[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
Fri Mar 30 11:31:54 CEST 2012
Dear all,
I compiled the 4.3.1 and 4.3.2 version in serial, and found that dynmat.x can read the .xml format without any problems (so it also solve my problem), I think it is a mpi problems.
Regards!
Luo Xin
-----Original Message-----
From: Andrea Dal Corso [mailto:dalcorso at sissa.it]
Sent: Friday, March 30, 2012 12:12 AM
To: Luo Xin (IHPC)
Subject: RE: [Pw_forum] error in the phonon calculation for LO-TO splitting with spin-orbit coupling
I do not know. The svn version is working in my PC with ptdyn.xml.
The 4.3.1 version of dynmat.x runs but with a single processor, not in
parallel. If in your case it is not working with a single processor,
please send me your dynamical matrix xml file.
Andrea
On Thu, 2012-03-29 at 20:36 +0800, Luo Xin (IHPC) wrote:
> In fact, I think it can read the .xml file, but some error occur after that.
> For example, after we run the dynmat.x.
> It gives the error report, and if we look at the output file phphG.dyn.out
> [luox at queksy_ws results]$ cat ptphG.dyn.out
> Reading Dynamical Matrix from file ptdyn.xml
>
> We can see that it is reading the matrix in *.xml file, but didn't finished.
> I encounter this problem in espresso-4.3.1, and I have compiled it on different machines, it always report this error.
>
> Regards!
> Luo Xin
>
>
> -----Original Message-----
> From: Andrea Dal Corso [mailto:dalcorso at sissa.it]
> Sent: Thursday, March 29, 2012 8:09 PM
> To: Luo Xin (IHPC)
> Subject: Re: [Pw_forum] error in the phonon calculation for LO-TO splitting with spin-orbit coupling
>
> You need to add the .xml extension to the fildyn filename to read a xml
> file.
>
> HTH,
>
> Andrea
>
> On Thu, 2012-03-29 at 19:12 +0800, Luo Xin (IHPC) wrote:
> > 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>
> >
> >
> >
> >
> >
> >
> >
> > IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
> > This email is confidential and may be privileged. If you are not the
> > intended recipient, please delete it and notify us immediately. Please
> > do not copy or use it for any purpose, or disclose its contents to any
> > other person. Thank you.
> > _______________________________________________
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> --
> Andrea Dal Corso Tel. 0039-040-3787428
> SISSA, Via Bonomea 265 Fax. 0039-040-3787249
> I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
>
>
>
> IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
> This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalcorso at sissa.it
IHPC Values :: Impact :: Honesty :: Performance :: Co-operation
This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
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