mirror of https://github.com/abinit/abinit.git
185 lines
7.4 KiB
Plaintext
185 lines
7.4 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 19h11 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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Miscellaneous information :
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eivec 4
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asr 1
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Interatomic Force Constants Inputs :
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dipdip 1
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dipqua 1
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quadqu 1
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ifcana 0
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ifcout 0
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Description of grid 1 :
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brav 2
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ngqpt 6 6 6
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 5
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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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3.75000000E-01 3.75000000E-01 7.50000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 1.00000000E+00 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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5.00000000E-01 2.50000000E-01 7.50000000E-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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1.00000000E+00 0.00000000E+00 0.00000000E+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)= 0.0000000 3.9400000 3.9400000 G(1)= -0.1269036 0.1269036 0.1269036
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R(2)= 3.9400000 0.0000000 3.9400000 G(2)= 0.1269036 -0.1269036 0.1269036
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R(3)= 3.9400000 3.9400000 0.0000000 G(3)= 0.1269036 0.1269036 -0.1269036
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Unit cell volume ucvol= 1.2232597E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+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 V
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2) 0.5000000 0.5000000 0.5000000 N
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DDB file with 18 blocks has been read.
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.031 and twall 0.031 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 108
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greater than 80, so only write 20 of them
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 0.00000000E+00 1.66666667E-01 1.66666667E-01
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3) 0.00000000E+00 3.33333333E-01 3.33333333E-01
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4) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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5) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01
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6) 0.00000000E+00 -1.66666667E-01 -1.66666667E-01
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7) 1.66666667E-01 0.00000000E+00 1.66666667E-01
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8) 1.66666667E-01 1.66666667E-01 3.33333333E-01
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9) 1.66666667E-01 3.33333333E-01 5.00000000E-01
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10) 1.66666667E-01 5.00000000E-01 6.66666667E-01
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11) 1.66666667E-01 -3.33333333E-01 -1.66666667E-01
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12) 1.66666667E-01 -1.66666667E-01 5.55111512E-17
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13) 3.33333333E-01 0.00000000E+00 3.33333333E-01
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14) 3.33333333E-01 1.66666667E-01 5.00000000E-01
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15) 3.33333333E-01 3.33333333E-01 6.66666667E-01
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16) 3.33333333E-01 -3.33333333E-01 -3.33066907E-16
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17) 3.33333333E-01 -1.66666667E-01 1.66666667E-01
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18) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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19) 5.00000000E-01 1.66666667E-01 6.66666667E-01
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20) 5.00000000E-01 -1.66666667E-01 3.33333333E-01
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The interatomic forces have been obtained
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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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0.000000E+00 0.000000E+00 0.000000E+00 2.208018E-03 2.208018E-03
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2.208018E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 4.846040E+02 4.846040E+02
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- 4.846040E+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 -1.0 -1.0 -1.0 0.0 -0.0 -0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0 -0.0
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0.0 1.0 -1.0 -0.0 -1.0 1.0 -1.0 -1.0 -3.0 -0.0 1.0 1.0 1.0 -0.0 0.0 0.0
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-1.0 1.0 1.0 -0.0 -1.0 -1.0 -1.0 0.0 -0.0 -1.0 1.0 0.0 1.0 -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 -1.0 -1.0 -1.0 0.0 0.0 0.0 1.0 -1.0 -1.0 0.0 1.0 1.0 1.0 -0.0
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0.0 1.0 -1.0 -0.0 -1.0 1.0 -1.0 -1.0 -3.0 0.0 1.0 1.0 1.0 -0.0 -0.0 -0.0
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-1.0 1.0 1.0 -0.0 -1.0 -1.0 -1.0 0.0 -0.0 -1.0 1.0 0.0 1.0 -1.0 1.0 1.0
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Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.75000
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Phonon energies in Hartree :
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-8.173872E-04 -7.050620E-04 -2.274598E-04 2.474796E-03 2.493010E-03
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2.605133E-03
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Phonon frequencies in cm-1 :
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- -1.793958E+02 -1.547432E+02 -4.992165E+01 5.431549E+02 5.471525E+02
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- 5.717606E+02
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 1.00000
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Phonon energies in Hartree :
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-8.245779E-04 -5.814703E-04 -5.814703E-04 2.480723E-03 2.480723E-03
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2.709626E-03
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Phonon frequencies in cm-1 :
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- -1.809739E+02 -1.276180E+02 -1.276180E+02 5.444558E+02 5.444558E+02
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- 5.946942E+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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8.590688E-04 8.590688E-04 9.821447E-04 2.327622E-03 2.327622E-03
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2.630048E-03
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Phonon frequencies in cm-1 :
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- 1.885438E+02 1.885438E+02 2.155559E+02 5.108541E+02 5.108541E+02
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- 5.772289E+02
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Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.75000
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Phonon energies in Hartree :
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-9.363381E-04 -9.363381E-04 2.970748E-04 2.401750E-03 2.558998E-03
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2.558998E-03
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Phonon frequencies in cm-1 :
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- -2.055025E+02 -2.055025E+02 6.520037E+01 5.271231E+02 5.616351E+02
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- 5.616351E+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) 1.00000 0.00000 0.00000
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Phonon energies in Hartree :
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0.000000E+00 0.000000E+00 0.000000E+00 2.208018E-03 2.208018E-03
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2.208018E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 4.846040E+02 4.846040E+02
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- 4.846040E+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 0.062 and wall time 0.062 sec
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anaddb : the run completed succesfully.
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