quantum-espresso/PHonon/examples/GRID_example/reference_3/alas.dyn2.xml

521 lines
21 KiB
XML

<?xml version="1.0"?>
<?iotk version="1.2.0"?>
<?iotk file_version="1.0"?>
<?iotk binary="F"?>
<?iotk qe_syntax="F"?>
<Root>
<GEOMETRY_INFO>
<NUMBER_OF_TYPES type="integer" size="1">
2
</NUMBER_OF_TYPES>
<NUMBER_OF_ATOMS type="integer" size="1">
2
</NUMBER_OF_ATOMS>
<BRAVAIS_LATTICE_INDEX type="integer" size="1">
2
</BRAVAIS_LATTICE_INDEX>
<SPIN_COMPONENTS type="integer" size="1">
1
</SPIN_COMPONENTS>
<CELL_DIMENSIONS type="real" size="6">
1.050000000000000E+001
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
</CELL_DIMENSIONS>
<AT type="real" size="9" columns="3">
-5.000000000000000E-001 0.000000000000000E+000 5.000000000000000E-001
0.000000000000000E+000 5.000000000000000E-001 5.000000000000000E-001
-5.000000000000000E-001 5.000000000000000E-001 0.000000000000000E+000
</AT>
<BG type="real" size="9" columns="3">
-1.000000000000000E+000 -1.000000000000000E+000 1.000000000000000E+000
1.000000000000000E+000 1.000000000000000E+000 1.000000000000000E+000
-1.000000000000000E+000 1.000000000000000E+000 -1.000000000000000E+000
</BG>
<UNIT_CELL_VOLUME_AU type="real" size="1">
2.894062500000000E+002
</UNIT_CELL_VOLUME_AU>
<TYPE_NAME.1 type="character" size="1" len="3">
Al
</TYPE_NAME.1>
<MASS.1 type="real" size="1">
2.698000000000000E+001
</MASS.1>
<TYPE_NAME.2 type="character" size="1" len="3">
As
</TYPE_NAME.2>
<MASS.2 type="real" size="1">
7.492000000000000E+001
</MASS.2>
<ATOM.1 SPECIES="Al " INDEX="1" TAU="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000"/>
<ATOM.2 SPECIES="As " INDEX="2" TAU="2.500000000000000E-001 2.500000000000000E-001 2.500000000000000E-001"/>
<NUMBER_OF_Q type="integer" size="1">
8
</NUMBER_OF_Q>
</GEOMETRY_INFO>
<DYNAMICAL_MAT_.1>
<Q_POINT type="real" size="3" columns="3">
-2.500000000000000E-001 2.500000000000000E-001 -2.500000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.320283481680542E-001, 0.000000000000000E+000
-2.547051669554334E-002, 0.000000000000000E+000
2.547051669554334E-002, 0.000000000000000E+000
-2.547051669554334E-002, 0.000000000000000E+000
2.320283481680542E-001, 0.000000000000000E+000
-2.547051669554334E-002, 0.000000000000000E+000
2.547051669554334E-002, 0.000000000000000E+000
-2.547051669554332E-002, 0.000000000000000E+000
2.320283481680542E-001, 0.000000000000000E+000
</PHI.1.1>
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-1.650864885209992E-001,-5.849060175274917E-002
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2.947020683211828E-002,-4.600710449457696E-002
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-1.650864885209992E-001,-5.849060175274917E-002
-2.947020683211828E-002, 4.600710449457696E-002
2.947020683211828E-002,-4.600710449457696E-002
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-1.650864885209992E-001,-5.849060175274917E-002
</PHI.1.2>
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-1.650864885209992E-001, 5.849060175274917E-002
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2.947020683211828E-002, 4.600710449457696E-002
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-1.650864885209992E-001, 5.849060175274917E-002
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2.947020683211828E-002, 4.600710449457696E-002
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</PHI.2.1>
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2.311421309123659E-001, 0.000000000000000E+000
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2.106429163021853E-002, 0.000000000000000E+000
-2.106429163021850E-002, 0.000000000000000E+000
2.311421309123659E-001, 0.000000000000000E+000
-2.106429163021853E-002, 0.000000000000000E+000
2.106429163021850E-002, 0.000000000000000E+000
-2.106429163021853E-002, 0.000000000000000E+000
2.311421309123659E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.1>
<DYNAMICAL_MAT_.2>
<Q_POINT type="real" size="3" columns="3">
2.500000000000000E-001 -2.500000000000000E-001 2.500000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.320283481680542E-001,-0.000000000000000E+000
-2.547051669554334E-002,-0.000000000000000E+000
2.547051669554334E-002,-0.000000000000000E+000
-2.547051669554334E-002,-0.000000000000000E+000
2.320283481680542E-001,-0.000000000000000E+000
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2.547051669554334E-002,-0.000000000000000E+000
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2.320283481680542E-001,-0.000000000000000E+000
</PHI.1.1>
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2.947020683211828E-002, 4.600710449457696E-002
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2.947020683211828E-002, 4.600710449457696E-002
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</PHI.1.2>
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2.947020683211828E-002,-4.600710449457696E-002
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-1.650864885209992E-001,-5.849060175274917E-002
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2.947020683211828E-002,-4.600710449457696E-002
-2.947020683211828E-002, 4.600710449457696E-002
-1.650864885209992E-001,-5.849060175274917E-002
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.311421309123659E-001,-0.000000000000000E+000
-2.106429163021853E-002,-0.000000000000000E+000
2.106429163021853E-002,-0.000000000000000E+000
-2.106429163021850E-002,-0.000000000000000E+000
2.311421309123659E-001,-0.000000000000000E+000
-2.106429163021853E-002,-0.000000000000000E+000
2.106429163021850E-002,-0.000000000000000E+000
-2.106429163021853E-002,-0.000000000000000E+000
2.311421309123659E-001,-0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.2>
<DYNAMICAL_MAT_.3>
<Q_POINT type="real" size="3" columns="3">
2.500000000000000E-001 2.500000000000000E-001 2.500000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.320283481680542E-001, 0.000000000000000E+000
2.547051669554333E-002, 0.000000000000000E+000
2.547051669554333E-002, 0.000000000000000E+000
2.547051669554333E-002, 0.000000000000000E+000
2.320283481680542E-001, 0.000000000000000E+000
2.547051669554333E-002, 0.000000000000000E+000
2.547051669554336E-002, 0.000000000000000E+000
2.547051669554336E-002, 0.000000000000000E+000
2.320283481680542E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-5.849060175274919E-002, 1.650864885209992E-001
-4.600710449457696E-002,-2.947020683211828E-002
-4.600710449457696E-002,-2.947020683211826E-002
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-4.600710449457696E-002,-2.947020683211828E-002
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-4.600710449457696E-002,-2.947020683211828E-002
-5.849060175274919E-002, 1.650864885209992E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-5.849060175274919E-002,-1.650864885209992E-001
-4.600710449457696E-002, 2.947020683211828E-002
-4.600710449457696E-002, 2.947020683211826E-002
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-5.849060175274919E-002,-1.650864885209992E-001
-4.600710449457696E-002, 2.947020683211828E-002
-4.600710449457697E-002, 2.947020683211826E-002
-4.600710449457696E-002, 2.947020683211828E-002
-5.849060175274919E-002,-1.650864885209992E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.311421309123659E-001, 0.000000000000000E+000
2.106429163021854E-002, 0.000000000000000E+000
2.106429163021849E-002, 0.000000000000000E+000
2.106429163021854E-002, 0.000000000000000E+000
2.311421309123659E-001, 0.000000000000000E+000
2.106429163021854E-002, 0.000000000000000E+000
2.106429163021852E-002, 0.000000000000000E+000
2.106429163021857E-002, 0.000000000000000E+000
2.311421309123659E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.3>
<DYNAMICAL_MAT_.4>
<Q_POINT type="real" size="3" columns="3">
-2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.320283481680542E-001,-0.000000000000000E+000
2.547051669554333E-002,-0.000000000000000E+000
2.547051669554333E-002,-0.000000000000000E+000
2.547051669554333E-002,-0.000000000000000E+000
2.320283481680542E-001,-0.000000000000000E+000
2.547051669554333E-002,-0.000000000000000E+000
2.547051669554336E-002,-0.000000000000000E+000
2.547051669554336E-002,-0.000000000000000E+000
2.320283481680542E-001,-0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-5.849060175274919E-002,-1.650864885209992E-001
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-4.600710449457696E-002, 2.947020683211826E-002
-4.600710449457696E-002, 2.947020683211828E-002
-5.849060175274919E-002,-1.650864885209992E-001
-4.600710449457696E-002, 2.947020683211828E-002
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-4.600710449457696E-002, 2.947020683211828E-002
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</PHI.1.2>
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</PHI.2.1>
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2.311421309123659E-001,-0.000000000000000E+000
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2.106429163021849E-002,-0.000000000000000E+000
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2.106429163021854E-002,-0.000000000000000E+000
2.106429163021852E-002,-0.000000000000000E+000
2.106429163021857E-002,-0.000000000000000E+000
2.311421309123659E-001,-0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.4>
<DYNAMICAL_MAT_.5>
<Q_POINT type="real" size="3" columns="3">
2.500000000000000E-001 -2.500000000000000E-001 -2.500000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.320283481680542E-001, 0.000000000000000E+000
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2.547051669554337E-002, 0.000000000000000E+000
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2.547051669554337E-002, 0.000000000000000E+000
2.320283481680542E-001, 0.000000000000000E+000
</PHI.1.1>
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-1.650864885209992E-001,-5.849060175274917E-002
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-2.947020683211828E-002, 4.600710449457696E-002
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2.947020683211828E-002,-4.600710449457696E-002
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2.947020683211828E-002,-4.600710449457696E-002
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2.947020683211828E-002, 4.600710449457696E-002
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2.311421309123659E-001, 0.000000000000000E+000
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2.106429163021853E-002, 0.000000000000000E+000
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2.311421309123659E-001, 0.000000000000000E+000
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<Q_POINT type="real" size="3" columns="3">
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2.320283481680542E-001,-0.000000000000000E+000
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2.320283481680542E-001,-0.000000000000000E+000
2.547051669554337E-002,-0.000000000000000E+000
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2.320283481680542E-001,-0.000000000000000E+000
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-1.650864885209992E-001, 5.849060175274917E-002
2.947020683211828E-002, 4.600710449457696E-002
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2.947020683211828E-002, 4.600710449457696E-002
-1.650864885209992E-001, 5.849060175274917E-002
</PHI.1.2>
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-1.650864885209992E-001,-5.849060175274917E-002
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2.947020683211828E-002,-4.600710449457696E-002
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2.947020683211828E-002,-4.600710449457696E-002
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2.311421309123659E-001,-0.000000000000000E+000
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2.311421309123659E-001,-0.000000000000000E+000
2.106429163021853E-002,-0.000000000000000E+000
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2.311421309123659E-001,-0.000000000000000E+000
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2.320283481680542E-001, 0.000000000000000E+000
2.547051669554330E-002, 0.000000000000000E+000
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2.547051669554333E-002, 0.000000000000000E+000
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2.320283481680542E-001, 0.000000000000000E+000
</PHI.1.1>
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2.947020683211828E-002,-4.600710449457696E-002
-2.947020683211828E-002, 4.600710449457696E-002
2.947020683211828E-002,-4.600710449457696E-002
-1.650864885209992E-001,-5.849060175274917E-002
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-2.947020683211826E-002, 4.600710449457696E-002
-1.650864885209992E-001,-5.849060175274917E-002
</PHI.1.2>
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-1.650864885209992E-001, 5.849060175274917E-002
2.947020683211828E-002, 4.600710449457696E-002
-2.947020683211828E-002,-4.600710449457696E-002
2.947020683211828E-002, 4.600710449457696E-002
-1.650864885209992E-001, 5.849060175274917E-002
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-2.947020683211828E-002,-4.600710449457696E-002
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</PHI.2.1>
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2.106429163021849E-002, 0.000000000000000E+000
2.311421309123659E-001, 0.000000000000000E+000
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2.311421309123659E-001, 0.000000000000000E+000
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2.500000000000000E-001 2.500000000000000E-001 -2.500000000000000E-001
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2.320283481680542E-001,-0.000000000000000E+000
2.547051669554330E-002,-0.000000000000000E+000
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2.106429163021846E-002,-0.000000000000000E+000
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2.106429163021849E-002,-0.000000000000000E+000
2.311421309123659E-001,-0.000000000000000E+000
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3.781275513386309E-001, 6.926925738715532E-002
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3.907039695869592E-001, 4.596381480656146E-002
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1.761214211355980E+000 5.874778248610843E+001
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3.632264151710800E-001, 2.143055201861773E-001
4.938407262839346E-001, 2.226862309692011E-001
1.306143111128545E-001, 8.380710783023977E-003
3.849899845628844E-001, 1.950593616562361E-001
5.189297628704530E-001, 1.950593616562361E-001
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4.534094936074109E+000 1.512411274894083E+002
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4.553472505401834E-001, 1.114994799557255E-017
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4.748046958577961E-001,-3.241531055051167E-001
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1.560419868813846E-001,-1.770403600807213E-016
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1.560419868813850E-001, 0.000000000000000E+000
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</Root>