mirror of https://github.com/abinit/abinit.git
90 lines
8.2 KiB
XML
90 lines
8.2 KiB
XML
<?xml version="1.0" encoding="utf-8"?>
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<!DOCTYPE abinitRun SYSTEM "extras/post_processing/abinitRun.dtd">
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<abinitRun>
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<dataSet>
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<scfcvLoop>
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<initialConditions>
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<geometry>
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<rprimd x1=" 0.00000000E+00" x2=" 5.20000000E+00" x3=" 5.20000000E+00" y1=" 5.20000000E+00" y2=" 0.00000000E+00" y3=" 5.20000000E+00" z1=" 5.20000000E+00" z2=" 5.20000000E+00" z3=" 0.00000000E+00" />
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<position atom="a_1_1" x=" 0.00000000E+00" y=" 0.00000000E+00" z=" 0.00000000E+00" />
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<position atom="a_1_2" x=" 2.60000000E+00" y=" 2.60000000E+00" z=" 2.60000000E+00" />
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</geometry>
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</initialConditions>
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<scfcvStep eTotal=" -8.7062495241E+00" deltaETotal=" -8.70624952E+00" maxResid=" 3.21522807E-04" potResid=" 1.90249325E-01" />
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<scfcvStep eTotal=" -8.7071360053E+00" deltaETotal=" -8.86481285E-04" maxResid=" 9.35859855E-10" potResid=" 4.45025964E-03" />
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<scfcvStep eTotal=" -8.7071547431E+00" deltaETotal=" -1.87377921E-05" maxResid=" 3.12290263E-08" potResid=" 7.27443979E-05" />
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<scfcvStep eTotal=" -8.7071548897E+00" deltaETotal=" -1.46595518E-07" maxResid=" 7.87528023E-10" potResid=" 2.16894909E-06" />
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<scfcvStep eTotal=" -8.7071548987E+00" deltaETotal=" -8.92580587E-09" maxResid=" 1.14916703E-10" potResid=" 7.47104081E-08" />
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<scfcvStep eTotal=" -8.7071548991E+00" deltaETotal=" -4.61334082E-10" maxResid=" 5.21881504E-12" potResid=" 4.18324467E-11" />
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<scfcvStep eTotal=" -8.7071548991E+00" deltaETotal=" 1.95399252E-13" maxResid=" 5.55887385E-16" potResid=" 1.92837661E-13" />
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<scfcvStep eTotal=" -8.7071548991E+00" deltaETotal=" 3.19744231E-14" maxResid=" 5.49826635E-18" potResid=" 7.58371410E-16" />
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<status cvState="Ok" stop-criterion="toldfe" />
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<finalConditions>
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<energy type="direct" kinetic=" 2.77579730E+00" local=" -2.39277596E+00" non-local=" 2.10285078E+00" ewald=" -8.28738161E+00" chempot=" 0.00000000E+00" hartree=" 4.91482582E-01" core=" 8.15811232E-02" xc=" -3.47870912E+00" total=" -8.70715490E+00" />
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</finalConditions>
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</scfcvLoop>
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<scfcvLoop>
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<initialConditions>
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<geometry>
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<rprimd x1=" 0.00000000E+00" x2=" 5.17061273E+00" x3=" 5.17061273E+00" y1=" 5.17061273E+00" y2=" 0.00000000E+00" y3=" 5.17061273E+00" z1=" 5.17061273E+00" z2=" 5.17061273E+00" z3=" 0.00000000E+00" />
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<position atom="a_1_1" x=" -6.95966519E-24" y=" 6.95966519E-24" z=" -3.26893365E-23" />
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<position atom="a_1_2" x=" 2.58530637E+00" y=" 2.58530637E+00" z=" 2.58530637E+00" />
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</geometry>
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</initialConditions>
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<scfcvStep eTotal=" -8.7078761258E+00" deltaETotal=" -8.70787613E+00" maxResid=" 7.97425396E-10" potResid=" 4.50122371E-03" />
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<scfcvStep eTotal=" -8.7078968032E+00" deltaETotal=" -2.06774505E-05" maxResid=" 3.27599965E-12" potResid=" 2.49253016E-04" />
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<scfcvStep eTotal=" -8.7078976834E+00" deltaETotal=" -8.80140000E-07" maxResid=" 4.34598050E-09" potResid=" 1.77929258E-06" />
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<scfcvStep eTotal=" -8.7078976858E+00" deltaETotal=" -2.45014853E-09" maxResid=" 6.80945770E-12" potResid=" 2.30405550E-09" />
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<scfcvStep eTotal=" -8.7078976858E+00" deltaETotal=" -3.46744855E-12" maxResid=" 1.57993854E-14" potResid=" 3.57129300E-12" />
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<scfcvStep eTotal=" -8.7078976858E+00" deltaETotal=" -1.29674049E-13" maxResid=" 8.19468635E-17" potResid=" 2.71828640E-14" />
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<status cvState="Ok" stop-criterion="toldfe" />
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<finalConditions>
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<energy type="direct" kinetic=" 2.79878159E+00" local=" -2.35830713E+00" non-local=" 2.10796054E+00" ewald=" -8.33448308E+00" chempot=" 0.00000000E+00" hartree=" 4.83880276E-01" core=" 8.29800471E-02" xc=" -3.48870992E+00" total=" -8.70789769E+00" />
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</finalConditions>
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</scfcvLoop>
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<scfcvLoop>
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<initialConditions>
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<geometry>
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<rprimd x1=" 0.00000000E+00" x2=" 5.11742570E+00" x3=" 5.11742570E+00" y1=" 5.11742570E+00" y2=" 0.00000000E+00" y3=" 5.11742570E+00" z1=" 5.11742570E+00" z2=" 5.11742570E+00" z3=" 0.00000000E+00" />
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<position atom="a_1_1" x=" -2.56561471E-23" y=" 2.56561471E-23" z=" -5.11211525E-23" />
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<position atom="a_1_2" x=" 2.55871285E+00" y=" 2.55871285E+00" z=" 2.55871285E+00" />
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</geometry>
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</initialConditions>
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<scfcvStep eTotal=" -8.7082659834E+00" deltaETotal=" -8.70826598E+00" maxResid=" 8.09571764E-10" potResid=" 1.43974235E-02" />
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<scfcvStep eTotal=" -8.7083311730E+00" deltaETotal=" -6.51895996E-05" maxResid=" 8.23736058E-12" potResid=" 7.58853587E-04" />
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<scfcvStep eTotal=" -8.7083338136E+00" deltaETotal=" -2.64065482E-06" maxResid=" 1.34086905E-08" potResid=" 5.11848502E-06" />
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<scfcvStep eTotal=" -8.7083338206E+00" deltaETotal=" -6.97779790E-09" maxResid=" 1.80150671E-11" potResid=" 6.33969351E-09" />
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<scfcvStep eTotal=" -8.7083338206E+00" deltaETotal=" -8.11084533E-12" maxResid=" 4.55257485E-14" potResid=" 1.05067569E-11" />
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<scfcvStep eTotal=" -8.7083338206E+00" deltaETotal=" -2.07833750E-13" maxResid=" 2.78588646E-16" potResid=" 8.28107123E-14" />
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<status cvState="Ok" stop-criterion="toldfe" />
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<finalConditions>
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<energy type="direct" kinetic=" 2.84151334E+00" local=" -2.29630384E+00" non-local=" 2.11918159E+00" ewald=" -8.42110602E+00" chempot=" 0.00000000E+00" hartree=" 4.70007534E-01" core=" 8.55943452E-02" xc=" -3.50722077E+00" total=" -8.70833382E+00" />
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</finalConditions>
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</scfcvLoop>
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<scfcvLoop>
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<initialConditions>
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<geometry>
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<rprimd x1=" 0.00000000E+00" x2=" 5.12925039E+00" x3=" 5.12925039E+00" y1=" 5.12925039E+00" y2=" 0.00000000E+00" y3=" 5.12925039E+00" z1=" 5.12925039E+00" z2=" 5.12925039E+00" z3=" 0.00000000E+00" />
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<position atom="a_1_1" x=" -2.28589218E-23" y=" 2.28589218E-23" z=" -4.87081671E-23" />
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<position atom="a_1_2" x=" 2.56462519E+00" y=" 2.56462519E+00" z=" 2.56462519E+00" />
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</geometry>
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</initialConditions>
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<scfcvStep eTotal=" -8.7083559553E+00" deltaETotal=" -8.70835596E+00" maxResid=" 3.68112173E-11" potResid=" 7.12350135E-04" />
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<scfcvStep eTotal=" -8.7083593346E+00" deltaETotal=" 2.00728323E-13" maxResid=" 1.52072557E-15" potResid=" 3.05955786E-13" />
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<scfcvStep eTotal=" -8.7083593346E+00" deltaETotal=" -1.24344979E-14" maxResid=" 3.73729844E-18" potResid=" 1.36611263E-15" />
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<status cvState="Ok" stop-criterion="toldfe" />
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<finalConditions>
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<energy type="direct" kinetic=" 2.83190101E+00" local=" -2.31006272E+00" non-local=" 2.11643860E+00" ewald=" -8.40169247E+00" chempot=" 0.00000000E+00" hartree=" 4.73115704E-01" core=" 8.50037356E-02" xc=" -3.50306320E+00" total=" -8.70835933E+00" />
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</finalConditions>
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</scfcvLoop>
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<geometryMinimisation type="bfgs">
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<status cvState="Failed" stop-criterion="tolmxf" />
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</geometryMinimisation>
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</dataSet>
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<!-- timeInfo markup : cpu and wall attributes are given in seconds. -->
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<timeInfo day="10" month="11" year="2020" cpu=" 0.65091501921415329" wall=" 0.67591951299999997" />
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</abinitRun>
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