[Pw_forum] error in the phonon calculation for LO-TO splitting with spin-orbit coupling
Luo Xin (IHPC)
luox at ihpc.a-star.edu.sg
Thu Mar 29 13:12:16 CEST 2012
Dear all,
I am doing the phonon calculation with spin-orbit coupling, and found that the dynmat.x can not read the .xml format. Latter I test the example 24 in the espresso-4.3.2, I found it also has this problems, Is anybody encounter this problem, or is it a bug?
the error report in the example 24 is :
[luox at queksy_ws results]$ dynmat.x < ptphG.dyn.in > ptphG.dyn.out
Fatal error in PMPI_Barrier: Invalid communicator, error stack:
PMPI_Barrier(425): MPI_Barrier(comm=0x0) failed
PMPI_Barrier(385): Invalid communicator
And my ptphG.dyn.in contents is:
[luox at queksy_ws results]$ cat ptphG.dyn.in
&input
fildyn='ptdyn.xml',
asr='simple'
/
And the contents of ptdyn.xml is :
[luox at queksy_ws results]$ cat ptdyn.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">
1
</NUMBER_OF_TYPES>
<NUMBER_OF_ATOMS type="integer" size="1">
1
</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">
7.550000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
0.000000000000000E+000
</CELL_DIMENSIONS>
<CELL_SYMMETRY type="character" size="1" len="9">
cubic
</CELL_SYMMETRY>
<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">
1.075922187500000E+002
</UNIT_CELL_VOLUME_AU>
<TYPE_NAME.1 type="character" size="1" len="3">
Pt
</TYPE_NAME.1>
<MASS.1 type="real" size="1">
1.778027198666795E+005
</MASS.1>
<ATOM.1 SPECIES="Pt " INDEX="1" TAU="0.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000"/>
<NUMBER_OF_Q type="integer" size="1">
3
</NUMBER_OF_Q>
</GEOMETRY_INFO>
<DYNAMICAL_MAT_.1>
<Q_POINT type="real" size="3" columns="3">
1.000000000000000E+000 0.000000000000000E+000 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
4.788570990310177E-001, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
1.985408035348115E-001, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
1.985408035348115E-001, 0.000000000000000E+000
</PHI.1.1>
</DYNAMICAL_MAT_.1>
<DYNAMICAL_MAT_.2>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 0.000000000000000E+000 1.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
1.985408035348115E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.387778780781446E-017, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
1.985408035348115E-001, 0.000000000000000E+000
-1.387778780781446E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
4.788570990310176E-001, 0.000000000000000E+000
</PHI.1.1>
</DYNAMICAL_MAT_.2>
<DYNAMICAL_MAT_.3>
<Q_POINT type="real" size="3" columns="3">
0.000000000000000E+000 1.000000000000000E+000 0.000000000000000E+000
</Q_POINT>
<PHI.1.1 type="complex" size="9">
1.985408035348115E-001, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
4.788570990310177E-001, 0.000000000000000E+000
-2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
2.775557561562891E-017, 0.000000000000000E+000
1.985408035348114E-001, 0.000000000000000E+000
</PHI.1.1>
</DYNAMICAL_MAT_.3>
<FREQUENCIES_THZ_CMM1>
<OMEGA.1 type="real" size="2" columns="2">
3.476407859655458E+000 1.159604842245717E+002
</OMEGA.1>
<DISPLACEMENT.1 type="complex" size="3">
0.000000000000000E+000, 0.000000000000000E+000
7.009835776274842E-001, 0.000000000000000E+000
7.131774140398537E-001, 0.000000000000000E+000
</DISPLACEMENT.1>
<OMEGA.2 type="real" size="2" columns="2">
3.476407859655459E+000 1.159604842245717E+002
</OMEGA.2>
<DISPLACEMENT.2 type="complex" size="3">
1.412518191627151E-016, 0.000000000000000E+000
7.131774140398538E-001, 0.000000000000000E+000
-7.009835776274841E-001, 0.000000000000000E+000
</DISPLACEMENT.2>
<OMEGA.3 type="real" size="2" columns="2">
5.398943723973670E+000 1.800893778313019E+002
</OMEGA.3>
<DISPLACEMENT.3 type="complex" size="3">
-1.000000000000000E+000, 0.000000000000000E+000
1.007376071188902E-016, 0.000000000000000E+000
-9.901520554307043E-017, 0.000000000000000E+000
</DISPLACEMENT.3>
</FREQUENCIES_THZ_CMM1>
</Root>
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