diff --git a/aiida_quantumespresso/parsers/parse_raw/pw.py b/aiida_quantumespresso/parsers/parse_raw/pw.py
index 75605a440..3bf87e2c0 100644
--- a/aiida_quantumespresso/parsers/parse_raw/pw.py
+++ b/aiida_quantumespresso/parsers/parse_raw/pw.py
@@ -655,7 +655,21 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None)
try:
En = float(line.split('=')[1].split('Ry')[0]) * ry_to_ev
- E_acc = float(data_step[count + 2].split('<')[1].split('Ry')[0]) * ry_to_ev
+
+ # Up till v6.5, the line after total energy would be the Harris-Foulkes estimate, followed by the
+ # estimated SCF accuracy. However, pw.x v6.6 removed the HF estimate line.
+ marker = 'estimated scf accuracy'
+ for i in range(5):
+ subline = data_step[count + i]
+ if marker in subline:
+ try:
+ E_acc = float(subline.split('<')[1].split('Ry')[0]) * ry_to_ev
+ except Exception:
+ pass
+ else:
+ break
+ else:
+ raise KeyError('could not find and parse the line with `{}`'.format(marker))
for key, value in [['energy', En], ['energy_accuracy', E_acc]]:
trajectory_data.setdefault(key, []).append(value)
@@ -716,7 +730,10 @@ def parse_stdout(stdout, input_parameters, parser_options=None, parsed_xml=None)
trajectory_data.setdefault('energy_vdw', []).append(value)
break
parsed_data['energy_vdw' + units_suffix] = default_energy_units
- except Exception:
+ except Exception as exception:
+ import traceback
+ traceback.print_exc()
+ print(exception)
logs.warning.append('Error while parsing for energy terms.')
elif 'the Fermi energy is' in line:
diff --git a/aiida_quantumespresso/parsers/parse_xml/pw/schemas/qes_200420.xsd b/aiida_quantumespresso/parsers/parse_xml/pw/schemas/qes_200420.xsd
new file mode 100644
index 000000000..176ecc131
--- /dev/null
+++ b/aiida_quantumespresso/parsers/parse_xml/pw/schemas/qes_200420.xsd
@@ -0,0 +1,1027 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
diff --git a/tests/parsers/fixtures/pw/default_xml_200420/aiida.out b/tests/parsers/fixtures/pw/default_xml_200420/aiida.out
new file mode 100644
index 000000000..1afb6819e
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_200420/aiida.out
@@ -0,0 +1,306 @@
+
+ Program PWSCF v.6.6 starts on 2Sep2020 at 22:42:40
+
+ 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);
+ URL http://www.quantum-espresso.org",
+ in publications or presentations arising from this work. More details at
+ http://www.quantum-espresso.org/quote
+
+ Serial version
+ Fft bands division: nmany = 1
+ 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) = 3
+ Message from routine setup:
+ using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
+
+ G-vector sticks info
+ --------------------
+ sticks: dense smooth PW G-vecs: dense smooth PW
+ Sum 847 433 127 16529 5817 965
+
+
+
+ bravais-lattice index = 0
+ lattice parameter (alat) = 7.1903 a.u.
+ unit-cell volume = 262.8607 (a.u.)^3
+ number of atoms/cell = 2
+ number of atomic types = 1
+ number of electrons = 8.00
+ number of Kohn-Sham states= 4
+ kinetic-energy cutoff = 30.0000 Ry
+ charge density cutoff = 240.0000 Ry
+ convergence threshold = 1.0E-06
+ mixing beta = 0.7000
+ number of iterations used = 8 plain mixing
+ Exchange-correlation= PBE
+ ( 1 4 3 4 0 0 0)
+
+ celldm(1)= 7.190298 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.pbe-n-rrkjus_psl.1.0.0.UPF
+ MD5 check sum: 0b0bb1205258b0d07b9f9672cf965d36
+ Pseudo is Ultrasoft + core correction, Zval = 4.0
+ Generated using "atomic" code by A. Dal Corso v.5.1
+ 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 28.08550 Si( 1.00)
+
+...... SYMMETRIES REMOVED
+
+ Cartesian axes
+
+ site n. atom positions (alat units)
+ 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+ 2 Si tau( 2) = ( 0.3535534 1.0606602 1.0606602 )
+
+ Crystallographic axes
+
+ site n. atom positions (cryst. coord.)
+ 1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
+ 2 Si tau( 2) = ( 1.2500000 0.2500000 0.2500000 )
+
+ number of k points= 3
+ cart. coord. in units 2pi/alat
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
+ k( 2) = ( -0.3535534 -0.3535534 0.3535534), wk = 1.0000000
+ k( 3) = ( -0.7071068 0.0000000 0.0000000), wk = 0.7500000
+
+ cryst. coord.
+ k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
+ k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 1.0000000
+ k( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.7500000
+
+ Dense grid: 16529 G-vectors FFT dimensions: ( 36, 36, 36)
+
+ Smooth grid: 5817 G-vectors FFT dimensions: ( 32, 32, 32)
+
+ Dynamical RAM for wfc: 0.04 MB
+
+ Dynamical RAM for wfc (w. buffer): 0.18 MB
+
+ Dynamical RAM for str. fact: 0.25 MB
+
+ Dynamical RAM for local pot: 0.00 MB
+
+ Dynamical RAM for nlocal pot: 0.40 MB
+
+ Dynamical RAM for qrad: 1.24 MB
+
+ Dynamical RAM for rho,v,vnew: 1.82 MB
+
+ Dynamical RAM for rhoin: 0.61 MB
+
+ Dynamical RAM for rho*nmix: 4.04 MB
+
+ Dynamical RAM for G-vectors: 0.99 MB
+
+ Dynamical RAM for h,s,v(r/c): 0.00 MB
+
+ Dynamical RAM for : 0.00 MB
+
+ Dynamical RAM for psi: 0.09 MB
+
+ Dynamical RAM for hpsi: 0.09 MB
+
+ Dynamical RAM for spsi: 0.09 MB
+
+ Dynamical RAM for wfcinit/wfcrot: 0.18 MB
+
+ Dynamical RAM for addusdens: 47.42 MB
+
+ Estimated static dynamical RAM per process > 11.82 MB
+
+ Estimated max dynamical RAM per process > 59.23 MB
+
+ Initial potential from superposition of free atoms
+
+ starting charge 7.99888, renormalised to 8.00000
+ Starting wfcs are 8 randomized atomic wfcs
+
+ total cpu time spent up to now is 1.3 secs
+
+ Self-consistent Calculation
+
+ iteration # 1 ecut= 30.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.00E-02, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 1.6 secs
+
+ total energy = -22.63899202 Ry
+ estimated scf accuracy < 0.10168216 Ry
+
+ iteration # 2 ecut= 30.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.27E-03, avg # of iterations = 1.3
+
+ total cpu time spent up to now is 1.9 secs
+
+ total energy = -22.64405411 Ry
+ estimated scf accuracy < 0.00628700 Ry
+
+ iteration # 3 ecut= 30.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 7.86E-05, avg # of iterations = 3.0
+
+ total cpu time spent up to now is 2.2 secs
+
+ total energy = -22.64588124 Ry
+ estimated scf accuracy < 0.00023262 Ry
+
+ iteration # 4 ecut= 30.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.91E-06, avg # of iterations = 2.7
+
+ total cpu time spent up to now is 2.4 secs
+
+ total energy = -22.64594834 Ry
+ estimated scf accuracy < 0.00011265 Ry
+
+ iteration # 5 ecut= 30.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 1.41E-06, avg # of iterations = 2.0
+
+ total cpu time spent up to now is 2.6 secs
+
+ total energy = -22.64596419 Ry
+ estimated scf accuracy < 0.00000228 Ry
+
+ iteration # 6 ecut= 30.00 Ry beta= 0.70
+ Davidson diagonalization with overlap
+ ethr = 2.85E-08, avg # of iterations = 5.3
+
+ total cpu time spent up to now is 2.8 secs
+
+ End of self-consistent calculation
+
+ k = 0.0000 0.0000 0.0000 ( 725 PWs) bands (ev):
+
+ -5.4152 6.8000 6.8000 6.8000
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.3536-0.3536 0.3536 ( 718 PWs) bands (ev):
+
+ -2.9919 -0.3789 5.5453 5.5453
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000
+
+ k =-0.7071 0.0000 0.0000 ( 740 PWs) bands (ev):
+
+ -1.1471 -1.1471 3.8040 3.8040
+
+ occupation numbers
+ 1.0000 1.0000 1.0000 1.0000
+
+ highest occupied level (ev): 6.8000
+
+! total energy = -22.64596645 Ry
+ estimated scf accuracy < 0.00000017 Ry
+
+ The total energy is the sum of the following terms:
+ one-electron contribution = 5.48870698 Ry
+ hartree contribution = 1.24591683 Ry
+ xc contribution = -12.42867343 Ry
+ ewald contribution = -16.95191684 Ry
+
+ convergence has been achieved in 6 iterations
+
+ Writing output data file ./out/aiida.save/
+
+ init_run : 0.61s CPU 0.67s WALL ( 1 calls)
+ electrons : 1.25s CPU 1.52s WALL ( 1 calls)
+
+ Called by init_run:
+ wfcinit : 0.03s CPU 0.05s WALL ( 1 calls)
+ wfcinit:atom : 0.00s CPU 0.00s WALL ( 3 calls)
+ wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 3 calls)
+ potinit : 0.05s CPU 0.05s WALL ( 1 calls)
+ hinit0 : 0.47s CPU 0.47s WALL ( 1 calls)
+
+ Called by electrons:
+ c_bands : 0.23s CPU 0.23s WALL ( 6 calls)
+ sum_band : 0.45s CPU 0.59s WALL ( 6 calls)
+ v_of_rho : 0.25s CPU 0.26s WALL ( 7 calls)
+ v_h : 0.01s CPU 0.01s WALL ( 7 calls)
+ v_xc : 0.24s CPU 0.26s WALL ( 7 calls)
+ newd : 0.38s CPU 0.52s WALL ( 7 calls)
+ mix_rho : 0.02s CPU 0.02s WALL ( 6 calls)
+
+ Called by c_bands:
+ init_us_2 : 0.01s CPU 0.01s WALL ( 39 calls)
+ cegterg : 0.20s CPU 0.20s WALL ( 18 calls)
+
+ Called by sum_band:
+ sum_band:wei : 0.00s CPU 0.00s WALL ( 6 calls)
+ sum_band:loo : 0.03s CPU 0.03s WALL ( 6 calls)
+ sum_band:buf : 0.00s CPU 0.00s WALL ( 18 calls)
+ sum_band:ini : 0.01s CPU 0.01s WALL ( 18 calls)
+ sum_band:cal : 0.00s CPU 0.00s WALL ( 18 calls)
+ sum_band:bec : 0.00s CPU 0.00s WALL ( 18 calls)
+ addusdens : 0.35s CPU 0.48s WALL ( 6 calls)
+ addusd:skk : 0.00s CPU 0.00s WALL ( 6 calls)
+ addusd:dgemm : 0.10s CPU 0.20s WALL ( 6 calls)
+ addusd:qvan2 : 0.19s CPU 0.19s WALL ( 6 calls)
+
+ Called by *egterg:
+ cdiaghg : 0.00s CPU 0.00s WALL ( 67 calls)
+ cegterg:over : 0.00s CPU 0.00s WALL ( 49 calls)
+ cegterg:upda : 0.00s CPU 0.00s WALL ( 49 calls)
+ cegterg:last : 0.00s CPU 0.00s WALL ( 44 calls)
+ h_psi : 0.20s CPU 0.20s WALL ( 70 calls)
+ s_psi : 0.01s CPU 0.01s WALL ( 70 calls)
+ g_psi : 0.00s CPU 0.00s WALL ( 49 calls)
+
+ Called by h_psi:
+ h_psi:calbec : 0.02s CPU 0.02s WALL ( 70 calls)
+ vloc_psi : 0.16s CPU 0.17s WALL ( 70 calls)
+ add_vuspsi : 0.01s CPU 0.01s WALL ( 70 calls)
+
+ General routines
+ calbec : 0.02s CPU 0.02s WALL ( 88 calls)
+ fft : 0.08s CPU 0.08s WALL ( 89 calls)
+ ffts : 0.01s CPU 0.01s WALL ( 13 calls)
+ fftw : 0.15s CPU 0.16s WALL ( 566 calls)
+ interpolate : 0.01s CPU 0.01s WALL ( 7 calls)
+
+
+ PWSCF : 2.48s CPU 2.88s WALL
+
+
+ This run was terminated on: 22:42:43 2Sep2020
+
+=------------------------------------------------------------------------------=
+ JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/tests/parsers/fixtures/pw/default_xml_200420/data-file-schema.xml b/tests/parsers/fixtures/pw/default_xml_200420/data-file-schema.xml
new file mode 100644
index 000000000..6bec85fc7
--- /dev/null
+++ b/tests/parsers/fixtures/pw/default_xml_200420/data-file-schema.xml
@@ -0,0 +1,821 @@
+
+
+
+
+ QEXSD_20.04.20
+ XML file generated by PWSCF
+ This run was terminated on: 22:42:43 2 Sep 2020
+
+
+
+ 1
+ 1
+ 1
+ 1
+ 1
+ 1
+
+
+
+
+ scf
+ from_scratch
+ aiida
+ ./pseudo/
+ ./out/
+ false
+ false
+ true
+ low
+ 10000000
+ 1
+ 5.000000000000000e-5
+ 5.000000000000000e-4
+ 5.000000000000000e-1
+ high
+ 100000
+
+
+
+ 2.808550000000000e1
+ Si.pbe-n-rrkjus_psl.1.0.0.UPF
+
+
+
+
+ 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+ 2.542154069152818e0 7.626462207458453e0 7.626462207458453e0
+
+
+ 0.000000000000000e0 5.084308138305635e0 5.084308138305635e0
+ 5.084308138305635e0 0.000000000000000e0 5.084308138305635e0
+ 5.084308138305635e0 5.084308138305635e0 0.000000000000000e0
+ |
+
+
+ PBE
+
+
+ false
+ false
+ false
+
+
+ 0.000000000000000e0
+ fixed
+
+
+ false
+ 1.500000000000000e1
+ 1.200000000000000e2
+
+
+ davidson
+ plain
+ 7.000000000000000e-1
+ 5.000000000000000e-7
+ 8
+ 100
+ false
+ false
+ false
+ false
+ 0.000000000000000e0
+ false
+ 20
+ 20
+
+
+ Monkhorst-Pack
+
+
+ none
+ 1.000000000000000e2
+ false
+ false
+
+
+ none
+ 0.000000000000000e0
+ 5.617100000000001e1
+ 0.000000000000000e0
+ false
+ false
+ false
+
+
+ false
+ false
+ false
+ false
+ false
+ false
+
+
+
+ 0
+
+
+ 2.481871000000000e0
+ 2.874652862548828e0
+
+
+ 1.247628000000000e0
+ 1.522040128707886e0
+
+
+
+
diff --git a/tests/parsers/test_pw.py b/tests/parsers/test_pw.py
index 780baf6eb..dde35463f 100644
--- a/tests/parsers/test_pw.py
+++ b/tests/parsers/test_pw.py
@@ -95,6 +95,36 @@ def test_pw_default_no_xml(
})
+def test_pw_default_xml_200420(
+ aiida_profile, fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, data_regression
+):
+ """Test a `pw.x` calculation in `scf` mode that produced the XML output with schema of 200420.
+
+ The output is created by running a dead simple SCF calculation for an aluminium structure. This test should test the
+ standard parsing of the stdout content and XML file stored in the standard results node.
+ """
+ name = 'default_xml_200420'
+ entry_point_calc_job = 'quantumespresso.pw'
+ entry_point_parser = 'quantumespresso.pw'
+
+ node = generate_calc_job_node(entry_point_calc_job, fixture_localhost, name, generate_inputs())
+ parser = generate_parser(entry_point_parser)
+ results, calcfunction = parser.parse_from_node(node, store_provenance=False)
+
+ assert calcfunction.is_finished, calcfunction.exception
+ assert calcfunction.is_finished_ok, calcfunction.exit_message
+ assert not orm.Log.objects.get_logs_for(node), [log.message for log in orm.Log.objects.get_logs_for(node)]
+ assert 'output_band' in results
+ assert 'output_parameters' in results
+ assert 'output_trajectory' in results
+
+ data_regression.check({
+ 'output_band': results['output_band'].attributes,
+ 'output_parameters': results['output_parameters'].get_dict(),
+ 'output_trajectory': results['output_trajectory'].attributes,
+ })
+
+
def test_pw_default_xml_190304(
aiida_profile, fixture_localhost, generate_calc_job_node, generate_parser, generate_inputs, data_regression
):
diff --git a/tests/parsers/test_pw/test_pw_default_xml_200420.yml b/tests/parsers/test_pw/test_pw_default_xml_200420.yml
new file mode 100644
index 000000000..e20b478f0
--- /dev/null
+++ b/tests/parsers/test_pw/test_pw_default_xml_200420.yml
@@ -0,0 +1,252 @@
+output_band:
+ array|bands:
+ - 3
+ - 4
+ array|kpoints:
+ - 3
+ - 3
+ array|occupations:
+ - 3
+ - 4
+ array|weights:
+ - 3
+ 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: 6
+ scf_error: 8.612006993690606e-08
+ creator_name: pwscf
+ creator_version: '6.6'
+ dft_exchange_correlation: PBE
+ do_magnetization: false
+ do_not_use_time_reversal: false
+ energy: -308.1140383401864
+ energy_accuracy: 2.3129675933009997e-06
+ energy_accuracy_units: eV
+ energy_ewald: -230.6425546779617
+ energy_ewald_units: eV
+ energy_hartree: 16.95156030434301
+ energy_hartree_units: eV
+ energy_one_electron: 74.67765514038236
+ energy_one_electron_units: eV
+ energy_threshold: 2.85e-08
+ energy_units: eV
+ energy_xc: -169.10069924300697
+ energy_xc_units: eV
+ estimated_ram_per_process: 59.23
+ estimated_ram_per_process_units: MB
+ exit_status: 0
+ fermi_energy: 6.800010606630988
+ fermi_energy_units: eV
+ fft_grid:
+ - 36
+ - 36
+ - 36
+ format_name: QEXSD
+ format_version: 20.04.20
+ has_dipole_correction: false
+ has_electric_field: false
+ init_wall_time_seconds: 1.3
+ 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:
+ - 2
+ - 2
+ - 2
+ 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: 4
+ number_of_bravais_symmetries: 48
+ number_of_electrons: 8.0
+ number_of_k_points: 3
+ number_of_species: 1
+ number_of_spin_components: 1
+ number_of_symmetries: 48
+ occupations: fixed
+ parser_info: aiida-quantumespresso parser pw.x v3.1.0
+ parser_version: 3.1.0
+ parser_warnings: []
+ q_real_space: false
+ rho_cutoff: 3265.366014072
+ rho_cutoff_units: eV
+ scf_iterations: 6
+ smooth_fft_grid:
+ - 32
+ - 32
+ - 32
+ spin_orbit_calculation: false
+ spin_orbit_domag: false
+ starting_magnetization:
+ - 0.0
+ 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'
+ - symmetry_number: 15
+ t_rev: '0'
+ - symmetry_number: 16
+ t_rev: '0'
+ - symmetry_number: 17
+ t_rev: '0'
+ - symmetry_number: 18
+ t_rev: '0'
+ - symmetry_number: 19
+ t_rev: '0'
+ - symmetry_number: 20
+ t_rev: '0'
+ - symmetry_number: 21
+ 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'
+ - symmetry_number: 38
+ t_rev: '0'
+ - symmetry_number: 39
+ t_rev: '0'
+ - symmetry_number: 40
+ t_rev: '0'
+ - symmetry_number: 41
+ t_rev: '0'
+ - symmetry_number: 42
+ t_rev: '0'
+ - symmetry_number: 43
+ t_rev: '0'
+ - symmetry_number: 44
+ t_rev: '0'
+ - symmetry_number: 45
+ t_rev: '0'
+ - symmetry_number: 46
+ t_rev: '0'
+ - symmetry_number: 47
+ t_rev: '0'
+ - symmetry_number: 48
+ t_rev: '0'
+ - symmetry_number: 49
+ t_rev: '0'
+ - symmetry_number: 50
+ t_rev: '0'
+ - symmetry_number: 51
+ t_rev: '0'
+ - symmetry_number: 52
+ 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_number_of_scf_iterations: 6
+ volume: 38.95192982448077
+ wall_time: ' 2.88s '
+ wall_time_seconds: 2.88
+ wfc_cutoff: 408.170751759
+ wfc_cutoff_units: eV
+output_trajectory:
+ array|atomic_species_name:
+ - 2
+ 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_threshold:
+ - 1
+ array|energy_xc:
+ - 1
+ array|positions:
+ - 1
+ - 2
+ - 3
+ array|scf_accuracy:
+ - 6
+ array|scf_iterations:
+ - 1
+ array|steps:
+ - 1
+ symbols:
+ - Si
+ - Si