[ase-users] ASE - QE - Tutorials

[naresh kumar]

Hi Mike,

            Thanks. Yes. I looked into the QE output. But it was empty. Is
there any other i can debug line by line.

Thanks,
Naresh

Le jeu. 22 oct. 2020 à 16:47, Michael Joseph Waters via ase-users <
ase-users at listserv.fysik.dtu.dk> a écrit :

> Hi Naresh,
>
> It looks like QE crashed with a segmentation fault. ASE seems to
> understand this and is telling you with "QE returned an error:"
>
> Start with looking at the QE output.
>
> Best,
> -Mike
> ------------------------------
> *From:* ase-users-bounces at listserv.fysik.dtu.dk <
> ase-users-bounces at listserv.fysik.dtu.dk> on behalf of naresh kumar via
> ase-users <ase-users at listserv.fysik.dtu.dk>
> *Sent:* Thursday, October 22, 2020 3:04 PM
> *To:* ase-users <ase-users at listserv.fysik.dtu.dk>
> *Subject:* [ase-users] ASE - QE - Tutorials
>
> Hi,
> I am a newbee to ASE.
>
> I am trying to execute the NaCl.py on ASE tutorial. Here is the input file.
> import ase
> from ase.build import bulk
> from ase.calculators.espresso import Espresso
> from ase.constraints import UnitCellFilter
> from ase.optimize import LBFGS
>
> pseudopotentials = {'Na': 'Na_pbe_v1.5.uspp.F.UPF0',
>                                   'Cl': 'Cl_pbe_v1.4.uspp.F.UPF'}
>
> rocksalt = bulk('NaCl', crystalstructure='rocksalt', a=6.0)
> calc = Espresso(pseudo_dir='$HOME/QE/qe-6.5/pseudo', tstress=True,
> tprnfor=True, kpts=(3,3,3))
> rocksalt.calc = calc
>
> ucf = UnitCellFilter(rocksalt)
> opt = LBFGS(ucf)
> opt.run(fmax=0.005)
>
> print((8*rocksalt.get_volume()/len(rocksalt))**(1.0/3.0))
>
> However, i get segmentation fault error as shown below
>
> Program received signal SIGSEGV: Segmentation fault - invalid memory
> reference.
>
> Backtrace for this error:
> #0  0x2B1A6FF73697
> #1  0x2B1A6FF73CDE
> #2  0x2B1A705F63FF
> #3  0x2B1A70033020
> #4  0x2B1A700336D3
> #5  0x84FBD1 in test_input_xml_ at test_input_file.f90:22
> #6  0x79553B in __open_close_input_file_MOD_open_input_file at
> open_close_input_file.f90:95
> #7  0x6E7106 in __read_input_MOD_read_input_file at read_input.f90:47
> #8  0x40923A in MAIN__ at pwscf.f90:102
> /bin/sh: line 1: 27034 Segmentation fault
>  /$HOME/QE/qe-6.5/PW/src/pw.x -in espresso.pwi > espresso.pwo
> Traceback (most recent call last):
>   File "NaCl.py", line 17, in <module>
>     opt = LBFGS(ucf)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/optimize/lbfgs.py",
> line 68, in __init__
>     force_consistent=force_consistent)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/optimize/optimize.py",
> line 214, in __init__
>     self.set_force_consistent()
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/optimize/optimize.py",
> line 289, in set_force_consistent
>     self.atoms.get_potential_energy(force_consistent=True)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/constraints.py",
> line 1991, in get_potential_energy
>     force_consistent=force_consistent)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/atoms.py",
> line 672, in get_potential_energy
>     self, force_consistent=force_consistent)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/calculators/calculator.py",
> line 618, in get_potential_energy
>     energy = self.get_property('energy', atoms)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/calculators/calculator.py",
> line 66 self.calculate(atoms, [name], system_changes)
>   File
> "/opt/software/ASE/3.18.0-foss-2019a-Python-3.7.2/lib/python3.7/site-packages/ase/calculators/calculator.py",
> line 834, in calculate
>     .format(self.name
> <https://urldefense.com/v3/__http://self.name/__;!!Dq0X2DkFhyF93HkjWTBQKhk!G6jQxH_f0fSWP3J7m7UJtjKgSG6gHCoYLZK9FFkeSYA7gGBmGH1Q_0UaQ8WWIs5LlLo2acol5W--$>,
> path, errorcode))
> ase.calculators.calculator.CalculationFailed: espresso in
> /$HOME/ASE/test-examples/QE returned an error: 1398, in get_property
>
> Could you please kindly let me know how to proceed.
>
> Thanks,
> Naresh
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