abinit-data 7.8.2-2 / usr / share / abinit / psp / Al.LDA

<?xml version="1.0"?>
<paw_setup version="0.6">
  <!-- Aluminium setup for the Projector Augmented Wave method. -->
  <!-- Units: Hartree and Bohr radii.                           -->
  <atom symbol="Al" Z="13" core="10.0" valence="3"/>
  <xc_functional type="LDA" name="PW"/>
  <generator type="scalar-relativistic" name="gpaw-0.4.2039">
    Frozen core: [Ne]
  </generator>
  <ae_energy kinetic="241.907748" xc="-17.475820"
             electrostatic="-466.184455" total="-241.752526"/>
  <core_energy kinetic="238.994859"/>
  <valence_states>
    <state n="3" l="0" f="2"  rc="2.050" e="-0.28773" id="Al-3s"/>
    <state n="3" l="1" f="1"  rc="2.050" e="-0.10229" id="Al-3p"/>
    <state       l="0"        rc="2.050" e=" 0.71227" id="Al-s1"/>
    <state       l="1"        rc="2.050" e=" 0.89771" id="Al-p1"/>
    <state       l="2"        rc="2.050" e=" 0.00000" id="Al-d1"/>
  </valence_states>
  <radial_grid eq="r=a*i/(n-i)" a="0.400000" n="450" istart="0" iend="449" id="g1"/>
  <shape_function type="gauss" rc="6.482669203345e-01"/>
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6.545967752461e-02 5.926500010115e-02 5.333034886626e-02 4.767796535497e-02 4.232967944320e-02 3.730642804982e-02 3.262764819966e-02 2.831051677363e-02 2.436900331815e-02 2.081269502081e-02 1.764534408127e-02 1.486307684108e-02 1.245219071828e-02 1.038644863961e-02 8.623760548908e-03 7.126140588118e-03 5.859430796402e-03 4.793030955689e-03 3.899635559051e-03 3.154978790097e-03 2.537588312971e-03 2.028548583374e-03 1.611274301242e-03 1.271294535193e-03 9.960479574255e-04 7.746895356744e-04 5.979089360893e-04 4.577607980441e-04 3.475069492779e-04 2.614705381797e-04 1.949019702442e-04 1.438564487051e-04 1.050828361631e-04 7.592347577696e-05 5.422453844515e-05 3.825639749298e-05 2.664347578131e-05 1.830296281216e-05 1.239176213334e-05 8.261002727924e-06 5.417432471414e-06 3.491007231485e-06 2.207995562138e-06 1.368935695113e-06 8.308078497623e-07 4.928196838597e-07 2.852446644715e-07 1.608007257089e-07 8.810813845725e-08 4.681931892665e-08 2.406763111261e-08 1.193546477622e-08 5.692531819650e-09 2.602188443300e-09 1.135712110694e-09 4.712146854777e-10 1.849609204266e-10 6.830768322124e-11 2.358796951928e-11 7.562758633977e-12 2.233313825443e-12 6.018837153291e-13 1.464872209816e-13 3.180966992984e-14 6.077668754491e-15 1.005397619345e-15 1.413386159454e-16 1.652379288556e-17 1.566658531672e-18 1.169989587270e-19 6.653018282584e-21 2.769615336120e-22 8.065400410851e-24 1.558859127048e-25 1.882030770736e-27 1.323521866797e-29 5.001282984336e-32 9.247082298686e-35 7.494445084530e-38 2.333531115645e-41 2.369010835297e-45 6.334819433501e-50 3.318133094002e-55 2.169009072756e-61 8.005295821004e-69 1.040782541197e-77 
  </pseudo_core_kinetic_energy_density>
  <ae_partial_wave state="Al-3s" grid="g1">
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  </ae_partial_wave>
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4.360388909417e-01 4.399290549484e-01 4.437660259360e-01 4.475527616053e-01 4.512933970473e-01 4.549932916795e-01 4.586590308891e-01 4.622983610794e-01 4.659200296803e-01 4.695334923594e-01 4.731484375105e-01 4.767740622468e-01 4.804180134665e-01 4.840848806366e-01 4.877740918378e-01 4.914850712556e-01 4.952172445257e-01 4.989700443373e-01 5.027429162841e-01 5.065353249534e-01 5.103467602445e-01 5.141767439116e-01 5.180248363308e-01 5.218906434963e-01 5.257738242590e-01 5.296740978319e-01 5.335912516025e-01 5.375251493106e-01 5.414757396765e-01 5.454430655976e-01 5.494272740731e-01 5.534286270718e-01 5.574475136269e-01 5.614844635267e-01 5.655401630830e-01 5.696154735923e-01 5.737114532822e-01 5.778293837461e-01 5.819708021426e-01 5.861375407715e-01 5.903317760593e-01 5.945560895167e-01 5.988135438881e-01 6.031077785481e-01 6.074431292424e-01 6.118247785953e-01 6.162589454821e-01 6.207531235053e-01 6.253163815524e-01 6.299597429473e-01 6.346966642827e-01 6.395436410028e-01 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  </projector_function>
  <kinetic_energy_differences> 
     9.548475423963e-01 0.000000000000e+00 -6.270780268138e-01 0.000000000000e+00 0.000000000000e+00 
     0.000000000000e+00 3.991846008068e-01 0.000000000000e+00 -1.404411364367e-01 0.000000000000e+00 
     -6.270780268138e-01 0.000000000000e+00 -1.206059432108e-01 0.000000000000e+00 0.000000000000e+00 
     0.000000000000e+00 -1.404411364367e-01 0.000000000000e+00 6.321237281771e-02 0.000000000000e+00 
     0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 7.896995633472e-02 
  </kinetic_energy_differences>
  <exact_exchange_X_matrix>
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  </exact_exchange_X_matrix>
  <exact_exchange core-core="-17.316218"/>
</paw_setup>