scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
quantum-espresso/PHonon/examples/GRID_example/reference_3/alas.dyn4.xml

423 lines
17 KiB
XML
Raw Permalink Blame History

<?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">
6
</NUMBER_OF_Q>
</GEOMETRY_INFO>
<DYNAMICAL_MAT_.1>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 5.000000000000000E-001 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
1.941512516564515E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.983566557571590E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-1.007523607836300E-001, 1.007523607836301E-001
-1.387778780781446E-017, 0.000000000000000E+000
-7.751563524559450E-002,-7.751563524559449E-002
-1.387778780781446E-017, 6.938893903907228E-018
-1.309684271598329E-001, 1.309684271598329E-001
-1.387778780781446E-017, 6.938893903907228E-018
-7.751563524559449E-002,-7.751563524559449E-002
0.000000000000000E+000, 1.387778780781446E-017
-1.007523607836300E-001, 1.007523607836300E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-1.007523607836300E-001,-1.007523607836300E-001
0.000000000000000E+000, 6.938893903907228E-018
-7.751563524559449E-002, 7.751563524559452E-002
-1.387778780781446E-017, 6.938893903907228E-018
-1.309684271598329E-001,-1.309684271598329E-001
-1.387778780781446E-017, 6.938893903907228E-018
-7.751563524559449E-002, 7.751563524559452E-002
-6.938893903907228E-018, 6.938893903907228E-018
-1.007523607836300E-001,-1.007523607836300E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.157083894006582E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.710120701871891E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.1>
<DYNAMICAL_MAT_.2>
<Q_POINT type="real" size="3" columns="3">
-5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.983566557571590E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-4.163336342344337E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-1.309684271598329E-001,-1.309684271598329E-001
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
-6.938893903907228E-018, 1.387778780781446E-017
-1.007523607836301E-001,-1.007523607836300E-001
-7.751563524559449E-002, 7.751563524559449E-002
0.000000000000000E+000, 6.938893903907228E-018
-7.751563524559449E-002, 7.751563524559450E-002
-1.007523607836301E-001,-1.007523607836300E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-1.309684271598329E-001, 1.309684271598329E-001
-1.387778780781446E-017, 6.938893903907228E-018
1.387778780781446E-017,-6.938893903907228E-018
-1.387778780781446E-017,-6.938893903907228E-018
-1.007523607836300E-001, 1.007523607836300E-001
-7.751563524559447E-002,-7.751563524559449E-002
1.387778780781446E-017,-6.938893903907228E-018
-7.751563524559447E-002,-7.751563524559449E-002
-1.007523607836300E-001, 1.007523607836300E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.710120701871891E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.2>
<DYNAMICAL_MAT_.3>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 0.000000000000000E+000 -5.000000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
1.941512516564515E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-4.163336342344337E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
2.983566557571591E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-1.007523607836301E-001,-1.007523607836300E-001
-7.751563524559449E-002, 7.751563524559449E-002
-3.469446951953614E-018, 1.387778780781446E-017
-7.751563524559449E-002, 7.751563524559449E-002
-1.007523607836301E-001,-1.007523607836300E-001
-3.469446951953614E-018,-1.387778780781446E-017
-3.469446951953614E-018, 1.387778780781446E-017
-3.469446951953614E-018, 1.387778780781446E-017
-1.309684271598329E-001,-1.309684271598329E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-1.007523607836300E-001, 1.007523607836300E-001
-7.751563524559449E-002,-7.751563524559449E-002
0.000000000000000E+000, 1.387778780781446E-017
-7.751563524559449E-002,-7.751563524559450E-002
-1.007523607836300E-001, 1.007523607836300E-001
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 1.387778780781446E-017
0.000000000000000E+000, 1.387778780781446E-017
-1.309684271598329E-001, 1.309684271598329E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.157083894006582E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.710120701871891E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.3>
<DYNAMICAL_MAT_.4>
<Q_POINT type="real" size="3" columns="3">
5.000000000000000E-001 0.000000000000000E+000 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
2.983566557571590E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-4.163336342344337E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-1.309684271598329E-001, 1.309684271598329E-001
0.000000000000000E+000, 1.387778780781446E-017
0.000000000000000E+000, 0.000000000000000E+000
6.938893903907228E-018, 1.387778780781446E-017
-1.007523607836300E-001, 1.007523607836300E-001
-7.751563524559446E-002,-7.751563524559452E-002
-6.938893903907228E-018, 0.000000000000000E+000
-7.751563524559449E-002,-7.751563524559452E-002
-1.007523607836301E-001, 1.007523607836300E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-1.309684271598329E-001,-1.309684271598329E-001
-6.938893903907228E-018, 6.938893903907228E-018
6.938893903907228E-018,-6.938893903907228E-018
-6.938893903907228E-018, 1.387778780781446E-017
-1.007523607836300E-001,-1.007523607836300E-001
-7.751563524559446E-002, 7.751563524559449E-002
6.938893903907228E-018,-1.387778780781446E-017
-7.751563524559446E-002, 7.751563524559449E-002
-1.007523607836300E-001,-1.007523607836300E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.710120701871891E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.4>
<DYNAMICAL_MAT_.5>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 -5.000000000000000E-001 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
1.941512516564515E-001, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.983566557571591E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-1.007523607836300E-001,-1.007523607836300E-001
0.000000000000000E+000,-6.938893903907228E-018
-7.751563524559449E-002, 7.751563524559449E-002
0.000000000000000E+000, 6.938893903907228E-018
-1.309684271598329E-001,-1.309684271598329E-001
0.000000000000000E+000, 6.938893903907228E-018
-7.751563524559450E-002, 7.751563524559449E-002
0.000000000000000E+000, 2.081668171172169E-017
-1.007523607836301E-001,-1.007523607836301E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-1.007523607836300E-001, 1.007523607836300E-001
0.000000000000000E+000, 0.000000000000000E+000
-7.751563524559449E-002,-7.751563524559447E-002
0.000000000000000E+000, 0.000000000000000E+000
-1.309684271598329E-001, 1.309684271598329E-001
0.000000000000000E+000, 0.000000000000000E+000
-7.751563524559449E-002,-7.751563524559450E-002
0.000000000000000E+000, 0.000000000000000E+000
-1.007523607836300E-001, 1.007523607836300E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.157083894006582E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.710120701871891E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
-4.163336342344337E-017, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.5>
<DYNAMICAL_MAT_.6>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 0.000000000000000E+000 5.000000000000000E-001
</Q_POINT>
<PHI.1.1 type="complex" size="9">
1.941512516564515E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
1.941512516564515E-001, 0.000000000000000E+000
0.000000000000000E+000, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.983566557571591E-001, 0.000000000000000E+000
</PHI.1.1>
<PHI.1.2 type="complex" size="9">
-1.007523607836300E-001, 1.007523607836300E-001
-7.751563524559450E-002,-7.751563524559452E-002
6.938893903907228E-018,-1.387778780781446E-017
-7.751563524559450E-002,-7.751563524559450E-002
-1.007523607836300E-001, 1.007523607836300E-001
6.938893903907228E-018,-1.387778780781446E-017
6.938893903907228E-018, 1.387778780781446E-017
6.938893903907228E-018, 1.387778780781446E-017
-1.309684271598329E-001, 1.309684271598329E-001
</PHI.1.2>
<PHI.2.1 type="complex" size="9">
-1.007523607836300E-001,-1.007523607836300E-001
-7.751563524559450E-002, 7.751563524559452E-002
-6.938893903907228E-018, 0.000000000000000E+000
-7.751563524559450E-002, 7.751563524559452E-002
-1.007523607836300E-001,-1.007523607836300E-001
-6.938893903907228E-018, 0.000000000000000E+000
-6.938893903907228E-018, 0.000000000000000E+000
-6.938893903907228E-018, 0.000000000000000E+000
-1.309684271598329E-001,-1.309684271598329E-001
</PHI.2.1>
<PHI.2.2 type="complex" size="9">
2.157083894006582E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
4.163336342344337E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
2.157083894006582E-001, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
2.710120701871891E-001, 0.000000000000000E+000
</PHI.2.2>
</DYNAMICAL_MAT_.6>
<FREQUENCIES_THZ_CMM1>
<OMEGA.1 type="real" size="2" columns="2">
2.421100808639592E+000 8.075923006173798E+001
</OMEGA.1>
<DISPLACEMENT.1 type="complex" size="6">
2.617608562887109E-001, 2.717034976370286E-001
3.319540888040575E-017, 3.509307000083016E-017
4.173036065361365E-001,-4.249531559277294E-001
-8.922656967571295E-003,-6.456991213734457E-002
3.606516642080733E-017, 1.682424160428832E-017
7.061742641621948E-001, 0.000000000000000E+000
</DISPLACEMENT.1>
<OMEGA.2 type="real" size="2" columns="2">
2.421100808639601E+000 8.075923006173828E+001
</OMEGA.2>
<DISPLACEMENT.2 type="complex" size="6">
-4.715453019539060E-001,-3.638303354122676E-001
-4.029224219516820E-016,-5.221630215218404E-017
2.221046832339514E-001,-3.049771240580843E-001
-9.666482608135914E-002,-6.995269850146438E-001
-2.907140053737067E-016,-1.859257532998668E-016
-6.518348994020916E-002, 0.000000000000000E+000
</DISPLACEMENT.2>
<OMEGA.3 type="real" size="2" columns="2">
4.606323792844019E+000 1.536504228149735E+002
</OMEGA.3>
<DISPLACEMENT.3 type="complex" size="6">
6.413573283866065E-017, 5.934565123672327E-018
-5.839786284729099E-001, 1.143443748593647E-001
-7.810787140711032E-017,-6.771580576427679E-017
2.011175214857762E-016, 3.460907766461976E-016
-6.668922058934379E-001,-4.484965007037455E-001
8.629441298838053E-017, 0.000000000000000E+000
</DISPLACEMENT.3>
<OMEGA.4 type="real" size="2" columns="2">
1.066671006673976E+001 3.558031492153066E+002
</OMEGA.4>
<DISPLACEMENT.4 type="complex" size="6">
6.259404869109509E-001,-1.087570403491031E-001
4.564263259258254E-017,-6.237826454319616E-016
-1.192467245406781E-001, 6.844994401691911E-001
-2.346677924773559E-001,-2.278409760319251E-001
-1.671934106250742E-016, 2.191203743345683E-016
8.142889492798612E-002, 0.000000000000000E+000
</DISPLACEMENT.4>
<OMEGA.5 type="real" size="2" columns="2">
1.066671006673976E+001 3.558031492153066E+002
</OMEGA.5>
<DISPLACEMENT.5 type="complex" size="6">
-5.741714650697631E-001,-3.912625635110757E-001
-1.521421086419419E-016,-1.217136869135535E-016
-5.140556703917163E-001, 3.733314274447538E-001
5.842244809685090E-002, 5.672285683535128E-002
4.108507018773158E-017, 3.652006238909474E-017
3.270787109938157E-001, 0.000000000000000E+000
</DISPLACEMENT.5>
<OMEGA.6 type="real" size="2" columns="2">
1.237139108561242E+001 4.126651873814790E+002
</OMEGA.6>
<DISPLACEMENT.6 type="complex" size="6">
4.695488777548217E-016,-4.695488777548217E-016
5.589478959720775E-001, 7.881613386139575E-001
-2.934680485967636E-017, 6.749765117725563E-016
-4.270656638650904E-016, 1.320821640819867E-017
4.321703536828189E-002,-2.539906332064609E-001
8.805477605465782E-017, 0.000000000000000E+000
</DISPLACEMENT.6>
</FREQUENCIES_THZ_CMM1>
</Root>
Reference in New Issue View Git Blame Copy Permalink