/usr/lib/python3/dist-packages/ase/io/cif.py:408: UserWarning: crystal system 'cubic' is not interpreted for space group Spacegroup(225, setting=1). This may result in wrong setting! warnings.warn( INFO: Reading configuration file /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-150414/config.toml. INFO: Creating lattice/cell object from /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-150414/Al.cif [Fri Oct 9 15:04:15 2026] INFO: supercell = [2 2 2] INFO: kpoints = [4 4 4] INFO: kpts_density= 2048 INFO: directory = /var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-150414 INFO: Al4 Bravais lattice: CUB(a=4.0339); Spacegroup: F m -3 m (225) INFO: Starting computations in file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-150414 [Fri Oct 9 15:04:15 2026] INFO: Using calculator ESPRESSO. INFO: Using kpoint [11 11 11] INFO: Using kpoint [21 21 21] INFO: Computing ground state [Fri Oct 9 15:04:16 2026] Traceback (most recent call last): File "/usr/bin/material-modelling", line 2235, in compute_electronic_dos atoms.calc.get_potential_energy() ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~^^ File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy return self.get_property(name, atoms) ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 538, in get_property self.calculate(atoms, [name], system_changes) ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 333, in calculate self.template.execute(self.directory, self.profile) ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/espresso.py", line 87, in execute profile.run(directory, self.inputname, self.outputname, ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ errorfile=self.errorname) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 101, in run check_call( ~~~~~~~~~~^ argv_command, ^^^^^^^^^^^^^ ...<3 lines>... env=os.environ, ^^^^^^^^^^^^^^^ ) ^ File "/usr/lib/python3.13/subprocess.py", line 414, in check_call retcode = call(*popenargs, **kwargs) File "/usr/lib/python3.13/subprocess.py", line 395, in call with Popen(*popenargs, **kwargs) as p: ~~~~~^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.13/subprocess.py", line 1039, in __init__ self._execute_child(args, executable, preexec_fn, close_fds, ~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ pass_fds, cwd, env, ^^^^^^^^^^^^^^^^^^^ ...<5 lines>... gid, gids, uid, umask, ^^^^^^^^^^^^^^^^^^^^^^ start_new_session, process_group) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.13/subprocess.py", line 1972, in _execute_child raise child_exception_type(errno_num, err_msg, err_filename) FileNotFoundError: [Errno 2] No such file or directory: 'TMPDIR=/tmp' INFO: Computing electronic density of states [Fri Oct 9 15:04:16 2026] WARNING: Failed computing the eDOS. Ignoring. Traceback (most recent call last): File "/usr/bin/material-modelling", line 2301, in compute_electronic_band_structure atoms.get_potential_energy() # triggers calculation along BS ~~~~~~~~~~~~~~~~~~~~~~~~~~^^ File "/usr/lib/python3/dist-packages/ase/atoms.py", line 770, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy return self.get_property(name, atoms) ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 538, in get_property self.calculate(atoms, [name], system_changes) ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 333, in calculate self.template.execute(self.directory, self.profile) ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/espresso.py", line 87, in execute profile.run(directory, self.inputname, self.outputname, ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ errorfile=self.errorname) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 101, in run check_call( ~~~~~~~~~~^ argv_command, ^^^^^^^^^^^^^ ...<3 lines>... env=os.environ, ^^^^^^^^^^^^^^^ ) ^ File "/usr/lib/python3.13/subprocess.py", line 414, in check_call retcode = call(*popenargs, **kwargs) File "/usr/lib/python3.13/subprocess.py", line 395, in call with Popen(*popenargs, **kwargs) as p: ~~~~~^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.13/subprocess.py", line 1039, in __init__ self._execute_child(args, executable, preexec_fn, close_fds, ~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ pass_fds, cwd, env, ^^^^^^^^^^^^^^^^^^^ ...<5 lines>... gid, gids, uid, umask, ^^^^^^^^^^^^^^^^^^^^^^ start_new_session, process_group) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.13/subprocess.py", line 1972, in _execute_child raise child_exception_type(errno_num, err_msg, err_filename) FileNotFoundError: [Errno 2] No such file or directory: 'TMPDIR=/tmp' INFO: Computing electronic band structure 1d [Fri Oct 9 15:04:16 2026] WARNING: Failed computing the 1d electronic band structure along BZ path. Ignoring. Traceback (most recent call last): File "/usr/bin/material-modelling", line 2301, in compute_electronic_band_structure atoms.get_potential_energy() # triggers calculation along BS ~~~~~~~~~~~~~~~~~~~~~~~~~~^^ File "/usr/lib/python3/dist-packages/ase/atoms.py", line 770, in get_potential_energy energy = self._calc.get_potential_energy(self) File "/usr/lib/python3/dist-packages/ase/calculators/abc.py", line 24, in get_potential_energy return self.get_property(name, atoms) ~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/calculator.py", line 538, in get_property self.calculate(atoms, [name], system_changes) ~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 333, in calculate self.template.execute(self.directory, self.profile) ~~~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/espresso.py", line 87, in execute profile.run(directory, self.inputname, self.outputname, ~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ errorfile=self.errorname) ^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3/dist-packages/ase/calculators/genericfileio.py", line 101, in run check_call( ~~~~~~~~~~^ argv_command, ^^^^^^^^^^^^^ ...<3 lines>... env=os.environ, ^^^^^^^^^^^^^^^ ) ^ File "/usr/lib/python3.13/subprocess.py", line 414, in check_call retcode = call(*popenargs, **kwargs) File "/usr/lib/python3.13/subprocess.py", line 395, in call with Popen(*popenargs, **kwargs) as p: ~~~~~^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.13/subprocess.py", line 1039, in __init__ self._execute_child(args, executable, preexec_fn, close_fds, ~~~~~~~~~~~~~~~~~~~^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ pass_fds, cwd, env, ^^^^^^^^^^^^^^^^^^^ ...<5 lines>... gid, gids, uid, umask, ^^^^^^^^^^^^^^^^^^^^^^ start_new_session, process_group) ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ File "/usr/lib/python3.13/subprocess.py", line 1972, in _execute_child raise child_exception_type(errno_num, err_msg, err_filename) FileNotFoundError: [Errno 2] No such file or directory: 'TMPDIR=/tmp' INFO: Computing electronic band structure 3d [Fri Oct 9 15:04:16 2026] WARNING: Failed computing the 3d electronic band structure along BZ path. Ignoring. INFO: Saving results into file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-150414 [Fri Oct 9 15:04:19 2026] INFO: Report available at file:///var/lib/material-modelling/data/Al.cif-QuantumEspresso-toto-20261009-150414/README.html