540 self.read_results()
541
542 def write_input(self, atoms, properties=None, system_changes=None):

/home/alarcj/miniconda/lib/python2.7/site-packages/qeutil/init.pyc in read_results(self)
227 if ln.find('JOB DONE.')>-1 :
228 # Job is done we can read the output
--> 229 r=read_quantumespresso_textoutput(fn)
230 self.results.update(r)
231 self.results_xml={}

/home/alarcj/miniconda/lib/python2.7/site-packages/qeutil/qeio.pyc in read_quantumespresso_textoutput(filename, verbose)
186 if l.rfind('highest occupied') > -1 :
187 t = l.split()
--> 188 Results['HOL'] = float(t[-2])
189 Results['LUL'] = float(t[-1])
190

ValueError: could not convert string to float: (ev):

I checked the out

output.txt

put files and the calculation does run and finishes properly.
regards,
Jorge

[jochym]

What kind of structure are you trying to calculate? No all symmetries have been implemented. Unfortunately, the further development of qe-dos/qe-util is in limbo right now.
The development of elastic, however is continuing. It supports vasp, siesta and soon fhi-aims (other ASE calculators are at least partially supported - for sequential calculations). Is using other calculators an option for you?