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

[Punit Kumar]

Thanks, a lot Emmanuel and Tom Daff for helping me.

Regards
Punit
IIT Bombay

On 20 November 2017 at 15:54, Tom Daff via ase-users <
ase-users at listserv.fysik.dtu.dk> wrote:

> 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_/
> >
> >
> >
> > _______________________________________________
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> > https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> >
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