diff --git a/README.md b/README.md
index 72855903b..5e84ea4f2 100644
--- a/README.md
+++ b/README.md
@@ -12,7 +12,8 @@ The matrix below assumes the user always install the latest patch release of the
| Plugin | AiiDA | Python | Quantum ESPRESSO |
|-|-|-|-|
-| `v4.3 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.3] |
+| `v4.8 < v5.0` | ![Compatibility for v4.0][AiiDA v4.0] | [](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.4] |
+| `v4.3 < v4.8` | ![Compatibility for v4.0][AiiDA v4.0] | [](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.3] |
| `v4.0 < v4.3` | ![Compatibility for v4.0][AiiDA v4.0] | [](https://pypi.org/project/aiida-quantumespresso) | ![Quantum ESPRESSO compatibility][QE v6.6-7.1] |
| `v3.5 < v4.0` | ![Compatibility for v3.5][AiiDA v3.5] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.5.2/) | ![Quantum ESPRESSO compatibility][QE v6-7] |
| `v3.4 < v3.5` | ![Compatibility for v3.4][AiiDA v3.4] | [![PyPI pyversions][Python v3.6-v3.9]](https://pypi.org/project/aiida-quantumespresso/3.4.2/) | ![Quantum ESPRESSO compatibility][QE v6] |
@@ -147,3 +148,4 @@ We acknowledge support from:
[QE v6-7]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.0,<=7.0-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.1]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.1-007ec6.svg?logo=data:image/png;base64,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
[QE v6.6-7.3]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.3-007ec6.svg?logo=data:image/png;base64,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
+[QE v6.6-7.4]: https://img.shields.io/badge/Quantum%20ESPRESSO->=6.6,<=7.4-007ec6.svg?logo=data:image/png;base64,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
diff --git a/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_241015.xsd b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_241015.xsd
new file mode 100644
index 000000000..8ef9a3ba6
--- /dev/null
+++ b/src/aiida_quantumespresso/parsers/parse_xml/schemas/qes_241015.xsd
@@ -0,0 +1,1405 @@
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diff --git a/tests/parsers/fixtures/pw/default_xml_241015/aiida.out b/tests/parsers/fixtures/pw/default_xml_241015/aiida.out
new file mode 100644
index 000000000..4d3b70a26
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_241015/aiida.out
@@ -0,0 +1,358 @@
+
+ Program PWSCF v.7.4 starts on 17Jan2025 at 14:32:54
+
+ This program is part of the open-source Quantum ESPRESSO suite
+ for quantum simulation of materials; please cite
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
+ "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
+ "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Parallel version (MPI & OpenMP), running on 1 processor cores
+ Number of MPI processes: 1
+ Threads/MPI process: 1
+
+ MPI processes distributed on 1 nodes
+ 0 MiB available memory on the printing compute node when the environment starts
+
+ Reading input from aiida.in
+
+ Current dimensions of program PWSCF are:
+ Max number of different atomic species (ntypx) = 10
+ Max number of k-points (npk) = 40000
+ Max angular momentum in pseudopotentials (lmaxx) = 4
+ Message from routine setup:
+ using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+ Subspace diagonalization in iterative solution of the eigenvalue problem:
+ a serial algorithm will be used
+
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 859 433 139 16889 5985 1067
+
+ Using Slab Decomposition
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 7.2558 a.u.
+ unit-cell volume = 270.1072 (a.u.)^3
+ number of atoms/cell = 2
+ number of atomic types = 1
+ number of electrons = 8.00
+ number of Kohn-Sham states= 8
+ kinetic-energy cutoff = 30.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ scf convergence threshold = 8.0E-10
+ mixing beta = 0.4000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= PBESOL
+ ( 1 4 10 8 0 0 0)
+
+ celldm(1)= 7.255773 celldm(2)= 0.000000 celldm(3)= 0.000000
+ celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
+
+ crystal axes: (cart. coord. in units of alat)
+ a(1) = ( 0.000000 0.707107 0.707107 )
+ a(2) = ( 0.707107 0.000000 0.707107 )
+ a(3) = ( 0.707107 0.707107 0.000000 )
+
+ reciprocal axes: (cart. coord. in units 2 pi/alat)
+ b(1) = ( -0.707107 0.707107 0.707107 )
+ b(2) = ( 0.707107 -0.707107 0.707107 )
+ b(3) = ( 0.707107 0.707107 -0.707107 )
+
+
+ PseudoPot. # 1 for Si read from file:
+ ./pseudo/Si.pbesol-n-rrkjus_psl.1.0.0.UPF
+ MD5 check sum: c4212819de858c94c3a1644338846ac9
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
+ Generated using "atomic" code by A. Dal Corso v.6.0 svn rev. 13079
+ Using radial grid of 1141 points, 6 beta functions with:
+ l(1) = 0
+ l(2) = 0
+ l(3) = 1
+ l(4) = 1
+ l(5) = 2
+ l(6) = 2
+ Q(r) pseudized with 0 coefficients
+
+
+ atomic species valence mass pseudopotential
+ Si 4.00 28.08500 Si( 1.00)
+
+ 48 Sym. Ops., with inversion, found (24 have fractional translation)
+
+
+ s frac. trans.
+
+--- SYMMETRIES REMOVED ---
+
+--- K-POINTS REMOVED ---
+
+--- MEMORY INFO REMOVED ---
+
+ Initial potential from superposition of free atoms
+
+ starting charge 7.9989, renormalised to 8.0000
+ Starting wfcs are 8 randomized atomic wfcs
+
+ total cpu time spent up to now is 1.1 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.00E-02, avg # of iterations = 3.7
+
+ Threshold (ethr) on eigenvalues was too large:
+ Diagonalizing with lowered threshold
+
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 6.58E-04, avg # of iterations = 1.7
+
+ total cpu time spent up to now is 1.4 secs
+
+ WARNING: integrated charge= 8.00000194, expected= 8.00000000
+
+ total energy = -22.67515879 Ry
+ estimated scf accuracy < 0.05693669 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 7.12E-04, avg # of iterations = 1.0
+
+ total cpu time spent up to now is 1.5 secs
+
+ WARNING: integrated charge= 8.00020483, expected= 8.00000000
+
+ total energy = -22.67147317 Ry
+ estimated scf accuracy < 0.01564483 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.96E-04, avg # of iterations = 2.5
+
+ total cpu time spent up to now is 1.6 secs
+
+ WARNING: integrated charge= 8.00279776, expected= 8.00000000
+
+ total energy = -22.67108915 Ry
+ estimated scf accuracy < 0.00024725 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.09E-06, avg # of iterations = 5.7
+
+ total cpu time spent up to now is 1.9 secs
+
+ WARNING: integrated charge= 8.00265881, expected= 8.00000000
+
+ total energy = -22.67149984 Ry
+ estimated scf accuracy < 0.00000843 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 1.05E-07, avg # of iterations = 2.1
+
+ total cpu time spent up to now is 2.0 secs
+
+ WARNING: integrated charge= 8.00245934, expected= 8.00000000
+
+ total energy = -22.67144823 Ry
+ estimated scf accuracy < 0.00000026 Ry
+
+ iteration # 6 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 3.28E-09, avg # of iterations = 2.3
+
+ total cpu time spent up to now is 2.2 secs
+
+ WARNING: integrated charge= 8.00248010, expected= 8.00000000
+
+ total energy = -22.67145399 Ry
+ estimated scf accuracy < 0.00000004 Ry
+
+ iteration # 7 ecut= 30.00 Ry beta= 0.40
+ Davidson diagonalization with overlap
+
+---- Real-time Memory Report at c_bands before calling an iterative solver
+ 0 MiB given to the printing process from OS
+ 0 MiB allocation reported by mallinfo(arena+hblkhd)
+ 0 MiB available memory on the node where the printing process lives
+------------------
+ ethr = 5.33E-10, avg # of iterations = 1.7
+
+ total cpu time spent up to now is 2.3 secs
+
+ End of self-consistent calculation
+
+--- OCCUPATIONS REMOVED ---
+
+ the Fermi energy is 6.4656 ev
+
+ WARNING: integrated charge= 8.00248798, expected= 8.00000000
+
+! total energy = -22.67145894 Ry
+ estimated scf accuracy < 7.0E-10 Ry
+ smearing contrib. (-TS) = 0.00002426 Ry
+ internal energy E=F+TS = -22.67148320 Ry
+
+ The total energy is F=E-TS. E is the sum of the following terms:
+ one-electron contribution = 5.18285537 Ry
+ hartree contribution = 1.08999898 Ry
+ xc contribution = -12.14539380 Ry
+ ewald contribution = -16.79894374 Ry
+
+ convergence has been achieved in 7 iterations
+
+ Forces acting on atoms (cartesian axes, Ry/au):
+
+ atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 -0.00000000 0.00000000
+ The non-local contrib. to forces
+ atom 1 type 1 force = -0.00000000 -0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 -0.00000000
+ The ionic contribution to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
+ The local contribution to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
+ The core correction contribution to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = -0.00000000 -0.00000000 -0.00000000
+ The Hubbard contrib. to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = 0.00000000 0.00000000 0.00000000
+ The SCF correction term to forces
+ atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
+ atom 2 type 1 force = -0.00000000 0.00000000 -0.00000000
+
+ Total force = 0.000000 Total SCF correction = 0.000000
+
+
+ Computing stress (Cartesian axis) and pressure
+
+ total stress (Ry/bohr**3) (kbar) P= 4.62
+ 0.00003138 0.00000000 0.00000000 4.62 0.00 0.00
+ 0.00000000 0.00003138 0.00000000 0.00 4.62 0.00
+ 0.00000000 0.00000000 0.00003138 0.00 0.00 4.62
+
+ kinetic stress (kbar) 2214.77 -0.00 0.00
+ -0.00 2214.77 -0.00
+ 0.00 -0.00 2214.77
+
+ local stress (kbar) 38.89 0.00 0.00
+ 0.00 38.89 0.00
+ 0.00 0.00 38.89
+
+ nonloc. stress (kbar) 1625.73 0.00 0.00
+ -0.00 1625.73 -0.00
+ -0.00 -0.00 1625.73
+
+ hartree stress (kbar) 197.88 0.00 -0.00
+ 0.00 197.88 -0.00
+ -0.00 -0.00 197.88
+
+ exc-cor stress (kbar) 2909.74 0.00 -0.00
+ 0.00 2909.74 -0.00
+ -0.00 -0.00 2909.74
+
+ corecor stress (kbar) -3932.72 -0.00 0.00
+ -0.00 -3932.72 -0.00
+ 0.00 -0.00 -3932.72
+
+ ewald stress (kbar) -3049.67 -0.00 -0.00
+ -0.00 -3049.67 -0.00
+ -0.00 -0.00 -3049.67
+
+ hubbard stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ DFT-D stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ XDM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ dft-nl stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ TS-vdW stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ MDB stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+ 3D-RISM stress (kbar) 0.00 0.00 0.00
+ 0.00 0.00 0.00
+ 0.00 0.00 0.00
+
+
+ Writing all to output data dir ./out/aiida.save/ :
+ XML data file, charge density, pseudopotentials, collected wavefunctions
+
+--- TIMINGS REMOVED ---
+
+ PWSCF : 2.62s CPU 2.72s WALL
+
+
+ This run was terminated on: 14:32:57 17Jan2025
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/tests/parsers/fixtures/pw/default_xml_241015/data-file-schema.xml b/tests/parsers/fixtures/pw/default_xml_241015/data-file-schema.xml
new file mode 100644
index 000000000..f52384801
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_241015/data-file-schema.xml
@@ -0,0 +1,1315 @@
+
+
+
+
+ QEXSD_24.10.15
+ XML file generated by PWSCF
+ This run was terminated on: 14:32:57 17 Jan 2025
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+
diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py
index 71256ca27..83490ce36 100644
--- a/tests/parsers/test_pw.py
+++ b/tests/parsers/test_pw.py
@@ -107,6 +107,7 @@ def test_pw_default_no_xml(
'220603',
'230310',
'240411',
+ '241015',
]
)
def test_pw_default_xml(
diff --git a/tests/parsers/test_pw/test_pw_default_xml_241015_.yml b/tests/parsers/test_pw/test_pw_default_xml_241015_.yml
new file mode 100644
index 000000000..9e104c785
--- /dev/null
+++ b/tests/parsers/test_pw/test_pw_default_xml_241015_.yml
@@ -0,0 +1,266 @@
+output_band:
+ array|bands:
+ - 10
+ - 8
+ array|kpoints:
+ - 10
+ - 3
+ array|occupations:
+ - 10
+ - 8
+ array|weights:
+ - 10
+ cell:
+ - - 2.715
+ - 2.715
+ - 0.0
+ - - 2.715
+ - 0.0
+ - 2.715
+ - - 0.0
+ - 2.715
+ - 2.715
+ label_numbers: []
+ labels: []
+ pbc1: true
+ pbc2: true
+ pbc3: true
+ units: eV
+output_parameters:
+ beta_real_space: false
+ charge_density: ./charge-density.dat
+ constraint_mag: 0
+ convergence_info:
+ scf_conv:
+ convergence_achieved: true
+ n_scf_steps: 7
+ scf_error: 3.481122522281673e-10
+ creator_name: pwscf
+ creator_version: '7.4'
+ degauss: 0.136056917253
+ dft_exchange_correlation: PBESOL
+ do_magnetization: false
+ do_not_use_time_reversal: false
+ energy: -308.4608813004367
+ energy_accuracy: 9.52398420771e-09
+ energy_accuracy_units: eV
+ energy_ewald: -228.56124983709822
+ energy_ewald_units: eV
+ energy_hartree: 14.830190102771441
+ energy_hartree_units: eV
+ energy_one_electron: 70.51633242103567
+ energy_one_electron_units: eV
+ energy_smearing: 0.000330074081255778
+ energy_smearing_units: eV
+ energy_threshold: 5.33e-10
+ energy_units: eV
+ energy_xc: -165.24648392516994
+ energy_xc_units: eV
+ fermi_energy: 6.4656
+ fermi_energy_units: eV
+ fft_grid:
+ - 36
+ - 36
+ - 36
+ forces_units: ev / angstrom
+ format_name: QEXSD
+ format_version: 24.10.15
+ has_dipole_correction: false
+ has_electric_field: false
+ init_wall_time_seconds: 1.1
+ inversion_symmetry: true
+ lattice_symmetries: []
+ lda_plus_u_calculation: false
+ lkpoint_dir: false
+ lsda: false
+ magnetization_angle1:
+ - 0.0
+ magnetization_angle2:
+ - 0.0
+ monkhorst_pack_grid:
+ - 5
+ - 5
+ - 5
+ monkhorst_pack_offset:
+ - 0
+ - 0
+ - 0
+ no_time_rev_operations: false
+ non_colinear_calculation: false
+ number_of_atomic_wfc: 8
+ number_of_atoms: 2
+ number_of_bands: 8
+ number_of_bravais_symmetries: 48
+ number_of_electrons: 8.0
+ number_of_k_points: 10
+ number_of_species: 1
+ number_of_spin_components: 1
+ number_of_symmetries: 48
+ occupations: smearing
+ q_real_space: false
+ rho_cutoff: 3265.366014072
+ rho_cutoff_units: eV
+ scf_iterations: 7
+ smearing_type: mv
+ smooth_fft_grid:
+ - 32
+ - 32
+ - 32
+ spin_orbit_calculation: false
+ spin_orbit_domag: false
+ starting_magnetization:
+ - 0.0
+ stress_units: GPascal
+ symmetries:
+ - symmetry_number: 0
+ t_rev: '0'
+ - symmetry_number: 1
+ t_rev: '0'
+ - symmetry_number: 2
+ t_rev: '0'
+ - symmetry_number: 3
+ t_rev: '0'
+ - symmetry_number: 4
+ t_rev: '0'
+ - symmetry_number: 5
+ t_rev: '0'
+ - symmetry_number: 6
+ t_rev: '0'
+ - symmetry_number: 7
+ t_rev: '0'
+ - symmetry_number: 8
+ t_rev: '0'
+ - symmetry_number: 9
+ t_rev: '0'
+ - symmetry_number: 10
+ t_rev: '0'
+ - symmetry_number: 11
+ t_rev: '0'
+ - symmetry_number: 12
+ t_rev: '0'
+ - symmetry_number: 13
+ t_rev: '0'
+ - symmetry_number: 14
+ t_rev: '0'
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+ t_rev: '0'
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+ t_rev: '0'
+ - symmetry_number: 17
+ t_rev: '0'
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+ t_rev: '0'
+ - symmetry_number: 19
+ t_rev: '0'
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+ t_rev: '0'
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+ t_rev: '0'
+ - symmetry_number: 22
+ t_rev: '0'
+ - symmetry_number: 23
+ t_rev: '0'
+ - symmetry_number: 32
+ t_rev: '0'
+ - symmetry_number: 33
+ t_rev: '0'
+ - symmetry_number: 34
+ t_rev: '0'
+ - symmetry_number: 35
+ t_rev: '0'
+ - symmetry_number: 36
+ t_rev: '0'
+ - symmetry_number: 37
+ t_rev: '0'
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+ t_rev: '0'
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+ t_rev: '0'
+ - symmetry_number: 53
+ t_rev: '0'
+ - symmetry_number: 54
+ t_rev: '0'
+ - symmetry_number: 55
+ t_rev: '0'
+ symmetries_units: crystal
+ time_reversal_flag: true
+ total_force: 0.0
+ total_force_units: ev / angstrom
+ total_number_of_scf_iterations: 7
+ volume: 40.02575122514992
+ wall_time: ' 2.72s '
+ wall_time_seconds: 2.72
+ wfc_cutoff: 408.170751759
+ wfc_cutoff_units: eV
+output_trajectory:
+ array|cells:
+ - 1
+ - 3
+ - 3
+ array|energy:
+ - 1
+ array|energy_accuracy:
+ - 1
+ array|energy_ewald:
+ - 1
+ array|energy_hartree:
+ - 1
+ array|energy_one_electron:
+ - 1
+ array|energy_smearing:
+ - 1
+ array|energy_threshold:
+ - 1
+ array|energy_xc:
+ - 1
+ array|fermi_energy:
+ - 1
+ array|forces:
+ - 1
+ - 2
+ - 3
+ array|positions:
+ - 1
+ - 2
+ - 3
+ array|scf_accuracy:
+ - 7
+ array|scf_iterations:
+ - 1
+ array|steps:
+ - 1
+ array|stress:
+ - 1
+ - 3
+ - 3
+ array|total_force:
+ - 1
+ symbols:
+ - Si
+ - Si