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abinit/tests/paral/Refs/t82_MPI10_model.xml

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<?xml version="1.0" ?>
<System_definition>
<energy>
-0.17352217240339E+03
</energy>
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</unit_cell>
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</epsilon_inf>
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</elastic>
<atom mass=" 87.62000" massunits="atomicmassunit">
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</position>
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</borncharge>
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</position>
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</borncharge>
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</borncharge>
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</position>
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</borncharge>
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</position>
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</borncharge>
</atom>
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<cell>
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</data>
<cell>
1 1 1
</cell>
</total_force_constant>
<phonon>
<qpoint units="2pi*G0">
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
</qpoint>
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0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
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0.12802179230628E+03 0.12802179230720E+03 0.12802179230985E+03
0.19095003975441E+03 0.19095003975508E+03 0.19095003975690E+03
0.60236388604410E+03 0.60236388604459E+03 0.60236388604544E+03
</frequencies>
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<strain>
0.1000E+01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
0.0000E+00 0.0000E+00 0.0000E+00
</strain>
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0.29275979356599E-13 0.22056980190613E-14 -0.12060206389860E-14
</correction_force>
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<strain>
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.1000E+01 0.0000E+00
0.0000E+00 0.0000E+00 0.0000E+00
</strain>
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0.32819484996830E-14 0.28137358056317E-15 0.40334618884044E-14
0.83764869720344E-14 -0.33863532145482E-13 -0.44914379364857E-14
0.63512756392603E-14 0.10807668522684E-14 -0.18297763391092E-14
</correction_force>
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<strain>
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
0.0000E+00 0.0000E+00 0.1000E+01
</strain>
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0.31030258317416E-14 0.24544841314424E-14 0.23192327060457E-14
0.62647520240598E-14 -0.34240591581708E-14 -0.42328352058936E-15
0.81521836820806E-14 -0.52605911987029E-14 -0.36332415937411E-13
</correction_force>
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<strain_coupling voigt=" 3">
<strain>
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.5000E+00
0.0000E+00 0.5000E+00 0.0000E+00
</strain>
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0.12357278621282E-14 -0.94292538603672E-14 -0.10090179676810E-13
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0.14944528492993E-14 0.61302326095925E-14 0.44337855798633E-14
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<strain_coupling voigt=" 4">
<strain>
0.0000E+00 0.0000E+00 0.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00
0.5000E+00 0.0000E+00 0.0000E+00
</strain>
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0.11456177220392E-14 -0.31846335041004E-16 0.16142245395179E-13
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<strain_coupling voigt=" 5">
<strain>
0.0000E+00 0.5000E+00 0.0000E+00 0.5000E+00 0.0000E+00 0.0000E+00
0.0000E+00 0.0000E+00 0.0000E+00
</strain>
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0.23477183859452E-13 -0.45024997036385E-13 -0.24190440395072E-14
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</correction_force>
</strain_coupling>
<Heff_definition>
<coefficient number="1" value=" 0.1880497999E+01" text="(Ru_x-O1_x)^2(Ru_y-O1_y)^2">
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
</term>
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</displacement_diff>
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</displacement_diff>
</term>
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</displacement_diff>
</term>
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</term>
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</term>
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</term>
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</term>
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</term>
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</coefficient>
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</term>
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</term>
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</term>
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</term>
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</term>
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<cell_a>0 0 0</cell_a>
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</term>
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</displacement_diff>
</term>
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</displacement_diff>
</term>
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</displacement_diff>
</term>
<term weight=" 1.000000">
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</displacement_diff>
</term>
<term weight=" 1.000000">
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<cell_a>0 0 0</cell_a>
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</term>
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</term>
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</term>
</coefficient>
<coefficient number="3" value=" -0.5828868679E+00" text="(Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1">
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</displacement_diff>
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<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
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<displacement_diff atom_a="0" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
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</displacement_diff>
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</displacement_diff>
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</displacement_diff>
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</displacement_diff>
</term>
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<displacement_diff atom_a="0" atom_b="2" direction="y" power="1">
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</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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</displacement_diff>
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</displacement_diff>
</term>
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</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
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</displacement_diff>
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<cell_a>0 0 0</cell_a>
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</displacement_diff>
</term>
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</displacement_diff>
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</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="y" power="1">
<cell_a>0 0 0</cell_a>
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</displacement_diff>
</term>
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</term>
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</displacement_diff>
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</term>
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</term>
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</term>
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</term>
</coefficient>
<coefficient number="4" value=" 0.9009897736E-01" text="(Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1">
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</term>
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</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="3" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="3" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 -1 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>-1 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="2" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="2" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 -1</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>1 0 0</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="x" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="2" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 -1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 -1</cell_b>
</displacement_diff>
</term>
<term weight=" 1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 1</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 -1</cell_b>
</displacement_diff>
</term>
<term weight="-1.000000">
<displacement_diff atom_a="1" atom_b="4" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="1" atom_b="4" direction="y" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 0 0</cell_b>
</displacement_diff>
<displacement_diff atom_a="4" atom_b="3" direction="z" power="1">
<cell_a>0 0 0</cell_a>
<cell_b>0 1 0</cell_b>
</displacement_diff>
</term>
</coefficient>
</Heff_definition>
</System_definition>
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