[ase-users] RuntimeError: espresso in . returned an error: 2

[Tom Daff]

You might also want to increase ecutwfc since the recommended value is
41 for that pseudopotential!

Tom



On 20/11/17 10:19, Emmanuel FARHI via ase-users wrote:
> Hello Punit,
> 
> reading the QE output, it looks like you reach 100 iterations in the SCF
> cycles, without reaching convergence. So the error is 'normal'. You
> should use e.g. the option:
> 
>   * QE(..., electron_maxstep=200, ...)
> 
> Cheers, Emmanuel.
> 
> On 11/20/2017 06:00 AM, Punit Kumar via ase-users wrote:
>> 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
>> <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 <http://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
>>
>>
>> _______________________________________________
>> ase-users mailing list
>> ase-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> 
> -- 
> Emmanuel FARHI,www.ill.eu/computing/people/emmanuel-farhi \|/ ____ \|/
> CS-Group ILL4/221, Institut Laue-Langevin (ILL) Grenoble  ~@-/ oO \-@~
> 71 av des Martyrs,CS 20156,38042 Grenoble Cedex 9,France  /_( \__/ )_\
> Work :Tel (33/0) 4 76 20 71 35. Fax (33/0) 4 76 48 39 06     \__U_/ 
> 
> 
> 
> _______________________________________________
> ase-users mailing list
> ase-users at listserv.fysik.dtu.dk
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
>