<div dir="ltr"><span id="gmail-docs-internal-guid-3fcf8f71-7fff-6988-8a18-9ab038e73176"><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Dear Quantum Espresso Community,</span></p><br><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">I am encountering the following error while running cp.x:</span></p><br><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Error in routine ortho (1):</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">ortho went bananas</span></p><br><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(0,0,0);font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">I have searched the forum for similar queries and have taken the following steps, as suggested:</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(0,0,0);font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Performed 5 steps of electronic minimization (CG) while keeping the ions fixed.</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(0,0,0);font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Executed 100 steps of electronic minimization (CG) with ion propagation using the Verlet method, then implemented 20 steps of Gram-Schmidt orthogonalization, as recommended in the forum, but the error persists.</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:10.5pt;font-family:Arial,sans-serif;color:rgb(0,0,0);font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Below is the input file:</span></p><br><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> The input file is as follows:</span><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"><br></span><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"><br></span><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">—----------------------------------------------</span><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"><br></span><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">&control</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  calculation = 'vc-cp',</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  verbosity = 'medium'</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  restart_mode = 'reset_counters',</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  prefix = 't-LGPS'</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  ndr   = 99</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  ndw   = 100</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  nstep  = 1000000,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  iprint = 20,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  isave  = 200,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  dt    = 4.0, </span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  tprnfor=.true.</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  tstress=.true.</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  outdir = './out/'</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  pseudo_dir = './pseudo/'</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">  max_seconds = 258900</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">/</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> &SYSTEM</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ibrav=0,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    nat=50,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ntyp=4,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ecutwfc =50</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ecutrho = 400</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    nr1b = 24</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    nr2b = 24</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    nr3b = 24</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> /</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> &ELECTRONS</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    electron_dynamics='verlet',</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    emass=500</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    emass_cutoff=50.</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    orthogonalization = 'ortho'</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ortho_max=2000,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> /</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> &IONS</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ion_dynamics='verlet',</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ion_temperature='nose',</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    tempw=800,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    fnosep=17,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    nhptyp=1,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> /</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> &CELL</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    cell_dynamics = 'pr',</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    ! cell_velocities='zero'</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline"> /</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">ATOMIC_SPECIES</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    Li 6.941 li_pbe_v1.4.uspp.F.UPF</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    Ge 72.61 Ge.pbe-dn-rrkjus_psl.1.0.0.UPF</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    P 30.974 P.pbe-n-rrkjus_psl.1.0.0.UPF</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">    S 32.065 s_pbe_v1.4.uspp.F.UPF</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">ATOMIC_POSITIONS bohr</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          20.6629841613       3.6851727031      -1.4992719072</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          25.6294468474       0.2068198972       2.4876796336</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -3.9090962454      13.6808669618     -24.2540631665</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           4.5033364786      11.9182959466       2.4393287544</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -9.1511415045       9.8587153964      -3.8555206903</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -4.4780641345      22.3350628366     -30.6024513796</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li         -12.4540717638       5.2233400246       4.2552322764</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          25.4498872639      25.1835852679     -15.5440428254</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           3.3163878083      -5.0262598542       9.5898555111</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          20.1254012244      10.5740998890      19.5990634787</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -5.4424610019      -5.1478405229      14.0528365521</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           6.8803269372      -2.5794607860      39.2906659538</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.7147809433      25.7239506287     -23.6869863403</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          19.7180469419       3.7197648208      -8.2190064894</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          45.6219764294      18.0306173746      28.2250517537</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          13.6031521229      12.0396893060       7.9220733544</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          14.5058639932      13.6933560308      20.6809186836</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          20.3496541866      34.9410938425      11.5657750888</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          16.5279296506      -8.8628640659      12.2217862146</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          11.8672535947       2.4851365590       9.9396249056</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Ge          16.1371368108       6.9288616042       6.6781474971</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Ge           7.8035558984      15.6544271616      21.6722839202</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P           16.3339143747      15.1044255833      14.7138000566</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P            8.0213042647       6.4290406401      26.3639616857</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P           -0.5991364109       7.3229346755      18.8489705091</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P            7.7323253688      -1.2361594807       8.5672437428</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           16.3120544549       2.2180594880      12.0649654776</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -1.4503715965      12.3998758392      11.8736673024</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            4.7167533484       6.4662566526      24.4710057998</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           11.0776880727       6.4835209698      23.8342358828</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            9.0212688766      11.0076693616       3.4492280363</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            8.8049554436       4.7629716243       4.1857924804</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            2.6367097762      14.3368290410      16.7778035429</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           13.1100193775      15.2708284806      17.0409136554</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.3921790825       3.5738540883       4.1840426523</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.2221711550      10.8649945673       3.8569769202</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            2.5783704276       7.2499226893      16.6352393049</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           13.0780378397       6.7988008862      16.6857923376</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            7.9121081766      11.7660392188      11.4031251271</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            7.8720022954       1.9589139085      10.9153629326</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            4.7117014004      14.9061616708      24.3548944516</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           11.5143148960      15.1459828838      24.2743849430</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           16.2499569792       9.8501961145      21.7253180487</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.4982582334       3.9415685832      20.6992026710</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           12.8202097553       7.3014355645       9.1046230488</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            2.7794610588       7.0541679169       8.6433688610</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            7.1138180117       2.3867072141      17.9269693005</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            7.8055865293      12.2832638986      19.3816966388</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           10.8921901977      -0.9102668321       6.7064455191</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            4.7101396537      -1.0886944972       6.6661992774</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">ATOMIC_VELOCITIES a.u</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0000698309       0.0000792631      -0.0003422900</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0002063461       0.0002114736      -0.0006618074</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0004227262       0.0003002353       0.0000751444</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0003488565       0.0008321303       0.0001435217</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0003602942       0.0005845402       0.0000245611</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0000679025       0.0002907511      -0.0000592297</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0000054707      -0.0005644007       0.0004418596</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0001381509       0.0003085050      -0.0001486948</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0001115975      -0.0006806114       0.0003692647</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0003861581      -0.0000473216       0.0002284754</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0001766578       0.0000787968       0.0003755182</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0000457926       0.0005283205      -0.0002147597</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0004277986       0.0000033406       0.0000836259</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0001909116      -0.0001752812       0.0001223873</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0005954392       0.0001163063       0.0001445777</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0001002524      -0.0001657781      -0.0001721950</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li           0.0003533042      -0.0003317028      -0.0002822654</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0005815526       0.0005096475       0.0000063128</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0004181287      -0.0009642189       0.0000545215</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Li          -0.0000669454      -0.0003812628      -0.0001496380</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Ge          -0.0002113678      -0.0001900795       0.0000796607</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Ge          -0.0000584066       0.0000228964      -0.0001564164</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P            0.0000611260      -0.0000179508      -0.0001641624</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P            0.0002426006       0.0002113397      -0.0003106450</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P            0.0000916826       0.0000618899      -0.0002103715</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">P            0.0001123490      -0.0001378150       0.0001608901</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0003405009       0.0000476936      -0.0000496800</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0000593682       0.0000726991      -0.0002546998</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0001560902       0.0000014352       0.0004052510</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0000361195      -0.0001854454      -0.0000066095</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0000331004      -0.0001157779       0.0004227270</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000088210       0.0000217627       0.0001022064</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000501518       0.0002602549       0.0005269034</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0001424763      -0.0002216536       0.0001586439</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0001385147      -0.0002075947       0.0000704887</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0002897404      -0.0002562835      -0.0000966572</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000955363       0.0001673003      -0.0001418044</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000955656       0.0000522339      -0.0001149029</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0001013266      -0.0000168155       0.0002149322</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000610624      -0.0000802707      -0.0000975871</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0001427463       0.0001632752      -0.0001368503</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0001313912       0.0001249096       0.0000464596</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000434355       0.0000705594      -0.0001038769</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0000446181       0.0001304546      -0.0001555198</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000469432       0.0001766856      -0.0000547940</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0001760532       0.0003620971      -0.0000238287</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0002165401      -0.0002389935       0.0002004522</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0000667306       0.0001027468       0.0001472328</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S           -0.0000422543      -0.0001012208      -0.0002995210</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">S            0.0000441956      -0.0001802586      -0.0000871235</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">CELL_PARAMETERS bohr</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">      16.7541810900      -0.2420691300       0.3210000600</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">       0.0257510700      16.4106167400       0.8503890500</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">      -0.3762922200      -1.3259097400      24.7335052800</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">K_POINTS gamma</span></p><br><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">—---------------------------------</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">I would appreciate any help or guidance from the community in resolving this issue. Thank you for your support.</span></p><br><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Best regards,</span></p><p dir="ltr" style="line-height:1.38;margin-top:0pt;margin-bottom:0pt"><span style="font-size:11pt;font-family:Arial,sans-serif;color:rgb(0,0,0);background-color:transparent;font-variant-numeric:normal;font-variant-east-asian:normal;font-variant-alternates:normal;vertical-align:baseline">Vinay</span></p></span><br class="gmail-Apple-interchange-newline"><div><br></div></div>