From 1ae4b687c49801b03f6ef0f685157e0d223ee321 Mon Sep 17 00:00:00 2001
From: Sebastiaan Huber <mail@sphuber.net>
Date: Tue, 7 Jun 2022 12:17:24 +0200
Subject: [PATCH] Add implemention of `CalcJobImporter` for `pw.x` calculations

---
 pyproject.toml                                |   4 +
 .../calculations/importers/__init__.py        |   0
 .../calculations/importers/pw.py              |  50 ++
 tests/calculations/importers/test_pw.py       |  26 +
 .../test_pw/test_default/_aiidasubmit.sh      |   8 +
 .../importers/test_pw/test_default/aiida.in   |  27 +
 .../importers/test_pw/test_default/aiida.out  | 837 ++++++++++++++++++
 .../out/aiida.save/data-file-schema.xml       | 821 +++++++++++++++++
 .../test_pw/test_default/pseudo/Si.UPF        |   4 +
 9 files changed, 1777 insertions(+)
 create mode 100644 src/aiida_quantumespresso/calculations/importers/__init__.py
 create mode 100644 src/aiida_quantumespresso/calculations/importers/pw.py
 create mode 100644 tests/calculations/importers/test_pw.py
 create mode 100644 tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh
 create mode 100644 tests/calculations/importers/test_pw/test_default/aiida.in
 create mode 100644 tests/calculations/importers/test_pw/test_default/aiida.out
 create mode 100644 tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml
 create mode 100644 tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF

diff --git a/pyproject.toml b/pyproject.toml
index 1f7454141..dcc273a02 100644
--- a/pyproject.toml
+++ b/pyproject.toml
@@ -87,6 +87,9 @@ aiida-quantumespresso = 'aiida_quantumespresso.cli:cmd_root'
 'quantumespresso.xspectra' = 'aiida_quantumespresso.calculations.xspectra:XspectraCalculation'
 'quantumespresso.open_grid' = 'aiida_quantumespresso.calculations.open_grid:OpenGridCalculation'
 
+[project.entry-points.'aiida.calculations.importers']
+'quantumespresso.pw' = 'aiida_quantumespresso.calculations.importers.pw:PwCalculationImporter'
+
 [project.entry-points.'aiida.data']
 'quantumespresso.force_constants' = 'aiida_quantumespresso.data.force_constants:ForceConstantsData'
 'quantumespresso.hubbard_structure' = 'aiida_quantumespresso.data.hubbard_structure:HubbardStructureData'
@@ -171,6 +174,7 @@ disable = [
     'locally-disabled',
     'logging-format-interpolation',
     'no-else-raise',
+    'too-few-public-methods',
     'too-many-arguments',
     'too-many-ancestors',
     'too-many-branches',
diff --git a/src/aiida_quantumespresso/calculations/importers/__init__.py b/src/aiida_quantumespresso/calculations/importers/__init__.py
new file mode 100644
index 000000000..e69de29bb
diff --git a/src/aiida_quantumespresso/calculations/importers/pw.py b/src/aiida_quantumespresso/calculations/importers/pw.py
new file mode 100644
index 000000000..da45fb95a
--- /dev/null
+++ b/src/aiida_quantumespresso/calculations/importers/pw.py
@@ -0,0 +1,50 @@
+# -*- coding: utf-8 -*-
+""":class:`aiida.engine.processes.calcjobs.importer.CalcJobImporter` implementation for ``PwCalculation``."""
+from __future__ import annotations
+
+import pathlib
+import tempfile
+
+from aiida.engine import CalcJobImporter
+from aiida.orm import AbstractCode, Node, RemoteData
+
+
+class PwCalculationImporter(CalcJobImporter):
+    """:class:`aiida.engine.processes.calcjobs.importer.CalcJobImporter` implementation for ``PwCalculation``.
+
+    This class allows to import a completed ``pw.x`` calculation that was executed without AiiDA, into an AiiDA profile.
+    """
+
+    @staticmethod
+    def parse_remote_data(  # pylint: disable=arguments-differ
+        remote_data: RemoteData,
+        input_file_name: str,
+        code: AbstractCode | None = None,
+        metadata: dict | None = None,
+        pseudo_folder_path: str | None = None,
+    ) -> dict[str, Node | dict]:
+        """Parse the input nodes from the files in the provided ``RemoteData``.
+
+        :param remote_data: the remote data node containing the raw input files.
+        :param input_file_name: the filename of the main Quantum ESPRESSO input file.
+        :param code: Optional ``AbstractCode`` node to attach to the imported node, as if it would have been run with
+            the ``code`` input in a real run.
+        :param metadata: Optional ``metadata`` inputs to set on the imported node, as if it would have been run with
+            the ``metadata`` input in a real run.
+        :returns: a dictionary with the parsed inputs nodes that match the input spec of the associated ``CalcJob``.
+        """
+        from aiida_quantumespresso.tools.pwinputparser import create_builder_from_file
+
+        with tempfile.TemporaryDirectory() as tmppath:
+            dirpath = pathlib.Path(tmppath) / 'folder'
+            with remote_data.get_authinfo().get_transport() as transport:
+                transport.copytree(remote_data.get_remote_path(), dirpath)
+
+            builder = create_builder_from_file(
+                str(dirpath), input_file_name, code, metadata or {}, pseudo_folder_path=pseudo_folder_path
+            )
+
+        inputs = dict(builder)
+        inputs['remote_folder'] = remote_data
+
+        return inputs
diff --git a/tests/calculations/importers/test_pw.py b/tests/calculations/importers/test_pw.py
new file mode 100644
index 000000000..e9b8362d4
--- /dev/null
+++ b/tests/calculations/importers/test_pw.py
@@ -0,0 +1,26 @@
+# -*- coding: utf-8 -*-
+"""Tests for the :class:`aiida_quantumespresso.calculations.importers.pw.PwCalculationImporter` class."""
+from pathlib import Path
+
+from aiida.engine import run
+from aiida.orm import RemoteData
+
+from aiida_quantumespresso.calculations.importers.pw import PwCalculationImporter
+from aiida_quantumespresso.calculations.pw import PwCalculation
+
+
+def test_default(filepath_tests, fixture_code, aiida_localhost):
+    """Test importing a typical completed ``pw.x`` calculation."""
+    aiida_localhost.configure()
+    filepath_remote = Path(filepath_tests) / 'calculations' / 'importers' / 'test_pw' / 'test_default'
+    remote_data = RemoteData(str(filepath_remote), computer=aiida_localhost)
+    input_file_name = 'aiida.in'
+    code = fixture_code('quantumespresso.pw')
+    pseudo_folder_path = filepath_remote / 'pseudo'
+    inputs = PwCalculationImporter().parse_remote_data(
+        remote_data, input_file_name, code, pseudo_folder_path=str(pseudo_folder_path)
+    )
+    results, node = run.get_node(PwCalculation, **inputs)
+    assert node.is_finished_ok
+    assert node.is_imported
+    assert set(results.keys()) == {'output_band', 'output_trajectory', 'output_parameters', 'retrieved'}
diff --git a/tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh b/tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh
new file mode 100644
index 000000000..6b1df084c
--- /dev/null
+++ b/tests/calculations/importers/test_pw/test_default/_aiidasubmit.sh
@@ -0,0 +1,8 @@
+#!/bin/bash
+exec > _scheduler-stdout.txt
+exec 2> _scheduler-stderr.txt
+
+
+
+
+'/home/sph/code/qe/qe-6.6/bin/pw.x' '-in' 'aiida.in'  > 'aiida.out'
diff --git a/tests/calculations/importers/test_pw/test_default/aiida.in b/tests/calculations/importers/test_pw/test_default/aiida.in
new file mode 100644
index 000000000..ab7977b0c
--- /dev/null
+++ b/tests/calculations/importers/test_pw/test_default/aiida.in
@@ -0,0 +1,27 @@
+&CONTROL
+  calculation = 'scf'
+  outdir = './out/'
+  prefix = 'aiida'
+  pseudo_dir = './pseudo/'
+  verbosity = 'high'
+/
+&SYSTEM
+  ecutrho =   2.4000000000d+02
+  ecutwfc =   3.0000000000d+01
+  ibrav = 0
+  nat = 2
+  ntyp = 1
+/
+&ELECTRONS
+/
+ATOMIC_SPECIES
+Si     28.085 Si.UPF
+ATOMIC_POSITIONS angstrom
+Si           0.0000000000       0.0000000000       0.0000000000 
+Si           1.3575000000       1.3575000000       1.3575000000 
+K_POINTS automatic
+2 2 2 0 0 0
+CELL_PARAMETERS angstrom
+      0.0000000000       2.7150000000       2.7150000000
+      2.7150000000       0.0000000000       2.7150000000
+      2.7150000000       2.7150000000       0.0000000000
diff --git a/tests/calculations/importers/test_pw/test_default/aiida.out b/tests/calculations/importers/test_pw/test_default/aiida.out
new file mode 100644
index 000000000..59179f59e
--- /dev/null
+++ b/tests/calculations/importers/test_pw/test_default/aiida.out
@@ -0,0 +1,837 @@
+
+     Program PWSCF v.6.6 starts on 16Aug2022 at 17:46:13 
+
+     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         859     433    127                16889     5985     965
+
+
+
+     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=            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)=   7.255773  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.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    28.08500     Si( 1.00)
+
+     48 Sym. Ops., with inversion, found (24 have fractional translation)
+
+
+                                    s                        frac. trans.
+
+      isym =  1     identity                                     
+
+ cryst.   s( 1) = (     1          0          0      )
+                  (     0          1          0      )
+                  (     0          0          1      )
+
+ cart.    s( 1) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  2     180 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 2) = (     0          1         -1      )
+                  (     1          0         -1      )
+                  (     0          0         -1      )
+
+ cart.    s( 2) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym =  3     180 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s( 3) = (     0         -1          1      )
+                  (     0         -1          0      )
+                  (     1         -1          0      )
+
+ cart.    s( 3) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  4     180 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s( 4) = (    -1          0          0      )
+                  (    -1          0          1      )
+                  (    -1          1          0      )
+
+ cart.    s( 4) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym =  5     180 deg rotation - cart. axis [1,1,0]        
+
+ cryst.   s( 5) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s( 5) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  6     180 deg rotation - cart. axis [1,-1,0]       
+
+ cryst.   s( 6) = (     0         -1          0      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s( 6) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym =  7      90 deg rotation - cart. axis [0,0,-1]       
+
+ cryst.   s( 7) = (     0          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s( 7) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  8      90 deg rotation - cart. axis [0,0,1]        
+
+ cryst.   s( 8) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s( 8) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym =  9     180 deg rotation - cart. axis [1,0,1]        
+
+ cryst.   s( 9) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s( 9) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 10     180 deg rotation - cart. axis [-1,0,1]       
+
+ cryst.   s(10) = (     0          0         -1      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(10) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 11      90 deg rotation - cart. axis [0,1,0]        
+
+ cryst.   s(11) = (     0          0          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(11) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 12      90 deg rotation - cart. axis [0,-1,0]       
+
+ cryst.   s(12) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(12) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 13     180 deg rotation - cart. axis [0,1,1]        
+
+ cryst.   s(13) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(13) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 14     180 deg rotation - cart. axis [0,1,-1]       
+
+ cryst.   s(14) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(14) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 15      90 deg rotation - cart. axis [-1,0,0]       
+
+ cryst.   s(15) = (     0         -1          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(15) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 16      90 deg rotation - cart. axis [1,0,0]        
+
+ cryst.   s(16) = (     0          1         -1      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(16) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 17     120 deg rotation - cart. axis [-1,-1,-1]     
+
+ cryst.   s(17) = (     0          0          1      )
+                  (     1          0          0      )
+                  (     0          1          0      )
+
+ cart.    s(17) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 18     120 deg rotation - cart. axis [-1,1,1]       
+
+ cryst.   s(18) = (     1         -1          0      )
+                  (     0         -1          1      )
+                  (     0         -1          0      )
+
+ cart.    s(18) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 19     120 deg rotation - cart. axis [1,1,-1]       
+
+ cryst.   s(19) = (    -1          1          0      )
+                  (    -1          0          0      )
+                  (    -1          0          1      )
+
+ cart.    s(19) = (  0.0000000  1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 20     120 deg rotation - cart. axis [1,-1,1]       
+
+ cryst.   s(20) = (     0          0         -1      )
+                  (     0          1         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(20) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 21     120 deg rotation - cart. axis [1,1,1]        
+
+ cryst.   s(21) = (     0          1          0      )
+                  (     0          0          1      )
+                  (     1          0          0      )
+
+ cart.    s(21) = (  0.0000000  0.0000000  1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 22     120 deg rotation - cart. axis [-1,1,-1]      
+
+ cryst.   s(22) = (    -1          0          1      )
+                  (    -1          1          0      )
+                  (    -1          0          0      )
+
+ cart.    s(22) = (  0.0000000  0.0000000  1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 23     120 deg rotation - cart. axis [1,-1,-1]      
+
+ cryst.   s(23) = (     1          0         -1      )
+                  (     0          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(23) = (  0.0000000  0.0000000 -1.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 24     120 deg rotation - cart. axis [-1,-1,1]      
+
+ cryst.   s(24) = (     0         -1          0      )
+                  (     1         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(24) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 25     inversion                                    
+
+ cryst.   s(25) = (    -1          0          0      )    f =( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+
+ cart.    s(25) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 26     inv. 180 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(26) = (     0         -1          1      )    f =( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+
+ cart.    s(26) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+
+
+      isym = 27     inv. 180 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(27) = (     0          1         -1      )    f =( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+
+ cart.    s(27) = (  1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 28     inv. 180 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(28) = (     1          0          0      )    f =( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+
+ cart.    s(28) = ( -1.0000000  0.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+
+
+      isym = 29     inv. 180 deg rotation - cart. axis [1,1,0]   
+
+ cryst.   s(29) = (     1          0         -1      )
+                  (     0          1         -1      )
+                  (     0          0         -1      )
+
+ cart.    s(29) = (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 30     inv. 180 deg rotation - cart. axis [1,-1,0]  
+
+ cryst.   s(30) = (     0          1          0      )
+                  (     1          0          0      )
+                  (     0          0          1      )
+
+ cart.    s(30) = (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+
+
+      isym = 31     inv.  90 deg rotation - cart. axis [0,0,-1]  
+
+ cryst.   s(31) = (     0         -1          0      )
+                  (     0         -1          1      )
+                  (     1         -1          0      )
+
+ cart.    s(31) = (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 32     inv.  90 deg rotation - cart. axis [0,0,1]   
+
+ cryst.   s(32) = (    -1          0          1      )
+                  (    -1          0          0      )
+                  (    -1          1          0      )
+
+ cart.    s(32) = (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+
+
+      isym = 33     inv. 180 deg rotation - cart. axis [1,0,1]   
+
+ cryst.   s(33) = (     1         -1          0      )
+                  (     0         -1          0      )
+                  (     0         -1          1      )
+
+ cart.    s(33) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 34     inv. 180 deg rotation - cart. axis [-1,0,1]  
+
+ cryst.   s(34) = (     0          0          1      )
+                  (     0          1          0      )
+                  (     1          0          0      )
+
+ cart.    s(34) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 35     inv.  90 deg rotation - cart. axis [0,1,0]   
+
+ cryst.   s(35) = (     0          0         -1      )
+                  (     1          0         -1      )
+                  (     0          1         -1      )
+
+ cart.    s(35) = (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  (  1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 36     inv.  90 deg rotation - cart. axis [0,-1,0]  
+
+ cryst.   s(36) = (    -1          1          0      )
+                  (    -1          0          1      )
+                  (    -1          0          0      )
+
+ cart.    s(36) = (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+                  ( -1.0000000  0.0000000  0.0000000 )
+
+
+      isym = 37     inv. 180 deg rotation - cart. axis [0,1,1]   
+
+ cryst.   s(37) = (    -1          0          0      )
+                  (    -1          1          0      )
+                  (    -1          0          1      )
+
+ cart.    s(37) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 38     inv. 180 deg rotation - cart. axis [0,1,-1]  
+
+ cryst.   s(38) = (     1          0          0      )
+                  (     0          0          1      )
+                  (     0          1          0      )
+
+ cart.    s(38) = (  1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 39     inv.  90 deg rotation - cart. axis [-1,0,0]  
+
+ cryst.   s(39) = (     0          1         -1      )
+                  (     0          0         -1      )
+                  (     1          0         -1      )
+
+ cart.    s(39) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000 -1.0000000 )
+                  (  0.0000000  1.0000000  0.0000000 )
+
+
+      isym = 40     inv.  90 deg rotation - cart. axis [1,0,0]   
+
+ cryst.   s(40) = (     0         -1          1      )
+                  (     1         -1          0      )
+                  (     0         -1          0      )
+
+ cart.    s(40) = ( -1.0000000  0.0000000  0.0000000 )
+                  (  0.0000000  0.0000000  1.0000000 )
+                  (  0.0000000 -1.0000000  0.0000000 )
+
+
+      isym = 41     inv. 120 deg rotation - cart. axis [-1,-1,-1]
+
+ cryst.   s(41) = (     0          0         -1      )    f =( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+                  (     0         -1          0      )       ( -0.2500000 )
+
+ cart.    s(41) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 42     inv. 120 deg rotation - cart. axis [-1,1,1]  
+
+ cryst.   s(42) = (    -1          1          0      )    f =( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+                  (     0          1          0      )       ( -0.2500000 )
+
+ cart.    s(42) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000 -1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 43     inv. 120 deg rotation - cart. axis [1,1,-1]  
+
+ cryst.   s(43) = (     1         -1          0      )    f =( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+                  (     1          0         -1      )       ( -0.2500000 )
+
+ cart.    s(43) = (  0.0000000 -1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 44     inv. 120 deg rotation - cart. axis [1,-1,1]  
+
+ cryst.   s(44) = (     0          0          1      )    f =( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+                  (    -1          0          1      )       ( -0.2500000 )
+
+ cart.    s(44) = (  0.0000000  1.0000000  0.0000000 )    f =( -0.3535534 )
+                  (  0.0000000  0.0000000  1.0000000 )       ( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 45     inv. 120 deg rotation - cart. axis [1,1,1]   
+
+ cryst.   s(45) = (     0         -1          0      )    f =( -0.2500000 )
+                  (     0          0         -1      )       ( -0.2500000 )
+                  (    -1          0          0      )       ( -0.2500000 )
+
+ cart.    s(45) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 46     inv. 120 deg rotation - cart. axis [-1,1,-1] 
+
+ cryst.   s(46) = (     1          0         -1      )    f =( -0.2500000 )
+                  (     1         -1          0      )       ( -0.2500000 )
+                  (     1          0          0      )       ( -0.2500000 )
+
+ cart.    s(46) = (  0.0000000  0.0000000 -1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 47     inv. 120 deg rotation - cart. axis [1,-1,-1] 
+
+ cryst.   s(47) = (    -1          0          1      )    f =( -0.2500000 )
+                  (     0          0          1      )       ( -0.2500000 )
+                  (     0         -1          1      )       ( -0.2500000 )
+
+ cart.    s(47) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  (  1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000 -1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+      isym = 48     inv. 120 deg rotation - cart. axis [-1,-1,1] 
+
+ cryst.   s(48) = (     0          1          0      )    f =( -0.2500000 )
+                  (    -1          1          0      )       ( -0.2500000 )
+                  (     0          1         -1      )       ( -0.2500000 )
+
+ cart.    s(48) = (  0.0000000  0.0000000  1.0000000 )    f =( -0.3535534 )
+                  ( -1.0000000  0.0000000  0.0000000 )       ( -0.3535534 )
+                  (  0.0000000  1.0000000  0.0000000 )       ( -0.3535534 )
+
+
+   Cartesian axes
+
+     site n.     atom                  positions (alat units)
+         1           Si  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
+         2           Si  tau(   2) = (   0.3535534   0.3535534   0.3535534  )
+
+   Crystallographic axes
+
+     site n.     atom                  positions (cryst. coord.)
+         1           Si  tau(   1) = (  0.0000000  0.0000000  0.0000000  )
+         2           Si  tau(   2) = (  0.2500000  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:    16889 G-vectors     FFT dimensions: (  36,  36,  36)
+
+     Smooth grid:     5985 G-vectors     FFT dimensions: (  32,  32,  32)
+
+     Dynamical RAM for                 wfc:       0.05 MB
+
+     Dynamical RAM for     wfc (w. buffer):       0.18 MB
+
+     Dynamical RAM for           str. fact:       0.26 MB
+
+     Dynamical RAM for           local pot:       0.00 MB
+
+     Dynamical RAM for          nlocal pot:       0.41 MB
+
+     Dynamical RAM for                qrad:       1.24 MB
+
+     Dynamical RAM for          rho,v,vnew:       1.84 MB
+
+     Dynamical RAM for               rhoin:       0.61 MB
+
+     Dynamical RAM for            rho*nmix:       4.12 MB
+
+     Dynamical RAM for           G-vectors:       1.01 MB
+
+     Dynamical RAM for          h,s,v(r/c):       0.00 MB
+
+     Dynamical RAM for          <psi|beta>:       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:      48.45 MB
+
+     Estimated static dynamical RAM per process >      11.98 MB
+
+     Estimated max dynamical RAM per process >      60.43 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        0.6 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        0.7 secs
+
+     total energy              =     -22.64518980 Ry
+     estimated scf accuracy    <       0.09792017 Ry
+
+     iteration #  2     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.22E-03,  avg # of iterations =  1.0
+
+     total cpu time spent up to now is        0.8 secs
+
+     total energy              =     -22.64980764 Ry
+     estimated scf accuracy    <       0.00617979 Ry
+
+     iteration #  3     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  7.72E-05,  avg # of iterations =  3.3
+
+     total cpu time spent up to now is        0.9 secs
+
+     total energy              =     -22.65163482 Ry
+     estimated scf accuracy    <       0.00022785 Ry
+
+     iteration #  4     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  2.85E-06,  avg # of iterations =  2.7
+
+     total cpu time spent up to now is        1.0 secs
+
+     total energy              =     -22.65168638 Ry
+     estimated scf accuracy    <       0.00012375 Ry
+
+     iteration #  5     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.55E-06,  avg # of iterations =  1.7
+
+     total cpu time spent up to now is        1.1 secs
+
+     total energy              =     -22.65170219 Ry
+     estimated scf accuracy    <       0.00000126 Ry
+
+     iteration #  6     ecut=    30.00 Ry     beta= 0.70
+     Davidson diagonalization with overlap
+     ethr =  1.58E-08,  avg # of iterations =  7.3
+
+     total cpu time spent up to now is        1.3 secs
+
+     End of self-consistent calculation
+
+          k = 0.0000 0.0000 0.0000 (   749 PWs)   bands (ev):
+
+    -5.5133   6.5084   6.5084   6.5084
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.3536-0.3536 0.3536 (   754 PWs)   bands (ev):
+
+    -3.1613  -0.5345   5.2785   5.2785
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+          k =-0.7071 0.0000 0.0000 (   740 PWs)   bands (ev):
+
+    -1.3463  -1.3463   3.5876   3.5876
+
+     occupation numbers 
+     1.0000   1.0000   1.0000   1.0000
+
+     highest occupied level (ev):     6.5084
+
+!    total energy              =     -22.65170508 Ry
+     estimated scf accuracy    <       0.00000043 Ry
+
+     The total energy is the sum of the following terms:
+     one-electron contribution =       5.27252544 Ry
+     hartree contribution      =       1.26869376 Ry
+     xc contribution           =     -12.39398055 Ry
+     ewald contribution        =     -16.79894374 Ry
+
+     convergence has been achieved in   6 iterations
+
+     Writing output data file ./out/aiida.save/
+
+     init_run     :      0.23s CPU      0.25s WALL (       1 calls)
+     electrons    :      0.48s CPU      0.65s WALL (       1 calls)
+
+     Called by init_run:
+     wfcinit      :      0.01s CPU      0.01s WALL (       1 calls)
+     wfcinit:atom :      0.00s CPU      0.00s WALL (       3 calls)
+     wfcinit:wfcr :      0.01s CPU      0.01s WALL (       3 calls)
+     potinit      :      0.02s CPU      0.02s WALL (       1 calls)
+     hinit0       :      0.17s CPU      0.17s WALL (       1 calls)
+
+     Called by electrons:
+     c_bands      :      0.12s CPU      0.12s WALL (       6 calls)
+     sum_band     :      0.14s CPU      0.23s WALL (       6 calls)
+     v_of_rho     :      0.10s CPU      0.10s WALL (       7 calls)
+     v_h          :      0.00s CPU      0.00s WALL (       7 calls)
+     v_xc         :      0.09s CPU      0.09s WALL (       7 calls)
+     newd         :      0.14s CPU      0.24s WALL (       7 calls)
+     mix_rho      :      0.01s CPU      0.01s WALL (       6 calls)
+
+     Called by c_bands:
+     init_us_2    :      0.01s CPU      0.01s WALL (      39 calls)
+     cegterg      :      0.10s CPU      0.10s WALL (      18 calls)
+
+     Called by sum_band:
+     sum_band:wei :      0.00s CPU      0.00s WALL (       6 calls)
+     sum_band:loo :      0.02s CPU      0.02s WALL (       6 calls)
+     sum_band:buf :      0.00s CPU      0.00s WALL (      18 calls)
+     sum_band:ini :      0.00s CPU      0.00s 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    :      0.12s CPU      0.20s WALL (       6 calls)
+     addusd:skk   :      0.00s CPU      0.00s WALL (       6 calls)
+     addusd:dgemm :      0.01s CPU      0.08s WALL (       6 calls)
+     addusd:qvan2 :      0.08s CPU      0.08s WALL (       6 calls)
+
+     Called by *egterg:
+     cdiaghg      :      0.00s CPU      0.00s WALL (      72 calls)
+     cegterg:over :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:upda :      0.00s CPU      0.00s WALL (      54 calls)
+     cegterg:last :      0.00s CPU      0.00s WALL (      47 calls)
+     h_psi        :      0.10s CPU      0.10s WALL (      75 calls)
+     s_psi        :      0.01s CPU      0.01s WALL (      75 calls)
+     g_psi        :      0.00s CPU      0.00s WALL (      54 calls)
+
+     Called by h_psi:
+     h_psi:calbec :      0.01s CPU      0.01s WALL (      75 calls)
+     vloc_psi     :      0.08s CPU      0.08s WALL (      75 calls)
+     add_vuspsi   :      0.01s CPU      0.01s WALL (      75 calls)
+
+     General routines
+     calbec       :      0.01s CPU      0.01s WALL (      93 calls)
+     fft          :      0.05s CPU      0.05s WALL (      89 calls)
+     ffts         :      0.00s CPU      0.00s WALL (      13 calls)
+     fftw         :      0.08s CPU      0.09s WALL (     584 calls)
+     interpolate  :      0.01s CPU      0.01s WALL (       7 calls)
+
+
+     PWSCF        :      1.06s CPU      1.27s WALL
+
+
+   This run was terminated on:  17:46:14  16Aug2022            
+
+=------------------------------------------------------------------------------=
+   JOB DONE.
+=------------------------------------------------------------------------------=
diff --git a/tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml b/tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml
new file mode 100644
index 000000000..d03e7e011
--- /dev/null
+++ b/tests/calculations/importers/test_pw/test_default/out/aiida.save/data-file-schema.xml
@@ -0,0 +1,821 @@
+<?xml version="1.0" encoding="UTF-8"?>
+<qes:espresso xsi:schemaLocation="http://www.quantum-espresso.org/ns/qes/qes-1.0 http://www.quantum-espresso.org/ns/qes/qes_200420.xsd" Units="Hartree atomic units" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:qes="http://www.quantum-espresso.org/ns/qes/qes-1.0">
+  <!--All quantities are in Hartree atomic units unless otherwise specified-->
+  <general_info>
+    <xml_format NAME="QEXSD" VERSION="20.04.20">QEXSD_20.04.20</xml_format>
+    <creator NAME="PWSCF" VERSION="6.6">XML file generated by PWSCF</creator>
+    <created DATE="16Aug2022" TIME="17:46:14">This run was terminated on:  17:46:14  16 Aug 2022</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>1</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>1</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>scf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>aiida</prefix>
+      <pseudo_dir>./pseudo/</pseudo_dir>
+      <outdir>./out/</outdir>
+      <stress>false</stress>
+      <forces>false</forces>
+      <wf_collect>true</wf_collect>
+      <disk_io>low</disk_io>
+      <max_seconds>10000000</max_seconds>
+      <nstep>1</nstep>
+      <etot_conv_thr>5.000000000000000e-5</etot_conv_thr>
+      <forc_conv_thr>5.000000000000000e-4</forc_conv_thr>
+      <press_conv_thr>5.000000000000000e-1</press_conv_thr>
+      <verbosity>high</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="1">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>0.000000000000000e0 5.130606428358965e0 5.130606428358965e0</a1>
+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>5.000000000000000e-7</conv_thr>
+      <mixing_ndim>8</mixing_ndim>
+      <max_nstep>100</max_nstep>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <tq_smoothing>false</tq_smoothing>
+      <tbeta_smoothing>false</tbeta_smoothing>
+      <diago_thr_init>0.000000000000000e0</diago_thr_init>
+      <diago_full_acc>false</diago_full_acc>
+      <diago_cg_maxiter>20</diago_cg_maxiter>
+      <diago_ppcg_maxiter>20</diago_ppcg_maxiter>
+    </electron_control>
+    <k_points_IBZ>
+      <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+    </k_points_IBZ>
+    <ion_control>
+      <ion_dynamics>none</ion_dynamics>
+      <upscale>1.000000000000000e2</upscale>
+      <remove_rigid_rot>false</remove_rigid_rot>
+      <refold_pos>false</refold_pos>
+    </ion_control>
+    <cell_control>
+      <cell_dynamics>none</cell_dynamics>
+      <pressure>0.000000000000000e0</pressure>
+      <wmass>5.617000000000001e1</wmass>
+      <cell_factor>0.000000000000000e0</cell_factor>
+      <fix_volume>false</fix_volume>
+      <fix_area>false</fix_area>
+      <isotropic>false</isotropic>
+    </cell_control>
+    <symmetry_flags>
+      <nosym>false</nosym>
+      <nosym_evc>false</nosym_evc>
+      <noinv>false</noinv>
+      <no_t_rev>false</no_t_rev>
+      <force_symmorphic>false</force_symmorphic>
+      <use_all_frac>false</use_all_frac>
+    </symmetry_flags>
+  </input>
+  <output>
+    <convergence_info>
+      <scf_conv>
+        <convergence_achieved>true</convergence_achieved>
+        <n_scf_steps>6</n_scf_steps>
+        <scf_error>2.157273140723630e-7</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>true</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="1" pseudo_dir="./pseudo/">
+      <species name="Si">
+        <mass>2.808500000000000e1</mass>
+        <pseudo_file>Si.pbe-n-rrkjus_psl.1.0.0.UPF</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="7.255773194184e0">
+      <atomic_positions>
+        <atom name="Si" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="Si" index="2">2.565303214179483e0 2.565303214179483e0 2.565303214179483e0</atom>
+      </atomic_positions>
+      <cell>
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+        <a2>5.130606428358965e0 0.000000000000000e0 5.130606428358965e0</a2>
+        <a3>5.130606428358965e0 5.130606428358965e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <symmetries>
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+      <nrot>48</nrot>
+      <space_group>0</space_group>
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+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.499999999999998e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.499999999999998e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.499999999999998e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [-1,0,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [0,-1,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 180 deg rotation - cart. axis [0,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [-1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv.  90 deg rotation - cart. axis [1,0,0]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          -1.000000000000000e0 -1.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          1 2
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.499999999999998e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.499999999999998e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
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+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
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+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.499999999999998e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
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+        <fractional_translation>-2.499999999999998e-1 -2.500000000000000e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [1,-1,-1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          -1.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.500000000000000e-1 -2.499999999999998e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+      <symmetry>
+        <info name="inv. 120 deg rotation - cart. axis [-1,-1,1]" class="not found">crystal_symmetry</info>
+        <rotation rank="2" dims="3 3" order="F">
+          0.000000000000000e0 -1.000000000000000e0 0.000000000000000e0
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 -1.000000000000000e0
+          </rotation>
+        <fractional_translation>-2.500000000000000e-1 -2.499999999999998e-1 -2.500000000000000e-1</fractional_translation>
+        <equivalent_atoms nat="2" size="2">
+          2 1
+          </equivalent_atoms>
+      </symmetry>
+    </symmetries>
+    <basis_set>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>1.500000000000000e1</ecutwfc>
+      <ecutrho>1.200000000000000e2</ecutrho>
+      <fft_grid nr1="36" nr2="36" nr3="36"></fft_grid>
+      <fft_smooth nr1="32" nr2="32" nr3="32"></fft_smooth>
+      <fft_box nr1="36" nr2="36" nr3="36"></fft_box>
+      <ngm>16889</ngm>
+      <ngms>5985</ngms>
+      <npwx>754</npwx>
+      <reciprocal_lattice>
+        <b1>-7.071067811865476e-1 7.071067811865476e-1 7.071067811865476e-1</b1>
+        <b2>7.071067811865476e-1 -7.071067811865476e-1 7.071067811865476e-1</b2>
+        <b3>7.071067811865476e-1 7.071067811865476e-1 -7.071067811865476e-1</b3>
+      </reciprocal_lattice>
+    </basis_set>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <magnetization>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <total>0.000000000000000e0</total>
+      <absolute>0.000000000000000e0</absolute>
+      <do_magnetization>false</do_magnetization>
+    </magnetization>
+    <total_energy>
+      <etot>-1.132585254166216e1</etot>
+      <eband>5.044295977967979e-1</eband>
+      <ehart>6.343468785911352e-1</ehart>
+      <vtxc>-3.401176379415241e0</vtxc>
+      <etxc>-6.196990274134051e0</etxc>
+      <ewald>-8.399471868301120e0</ewald>
+    </total_energy>
+    <band_structure>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+      <nbnd>4</nbnd>
+      <nelec>8.000000000000000e0</nelec>
+      <num_of_atomic_wfc>8</num_of_atomic_wfc>
+      <wf_collected>true</wf_collected>
+      <fermi_energy>2.391793687510027e-1</fermi_energy>
+      <highestOccupiedLevel>2.391793687510027e-1</highestOccupiedLevel>
+      <starting_k_points>
+        <monkhorst_pack nk1="2" nk2="2" nk3="2" k1="0" k2="0" k3="0">Monkhorst-Pack</monkhorst_pack>
+      </starting_k_points>
+      <nks>3</nks>
+      <occupations_kind>fixed</occupations_kind>
+      <ks_energies>
+        <k_point weight="2.500000000000e-1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>749</npw>
+        <eigenvalues size="4">
+          -2.026115550996772e-1 2.391793616174311e-1 2.391793679905479e-1 2.391793687510027e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="1.000000000000e0">-3.535533905932738e-1 -3.535533905932738e-1 3.535533905932738e-1</k_point>
+        <npw>754</npw>
+        <eigenvalues size="4">
+          -1.161763621971639e-1 -1.964147711959248e-2 1.939821478291242e-1 1.939821485927394e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="7.500000000000e-1">-7.071067811865476e-1 0.000000000000000e0 0.000000000000000e0</k_point>
+        <npw>740</npw>
+        <eigenvalues size="4">
+          -4.947550317664660e-2 -4.947550315185454e-2 1.318431704123814e-1 1.318431757519392e-1
+          </eigenvalues>
+        <occupations size="4">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>1.059492000000000e0</cpu>
+      <wall>1.266875982284546e0</wall>
+    </total>
+    <partial label="electrons" calls="1">
+      <cpu>4.827030000000000e-1</cpu>
+      <wall>6.529891490936279e-1</wall>
+    </partial>
+  </timing_info>
+  <closed DATE="16 Aug 2022" TIME="17:46:14"></closed>
+</qes:espresso>
diff --git a/tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF b/tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF
new file mode 100644
index 000000000..f5a618f3b
--- /dev/null
+++ b/tests/calculations/importers/test_pw/test_default/pseudo/Si.UPF
@@ -0,0 +1,4 @@
+<UPF version="2.0.1"><PP_HEADER
+element="Si"
+z_valence="4.0"
+/></UPF>