.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 12h11 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : asr 1 Interatomic Force Constants Inputs : dipdip 0 dipqua 1 quadqu 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 2 2 2 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+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 5.0838809 5.0838809 G(1)= -0.0983501 0.0983501 0.0983501 R(2)= 5.0838809 0.0000000 5.0838809 G(2)= 0.0983501 -0.0983501 0.0983501 R(3)= 5.0838809 5.0838809 0.0000000 G(3)= 0.0983501 0.0983501 -0.0983501 Unit cell volume ucvol= 2.6279439E+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 Si 2) 0.2500000 0.2500000 0.2500000 Si DDB file with 4 blocks has been read. ================================================================================ Dynamical Quadrupoles Tensor (units: e Bohr) atom dir Qxx Qyy Qzz Qyz Qxz Qxy 1 x 0.000000 0.000000 0.000000 16.330466 0.000000 0.000000 1 y -0.000000 0.000000 -0.000000 0.000000 16.330466 0.000000 1 z -0.000000 -0.000000 0.000000 -0.000000 0.000000 16.330466 2 x -0.000000 -0.000000 -0.000000 -16.330471 -0.000000 -0.000000 2 y 0.000000 -0.000000 0.000000 -0.000000 -16.330471 -0.000000 2 z -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -16.330471 ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -0.188514 0.000000 1 2 0.000000 0.000000 1 3 0.000000 0.000000 2 1 0.000000 0.000000 2 2 -0.188514 0.000000 2 3 -0.000000 0.000000 3 1 -0.000000 0.000000 3 2 -0.000000 0.000000 3 3 -0.188514 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 0.000000E+00 0.000000E+00 0.000000E+00 1 2 0.000000E+00 0.000000E+00 0.000000E+00 1 3 0.000000E+00 0.000000E+00 0.000000E+00 2 1 0.000000E+00 0.000000E+00 0.000000E+00 2 2 0.000000E+00 0.000000E+00 0.000000E+00 2 3 0.000000E+00 0.000000E+00 0.000000E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.026 and twall 0.032 sec Warning : due to the use of quadrupolar fields, the width of the reciprocal space gaussians in ewald9 has been set to eta= 1.2618 1/bohr and the real-space sums have been neglected. One should check whether this choice leads to correct results for the specific system under study and q-point grid. It is recommended to check that calculations with dipdip=1 and -1 (both with dipquad=0 and quadquad=0) lead to identical results. Otherwise increase the resolution of the q-point grid and repeat this test. Homogeneous q point set in the B.Z. Grid q points : 8 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 3) 0.00000000E+00 5.00000000E-01 0.00000000E+00 4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 6) 5.00000000E-01 0.00000000E+00 5.00000000E-01 7) 0.00000000E+00 5.00000000E-01 5.00000000E-01 8) 5.00000000E-01 5.00000000E-01 5.00000000E-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 2.343602E-03 2.343602E-03 2.343602E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 5.143613E+02 5.143613E+02 - 5.143613E+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 -3.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 0.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 1.0 -1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 Symmetry characters of vibration mode # 4 degenerate with vibration modes # 5 to 6 3.0 3.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 0.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 -0.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 0.0 0.0 0.0 0.0 -0.0 -0.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 - - Proc. 0 individual time (sec): cpu= 0.0 wall= 0.1 ================================================================================ +Total cpu time 0.043 and wall time 0.059 sec anaddb : the run completed succesfully.