.Version 9.11.2 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Sat 15 Jul 2023. - ( at 12h03 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : eivec 4 asr 1 Interatomic Force Constants Inputs : dipdip 1 dipqua 1 quadqu 1 ifcana 0 ifcout 0 Description of grid 1 : brav 2 ngqpt 6 6 6 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 5 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 3.75000000E-01 3.75000000E-01 7.50000000E-01 1.000E+00 5.00000000E-01 5.00000000E-01 1.00000000E+00 1.000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00 5.00000000E-01 2.50000000E-01 7.50000000E-01 1.000E+00 Second list of wavevector (cart. coord.) : nph2l 1 qph2l 1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00 ================================================================================ read the DDB information and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 3.9400000 3.9400000 G(1)= -0.1269036 0.1269036 0.1269036 R(2)= 3.9400000 0.0000000 3.9400000 G(2)= 0.1269036 -0.1269036 0.1269036 R(3)= 3.9400000 3.9400000 0.0000000 G(3)= 0.1269036 0.1269036 -0.1269036 Unit cell volume ucvol= 1.2232597E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 V 2) 0.5000000 0.5000000 0.5000000 N DDB file with 18 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.034 and twall 0.046 sec Homogeneous q point set in the B.Z. Grid q points : 108 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 0.00000000E+00 1.66666667E-01 1.66666667E-01 3) 0.00000000E+00 3.33333333E-01 3.33333333E-01 4) 0.00000000E+00 5.00000000E-01 5.00000000E-01 5) 0.00000000E+00 -3.33333333E-01 -3.33333333E-01 6) 0.00000000E+00 -1.66666667E-01 -1.66666667E-01 7) 1.66666667E-01 0.00000000E+00 1.66666667E-01 8) 1.66666667E-01 1.66666667E-01 3.33333333E-01 9) 1.66666667E-01 3.33333333E-01 5.00000000E-01 10) 1.66666667E-01 5.00000000E-01 6.66666667E-01 11) 1.66666667E-01 -3.33333333E-01 -1.66666667E-01 12) 1.66666667E-01 -1.66666667E-01 5.55111512E-17 13) 3.33333333E-01 0.00000000E+00 3.33333333E-01 14) 3.33333333E-01 1.66666667E-01 5.00000000E-01 15) 3.33333333E-01 3.33333333E-01 6.66666667E-01 16) 3.33333333E-01 -3.33333333E-01 -3.33066907E-16 17) 3.33333333E-01 -1.66666667E-01 1.66666667E-01 18) 5.00000000E-01 0.00000000E+00 5.00000000E-01 19) 5.00000000E-01 1.66666667E-01 6.66666667E-01 20) 5.00000000E-01 -1.66666667E-01 3.33333333E-01 The interatomic forces have been obtained ================================================================================ Treat the first list of vectors Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 2.208018E-03 2.208018E-03 2.208018E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 4.846040E+02 4.846040E+02 - 4.846040E+02 Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.) For each vibration mode, or group of modes if degenerate, the characters are given for each symmetry operation (see the list in the log file). Symmetry characters of vibration mode # 1 degenerate with vibration modes # 2 to 3 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 -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 -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 Symmetry characters of vibration mode # 4 degenerate with vibration modes # 5 to 6 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 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 -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 Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.75000 Phonon energies in Hartree : -8.173872E-04 -7.050620E-04 -2.274598E-04 2.474796E-03 2.493010E-03 2.605133E-03 Phonon frequencies in cm-1 : - -1.793958E+02 -1.547432E+02 -4.992165E+01 5.431549E+02 5.471525E+02 - 5.717606E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 1.00000 Phonon energies in Hartree : -8.245779E-04 -5.814703E-04 -5.814703E-04 2.480723E-03 2.480723E-03 2.709626E-03 Phonon frequencies in cm-1 : - -1.809739E+02 -1.276180E+02 -1.276180E+02 5.444558E+02 5.444558E+02 - 5.946942E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 8.590688E-04 8.590688E-04 9.821447E-04 2.327622E-03 2.327622E-03 2.630048E-03 Phonon frequencies in cm-1 : - 1.885438E+02 1.885438E+02 2.155559E+02 5.108541E+02 5.108541E+02 - 5.772289E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.75000 Phonon energies in Hartree : -9.363381E-04 -9.363381E-04 2.970748E-04 2.401750E-03 2.558998E-03 2.558998E-03 Phonon frequencies in cm-1 : - -2.055025E+02 -2.055025E+02 6.520037E+01 5.271231E+02 5.616351E+02 - 5.616351E+02 ================================================================================ Treat the second list of vectors Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 1.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 2.208018E-03 2.208018E-03 2.208018E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 4.846040E+02 4.846040E+02 - 4.846040E+02 - - Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1 ================================================================================ +Total cpu time 0.068 and wall time 0.086 sec anaddb : the run completed succesfully.