mirror of https://github.com/abinit/abinit.git
178 lines
8.4 KiB
Plaintext
178 lines
8.4 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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Miscellaneous information :
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First list of wavevector (reduced coord.) :
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nph1l 2
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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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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 4 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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-7.122547E-04 -7.122547E-04 -7.122547E-04 4.587048E-04 4.587048E-04
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4.587048E-04 1.198151E-03 1.198151E-03 1.198151E-03 1.770885E-03
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1.770885E-03 1.770885E-03 2.388361E-03 2.388361E-03 2.388361E-03
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Phonon frequencies in cm-1 :
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- -1.563218E+02 -1.563218E+02 -1.563218E+02 1.006741E+02 1.006741E+02
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- 1.006741E+02 2.629638E+02 2.629638E+02 2.629638E+02 3.886644E+02
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- 3.886644E+02 3.886644E+02 5.241847E+02 5.241847E+02 5.241847E+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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-6.446985E-04 -6.446985E-04 4.738682E-04 4.738682E-04 6.743256E-04
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1.416645E-03 1.422729E-03 1.422729E-03 1.909368E-03 1.937747E-03
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1.937747E-03 2.262380E-03 2.262380E-03 2.540852E-03 3.103276E-03
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Phonon frequencies in cm-1 :
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- -1.414950E+02 -1.414950E+02 1.040020E+02 1.040020E+02 1.479974E+02
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- 3.109176E+02 3.122528E+02 3.122528E+02 4.190579E+02 4.252863E+02
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- 4.252863E+02 4.965350E+02 4.965350E+02 5.576526E+02 6.810903E+02
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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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-7.122547E-04 -7.122547E-04 4.182628E-04 4.587048E-04 4.587048E-04
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9.104423E-04 1.198151E-03 1.198151E-03 1.770885E-03 1.770885E-03
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1.770885E-03 2.336396E-03 2.388361E-03 2.388361E-03 3.074223E-03
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Phonon frequencies in cm-1 :
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- -1.563218E+02 -1.563218E+02 9.179807E+01 1.006741E+02 1.006741E+02
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- 1.998190E+02 2.629638E+02 2.629638E+02 3.886644E+02 3.886644E+02
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- 3.886644E+02 5.127796E+02 5.241847E+02 5.241847E+02 6.747139E+02
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.1
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================================================================================
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+Total cpu time 0.049 and wall time 0.068 sec
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anaddb : the run completed succesfully.
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