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](https://github.com/jochym/qe-doc/files/314477/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?