diff --git "a/datasets/BN/reference/bn.xml" "b/datasets/BN/reference/bn.xml"
new file mode 100644--- /dev/null
+++ "b/datasets/BN/reference/bn.xml"
@@ -0,0 +1,2015 @@
+<?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_210716.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="21.07.16">QEXSD_21.07.16</xml_format>
+    <creator NAME="PWSCF" VERSION="6.8">XML file generated by PWSCF</creator>
+    <created DATE=" 4Oct2023" TIME="17:39: 2">This run was terminated on:  17:39: 2   4 Oct 2023</created>
+    <job></job>
+  </general_info>
+  <parallel_info>
+    <nprocs>8</nprocs>
+    <nthreads>1</nthreads>
+    <ntasks>1</ntasks>
+    <nbgrp>1</nbgrp>
+    <npool>8</npool>
+    <ndiag>1</ndiag>
+  </parallel_info>
+  <input>
+    <control_variables>
+      <title></title>
+      <calculation>nscf</calculation>
+      <restart_mode>from_scratch</restart_mode>
+      <prefix>bn</prefix>
+      <pseudo_dir>../../../pseudo/nc-fr-04_pbe_standard/</pseudo_dir>
+      <outdir>./</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>low</verbosity>
+      <print_every>100000</print_every>
+    </control_variables>
+    <atomic_species ntyp="2">
+      <species name="B">
+        <mass>1.081100000000000e1</mass>
+        <pseudo_file>B.upf</pseudo_file>
+      </species>
+      <species name="N">
+        <mass>1.400670000000000e1</mass>
+        <pseudo_file>N.upf</pseudo_file>
+      </species>
+    </atomic_species>
+    <atomic_structure nat="2" alat="6.833000000000e0" bravais_index="2">
+      <atomic_positions>
+        <atom name="B" index="1">0.000000000000000e0 0.000000000000000e0 0.000000000000000e0</atom>
+        <atom name="N" index="2">1.708250000000000e0 1.708250000000000e0 1.708250000000000e0</atom>
+      </atomic_positions>
+      <cell>
+        <a1>-3.416500000000000e0 0.000000000000000e0 3.416500000000000e0</a1>
+        <a2>0.000000000000000e0 3.416500000000000e0 3.416500000000000e0</a2>
+        <a3>-3.416500000000000e0 3.416500000000000e0 0.000000000000000e0</a3>
+      </cell>
+    </atomic_structure>
+    <dft>
+      <functional>PBE</functional>
+    </dft>
+    <spin>
+      <lsda>false</lsda>
+      <noncolin>false</noncolin>
+      <spinorbit>false</spinorbit>
+    </spin>
+    <bands>
+      <nbnd>20</nbnd>
+      <tot_charge>0.000000000000000e0</tot_charge>
+      <occupations>fixed</occupations>
+    </bands>
+    <basis>
+      <gamma_only>false</gamma_only>
+      <ecutwfc>2.000000000000000e1</ecutwfc>
+      <ecutrho>8.000000000000000e1</ecutrho>
+    </basis>
+    <electron_control>
+      <diagonalization>davidson</diagonalization>
+      <mixing_mode>plain</mixing_mode>
+      <mixing_beta>7.000000000000000e-1</mixing_beta>
+      <conv_thr>4.999999999999999e-14</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>
+      <diago_rmm_ndim>4</diago_rmm_ndim>
+      <diago_rmm_conv>false</diago_rmm_conv>
+      <diago_gs_nblock>16</diago_gs_nblock>
+    </electron_control>
+    <k_points_IBZ>
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+    <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>2.481770000000000e1</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>false</convergence_achieved>
+        <n_scf_steps>1</n_scf_steps>
+        <scf_error>0.000000000000000e0</scf_error>
+      </scf_conv>
+    </convergence_info>
+    <algorithmic_info>
+      <real_space_q>false</real_space_q>
+      <real_space_beta>false</real_space_beta>
+      <uspp>false</uspp>
+      <paw>false</paw>
+    </algorithmic_info>
+    <atomic_species ntyp="2" pseudo_dir="../../../pseudo/nc-fr-04_pbe_standard/">
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+        <pseudo_file>B.upf</pseudo_file>
+      </species>
+      <species name="N">
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+        <pseudo_file>N.upf</pseudo_file>
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+      </cell>
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+    <symmetries>
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+          8.663346569428965e-1 8.889508370401956e-1 9.528057955812406e-1 1.208786109185488e0 1.228962159032879e0
+          1.406394447191271e0 1.659365403086831e0 1.779281976100251e0 1.972913910519302e0 1.978369967024790e0
+          2.023795094275538e0 2.338683097361221e0 2.393957522556113e0 2.451309964471248e0 2.526604058635370e0
+          </eigenvalues>
+        <occupations size="20">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
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+          0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </occupations>
+      </ks_energies>
+      <ks_energies>
+        <k_point weight="3.125000000000e-2">-7.500000000000000e-1 7.500000000000000e-1 7.500000000000000e-1</k_point>
+        <npw>344</npw>
+        <eigenvalues size="20">
+          -2.803579073219024e-1 2.096865238166412e-1 3.716416657723809e-1 3.716416657723824e-1 7.678263475256312e-1
+          7.978863310499876e-1 7.978863310499893e-1 9.156897275045145e-1 1.275584539563673e0 1.286112533582057e0
+          1.286112533582057e0 1.439163544061342e0 1.862415582542391e0 1.862415582542394e0 2.026556375126621e0
+          2.026556375126624e0 2.028114738779002e0 2.078507830419548e0 2.595280860202205e0 2.595280860202220e0
+          </eigenvalues>
+        <occupations size="20">
+          1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 1.000000000000000e0 0.000000000000000e0
+          0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
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+          0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0 0.000000000000000e0
+          </occupations>
+      </ks_energies>
+    </band_structure>
+  </output>
+  <status>0</status>
+  <timing_info>
+    <total label="PWSCF">
+      <cpu>7.725760000000000e-1</cpu>
+      <wall>1.139651060104370e0</wall>
+    </total>
+    <partial label="init_run" calls="1">
+      <cpu>1.321690000000000e-1</cpu>
+      <wall>1.363201141357422e-1</wall>
+    </partial>
+    <partial label="hinit0" calls="1">
+      <cpu>1.261660000000000e-1</cpu>
+      <wall>1.280009746551514e-1</wall>
+    </partial>
+    <partial label="init_vloc" calls="1">
+      <cpu>0.000000000000000e0</cpu>
+      <wall>1.024007797241211e-3</wall>
+    </partial>
+    <partial label="init_us_1" calls="1">
+      <cpu>8.097000000000021e-3</cpu>
+      <wall>8.850097656250000e-3</wall>
+    </partial>
+    <partial label="fft" calls="11">
+      <cpu>8.131999999999994e-2</cpu>
+      <wall>8.133482933044434e-2</wall>
+    </partial>
+    <partial label="potinit" calls="1">
+      <cpu>5.970000000000031e-3</cpu>
+      <wall>6.073951721191406e-3</wall>
+    </partial>
+    <partial label="v_of_rho" calls="1">
+      <cpu>1.839000000000035e-3</cpu>
+      <wall>1.941919326782227e-3</wall>
+    </partial>
+    <partial label="v_xc" calls="1">
+      <cpu>1.794000000000018e-3</cpu>
+      <wall>1.891136169433594e-3</wall>
+    </partial>
+    <partial label="v_h" calls="1">
+      <cpu>3.700000000000925e-5</cpu>
+      <wall>4.100799560546875e-5</wall>
+    </partial>
+    <partial label="wfcinit" calls="1">
+      <cpu>2.699999999999925e-5</cpu>
+      <wall>3.099441528320313e-5</wall>
+    </partial>
+    <partial label="electrons" calls="1">
+      <cpu>4.621560000000001e-1</cpu>
+      <wall>4.757018089294434e-1</wall>
+    </partial>
+    <partial label="c_bands" calls="1">
+      <cpu>4.606380000000001e-1</cpu>
+      <wall>4.741840362548828e-1</wall>
+    </partial>
+    <partial label="init_us_2" calls="8">
+      <cpu>4.450000000000287e-4</cpu>
+      <wall>4.456043243408203e-4</wall>
+    </partial>
+    <partial label="wfcinit:atom" calls="8">
+      <cpu>4.690000000000527e-4</cpu>
+      <wall>4.689693450927734e-4</wall>
+    </partial>
+    <partial label="atomic_wfc" calls="8">
+      <cpu>4.579999999999584e-4</cpu>
+      <wall>4.596710205078125e-4</wall>
+    </partial>
+    <partial label="wfcinit:wfcr" calls="8">
+      <cpu>9.266300000000005e-2</cpu>
+      <wall>9.271287918090820e-2</wall>
+    </partial>
+    <partial label="wfcrot" calls="8">
+      <cpu>9.264700000000003e-2</cpu>
+      <wall>9.270024299621582e-2</wall>
+    </partial>
+    <partial label="rotwfck" calls="8">
+      <cpu>9.262599999999988e-2</cpu>
+      <wall>9.267640113830566e-2</wall>
+    </partial>
+    <partial label="rotwfck:hpsi" calls="8">
+      <cpu>9.087800000000001e-2</cpu>
+      <wall>9.093022346496582e-2</wall>
+    </partial>
+    <partial label="h_psi_bgrp" calls="245">
+      <cpu>2.671640000000020e-1</cpu>
+      <wall>2.749328613281250e-1</wall>
+    </partial>
+    <partial label="h_psi" calls="245">
+      <cpu>2.666609999999995e-1</cpu>
+      <wall>2.744183540344238e-1</wall>
+    </partial>
+    <partial label="h_psi:pot" calls="245">
+      <cpu>2.650810000000003e-1</cpu>
+      <wall>2.727212905883789e-1</wall>
+    </partial>
+    <partial label="vloc_psi" calls="245">
+      <cpu>2.496300000000006e-1</cpu>
+      <wall>2.567293643951416e-1</wall>
+    </partial>
+    <partial label="fftw" calls="6290">
+      <cpu>2.110060000000049e-1</cpu>
+      <wall>2.167043685913086e-1</wall>
+    </partial>
+    <partial label="h_psi:calbec" calls="245">
+      <cpu>9.009999999999408e-3</cpu>
+      <wall>9.317874908447266e-3</wall>
+    </partial>
+    <partial label="calbec" calls="245">
+      <cpu>8.532000000000428e-3</cpu>
+      <wall>8.853673934936523e-3</wall>
+    </partial>
+    <partial label="add_vuspsi" calls="245">
+      <cpu>5.488000000000270e-3</cpu>
+      <wall>5.756855010986328e-3</wall>
+    </partial>
+    <partial label="rotwfck:hc" calls="8">
+      <cpu>4.409999999998027e-4</cpu>
+      <wall>4.398822784423828e-4</wall>
+    </partial>
+    <partial label="rotwfck:diag" calls="8">
+      <cpu>9.540000000000104e-4</cpu>
+      <wall>9.553432464599609e-4</wall>
+    </partial>
+    <partial label="cdiaghg" calls="229">
+      <cpu>8.926399999999957e-2</cpu>
+      <wall>9.348630905151367e-2</wall>
+    </partial>
+    <partial label="rotwfck:evc" calls="8">
+      <cpu>3.120000000000900e-4</cpu>
+      <wall>3.130435943603516e-4</wall>
+    </partial>
+    <partial label="cegterg" calls="16">
+      <cpu>3.114839999999999e-1</cpu>
+      <wall>3.249797821044922e-1</wall>
+    </partial>
+    <partial label="cegterg:init" calls="16">
+      <cpu>9.409999999999696e-4</cpu>
+      <wall>9.679794311523438e-4</wall>
+    </partial>
+    <partial label="cegterg:upda" calls="221">
+      <cpu>1.001499999999933e-2</cpu>
+      <wall>1.037764549255371e-2</wall>
+    </partial>
+    <partial label="g_psi" calls="221">
+      <cpu>3.443000000000085e-3</cpu>
+      <wall>3.597259521484375e-3</wall>
+    </partial>
+    <partial label="cegterg:over" calls="221">
+      <cpu>1.528000000000074e-2</cpu>
+      <wall>1.578426361083984e-2</wall>
+    </partial>
+    <partial label="cegterg:diag" calls="221">
+      <cpu>8.878100000000000e-2</cpu>
+      <wall>9.298253059387207e-2</wall>
+    </partial>
+    <partial label="cegterg:last" calls="152">
+      <cpu>1.372199999999979e-2</cpu>
+      <wall>1.421618461608887e-2</wall>
+    </partial>
+    <partial label="davcio" calls="8">
+      <cpu>5.740000000000745e-4</cpu>
+      <wall>5.741119384765625e-4</wall>
+    </partial>
+    <partial label="ions" calls="1">
+      <cpu>1.000000000028756e-6</cpu>
+      <wall>1.192092895507813e-6</wall>
+    </partial>
+  </timing_info>
+  <closed DATE=" 4 Oct 2023" TIME="17:39: 2"></closed>
+</qes:espresso>