mirror of https://github.com/abinit/abinit.git
266 lines
13 KiB
Plaintext
266 lines
13 KiB
Plaintext
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.Version 10.1.4.5 of ANADDB, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ANADDB comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h08 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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dieflag 2
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Miscellaneous information :
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asr 1
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First list of wavevector (reduced coord.) :
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nph1l 7
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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1.25000000E-01 1.25000000E-01 1.25000000E-01 1.000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00
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3.75000000E-01 3.75000000E-01 3.75000000E-01 1.000E+00
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Second list of wavevector (cart. coord.) :
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nph2l 1
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qph2l
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0.00000000E+00 0.00000000E+00 1.00000000E+00 0.000E+00
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================================================================================
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read the DDB information and perform some checks
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 7.5589000 0.0000000 0.0000000 G(1)= 0.1322944 0.0000000 0.0000000
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R(2)= 0.0000000 7.5589000 0.0000000 G(2)= 0.0000000 0.1322944 0.0000000
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R(3)= 0.0000000 0.0000000 7.5589000 G(3)= 0.0000000 0.0000000 0.1322944
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Unit cell volume ucvol= 4.3189264E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 no
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2) 0.5000000 0.5000000 0.5000000 no
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3) 0.5000000 0.5000000 0.0000000 no
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4) 0.5000000 0.0000000 0.5000000 no
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5) 0.0000000 0.5000000 0.5000000 no
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DDB file with 14 blocks has been read.
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 0.012174 0.000000
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1 2 -0.000000 0.000000
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1 3 -0.000000 0.000000
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2 1 -0.000000 0.000000
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2 2 0.012174 0.000000
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2 3 0.000000 0.000000
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3 1 0.000000 0.000000
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3 2 -0.000000 0.000000
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3 3 0.012174 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 2.736512E+00 1.217076E-27 1.097082E-27
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1 2 1.371353E-27 2.736512E+00 -2.211307E-27
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1 3 -1.148508E-27 1.234218E-27 2.736512E+00
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2 1 7.320903E+00 6.509641E-27 -1.302785E-27
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2 2 5.142574E-28 7.320903E+00 8.738090E-27
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2 3 4.315476E-27 -5.108290E-27 7.320903E+00
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3 1 -2.137886E+00 -1.547058E-27 2.811274E-27
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3 2 1.885610E-27 -2.137886E+00 -8.613811E-28
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3 3 -1.169936E-27 -3.085544E-28 -5.781644E+00
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4 1 -2.137886E+00 -3.471237E-28 6.856765E-29
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4 2 -8.399537E-27 -5.781644E+00 -8.613811E-28
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4 3 -3.569803E-27 3.119828E-27 -2.137886E+00
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5 1 -5.781644E+00 -5.832536E-27 -2.674138E-27
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5 2 4.628316E-27 -2.137886E+00 -4.804021E-27
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5 3 1.572770E-27 1.062799E-27 -2.137886E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Treat the first list of vectors
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
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Phonon energies in Hartree :
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-9.994874E-04 -9.994874E-04 -9.994874E-04 0.000000E+00 0.000000E+00
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0.000000E+00 7.548253E-04 7.548253E-04 7.548253E-04 1.280754E-03
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1.280754E-03 1.280754E-03 2.065630E-03 2.065630E-03 2.065630E-03
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Phonon frequencies in cm-1 :
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- -2.193621E+02 -2.193621E+02 -2.193621E+02 0.000000E+00 0.000000E+00
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- 0.000000E+00 1.656650E+02 1.656650E+02 1.656650E+02 2.810929E+02
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- 2.810929E+02 2.810929E+02 4.533533E+02 4.533533E+02 4.533533E+02
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Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
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For each vibration mode, or group of modes if degenerate,
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the characters are given for each symmetry operation (see the list in the log file).
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Symmetry characters of vibration mode # 1
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degenerate with vibration modes # 2 to 3
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3.0 0.0 0.0 1.0 1.0 1.0 1.0 0.0 -0.0 -1.0 1.0 1.0 1.0 -0.0 0.0 1.0
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1.0 -1.0 1.0 0.0 0.0 1.0 -1.0 1.0 -3.0 -0.0 -0.0 -1.0 -1.0 -1.0 -1.0 -0.0
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0.0 1.0 -1.0 -1.0 -1.0 0.0 -0.0 -1.0 -1.0 1.0 -1.0 -0.0 -0.0 -1.0 1.0 -1.0
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Symmetry characters of vibration mode # 4
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degenerate with vibration modes # 5 to 6
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3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0
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1.0 -1.0 1.0 -0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0
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-0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0
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Symmetry characters of vibration mode # 7
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degenerate with vibration modes # 8 to 9
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3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0
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1.0 -1.0 1.0 -0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0
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-0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0
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Symmetry characters of vibration mode # 10
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degenerate with vibration modes # 11 to 12
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3.0 0.0 0.0 -1.0 -1.0 -1.0 1.0 0.0 0.0 1.0 -1.0 -1.0 1.0 0.0 -0.0 -1.0
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-1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 -1.0 -3.0 -0.0 -0.0 1.0 1.0 1.0 -1.0 -0.0
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-0.0 -1.0 1.0 1.0 -1.0 -0.0 0.0 1.0 1.0 -1.0 -1.0 0.0 -0.0 1.0 -1.0 1.0
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Symmetry characters of vibration mode # 13
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degenerate with vibration modes # 14 to 15
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3.0 0.0 0.0 1.0 1.0 1.0 1.0 0.0 -0.0 -1.0 1.0 1.0 1.0 -0.0 0.0 1.0
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1.0 -1.0 1.0 0.0 0.0 1.0 -1.0 1.0 -3.0 -0.0 -0.0 -1.0 -1.0 -1.0 -1.0 -0.0
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0.0 1.0 -1.0 -1.0 -1.0 0.0 -0.0 -1.0 -1.0 1.0 -1.0 -0.0 -0.0 -1.0 1.0 -1.0
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Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
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Phonon energies in Hartree :
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-8.623533E-04 -8.623533E-04 4.733384E-04 4.733384E-04 6.659872E-04
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8.828515E-04 8.828515E-04 1.185642E-03 1.466282E-03 1.503220E-03
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1.503220E-03 1.919837E-03 1.919837E-03 2.353872E-03 2.855262E-03
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Phonon frequencies in cm-1 :
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- -1.892647E+02 -1.892647E+02 1.038858E+02 1.038858E+02 1.461673E+02
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- 1.937635E+02 1.937635E+02 2.602184E+02 3.218118E+02 3.299186E+02
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- 3.299186E+02 4.213555E+02 4.213555E+02 5.166152E+02 6.266576E+02
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Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
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Phonon energies in Hartree :
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-7.616279E-04 4.676215E-04 4.735931E-04 4.735931E-04 9.478701E-04
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1.227972E-03 1.227972E-03 1.518586E-03 1.569357E-03 1.569357E-03
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1.614003E-03 1.982981E-03 1.982981E-03 2.075685E-03 3.112649E-03
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Phonon frequencies in cm-1 :
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- -1.671580E+02 1.026311E+02 1.039417E+02 1.039417E+02 2.080334E+02
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- 2.695087E+02 2.695087E+02 3.332911E+02 3.444340E+02 3.444340E+02
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- 3.542327E+02 4.352140E+02 4.352140E+02 4.555602E+02 6.831474E+02
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
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Phonon energies in Hartree :
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5.844793E-04 5.844793E-04 5.844793E-04 8.309228E-04 8.309228E-04
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8.309228E-04 1.430225E-03 1.430225E-03 1.760080E-03 1.760080E-03
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1.760080E-03 1.885762E-03 1.885762E-03 1.885762E-03 3.267291E-03
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Phonon frequencies in cm-1 :
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- 1.282784E+02 1.282784E+02 1.282784E+02 1.823665E+02 1.823665E+02
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- 1.823665E+02 3.138981E+02 3.138981E+02 3.862930E+02 3.862930E+02
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- 3.862930E+02 4.138769E+02 4.138769E+02 4.138769E+02 7.170874E+02
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Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.12500
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Phonon energies in Hartree :
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-6.227878E-04 -6.227878E-04 3.173140E-04 3.173140E-04 4.707861E-04
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8.203037E-04 8.399895E-04 8.399895E-04 1.237123E-03 1.414448E-03
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1.414448E-03 2.035861E-03 2.035861E-03 2.100691E-03 2.938306E-03
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Phonon frequencies in cm-1 :
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- -1.366861E+02 -1.366861E+02 6.964238E+01 6.964238E+01 1.033256E+02
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- 1.800358E+02 1.843564E+02 1.843564E+02 2.715171E+02 3.104355E+02
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- 3.104355E+02 4.468197E+02 4.468197E+02 4.610483E+02 6.448836E+02
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Speed of sound for this q and mode:
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in atomic units: 0.1763182878E-02
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in units km/s: 3.85730
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Partial Debye temperature for this q and mode:
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in atomic units: 0.9091923200E-03
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in SI units K : 287.09989
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Speed of sound for this q and mode:
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in atomic units: 0.1763182878E-02
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in units km/s: 3.85730
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Partial Debye temperature for this q and mode:
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in atomic units: 0.9091923200E-03
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in SI units K : 287.09989
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Speed of sound for this q and mode:
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in atomic units: 0.2615963963E-02
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in units km/s: 5.72292
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Partial Debye temperature for this q and mode:
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in atomic units: 0.1348932305E-02
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in SI units K : 425.95863
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Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
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Phonon energies in Hartree :
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4.380890E-04 4.380890E-04 4.779399E-04 8.659147E-04 8.659147E-04
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1.007914E-03 1.007914E-03 1.113100E-03 1.263749E-03 1.631553E-03
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1.631553E-03 1.949237E-03 1.949237E-03 2.128299E-03 3.094773E-03
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Phonon frequencies in cm-1 :
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- 9.614941E+01 9.614941E+01 1.048957E+02 1.900463E+02 1.900463E+02
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- 2.212115E+02 2.212115E+02 2.442973E+02 2.773608E+02 3.580844E+02
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- 3.580844E+02 4.278081E+02 4.278081E+02 4.671077E+02 6.792242E+02
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Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
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Phonon energies in Hartree :
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5.234527E-04 5.516143E-04 5.516143E-04 9.290831E-04 9.290831E-04
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9.339617E-04 1.321500E-03 1.321500E-03 1.612227E-03 1.737309E-03
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1.737309E-03 1.885319E-03 1.885319E-03 2.003737E-03 3.226418E-03
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Phonon frequencies in cm-1 :
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- 1.148846E+02 1.210654E+02 1.210654E+02 2.039102E+02 2.039102E+02
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- 2.049809E+02 2.900358E+02 2.900358E+02 3.538428E+02 3.812952E+02
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- 3.812952E+02 4.137798E+02 4.137798E+02 4.397695E+02 7.081169E+02
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================================================================================
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Electronic dielectric tensor
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6.74669080 -0.00000000 -0.00000000
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-0.00000000 6.74669080 -0.00000000
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-0.00000000 -0.00000000 6.74669080
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================================================================================
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Treat the second list of vectors
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Phonon at Gamma, with non-analyticity in the
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direction (cartesian coordinates) 0.00000 0.00000 1.00000
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Phonon energies in Hartree :
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-9.994874E-04 -9.994874E-04 0.000000E+00 0.000000E+00 0.000000E+00
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7.236847E-04 7.548253E-04 7.548253E-04 1.280754E-03 1.280754E-03
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1.280754E-03 2.028576E-03 2.065630E-03 2.065630E-03 2.875634E-03
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Phonon frequencies in cm-1 :
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- -2.193621E+02 -2.193621E+02 0.000000E+00 0.000000E+00 0.000000E+00
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- 1.588304E+02 1.656650E+02 1.656650E+02 2.810929E+02 2.810929E+02
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- 2.810929E+02 4.452209E+02 4.533533E+02 4.533533E+02 6.311288E+02
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-
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- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
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================================================================================
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+Total cpu time 0.056 and wall time 0.100 sec
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anaddb : the run completed succesfully.
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