.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 12h08 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipqua 1 quadqu 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 7 7 7 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Phonon DOS information : dosdeltae 9.11267051E-07 dossmear 4.55633525E-06 Description of grid 2 (Fourier interp. or BZ sampling): ng2qpt 10 10 10 ngrids 4 q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Second list of wavevector (cart. coord.) : nph2l 3 qph2l 3.83564741E-02 -1.44499921E-01 -7.84758465E-02 0.000E+00 7.67129481E-02 0.00000000E+00 1.18970700E-02 0.000E+00 2.61860039E-02 -9.86502435E-02 -1.68848763E-01 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)= 12.3168655 -3.2694241 0.0000000 G(1)= 0.0405947 -0.1529321 -0.0830553 R(2)= 12.3168655 3.2694241 0.0000000 G(2)= 0.0405947 0.1529321 -0.0830553 R(3)= 11.4490201 0.0000000 5.5959134 G(3)= 0.0000000 0.0000000 0.1787018 Unit cell volume ucvol= 4.5068432E+02 bohr^3 Angles (23,13,12)= 2.97318683E+01 2.97318683E+01 2.97318683E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Rb 2) 0.5000000 0.5000000 0.5000000 Y 3) 0.7745048 0.7745048 0.7745048 O 4) 0.2254952 0.2254952 0.2254952 O DDB file with 44 blocks has been read. ================================================================================ 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 -0.000193 0.000000 1 2 -0.000000 0.000000 1 3 0.000222 0.000000 2 1 0.000000 0.000000 2 2 -0.001626 0.000000 2 3 0.000000 0.000000 3 1 0.000222 0.000000 3 2 -0.000000 0.000000 3 3 -0.001592 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 1.710113E+00 -7.919866E-17 9.734351E-02 1 2 5.924980E-16 1.082437E+00 -1.063635E-17 1 3 9.734351E-02 2.943168E-17 1.097534E+00 2 1 2.538139E+00 4.493450E-17 -2.510906E-01 2 2 -6.146472E-16 4.157185E+00 2.406454E-17 2 3 -2.510906E-01 1.186702E-16 4.118245E+00 3 1 -2.124126E+00 1.713208E-17 7.687354E-02 3 2 1.107460E-17 -2.619811E+00 -6.714094E-18 3 3 7.687354E-02 -7.405092E-17 -2.607889E+00 4 1 -2.124126E+00 1.713208E-17 7.687354E-02 4 2 1.107460E-17 -2.619811E+00 -6.714094E-18 4 3 7.687354E-02 -7.405092E-17 -2.607889E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.048 and twall 0.058 sec Homogeneous q point set in the B.Z. Grid q points : 343 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 1.42857143E-01 0.00000000E+00 0.00000000E+00 3) 2.85714286E-01 0.00000000E+00 0.00000000E+00 4) 4.28571429E-01 0.00000000E+00 0.00000000E+00 5) -4.28571429E-01 0.00000000E+00 0.00000000E+00 6) -2.85714286E-01 0.00000000E+00 0.00000000E+00 7) -1.42857143E-01 0.00000000E+00 0.00000000E+00 8) 0.00000000E+00 1.42857143E-01 0.00000000E+00 9) 1.42857143E-01 1.42857143E-01 0.00000000E+00 10) 2.85714286E-01 1.42857143E-01 0.00000000E+00 11) 4.28571429E-01 1.42857143E-01 0.00000000E+00 12) -4.28571429E-01 1.42857143E-01 0.00000000E+00 13) -2.85714286E-01 1.42857143E-01 0.00000000E+00 14) -1.42857143E-01 1.42857143E-01 0.00000000E+00 15) 0.00000000E+00 2.85714286E-01 0.00000000E+00 16) 1.42857143E-01 2.85714286E-01 0.00000000E+00 17) 2.85714286E-01 2.85714286E-01 0.00000000E+00 18) 4.28571429E-01 2.85714286E-01 0.00000000E+00 19) -4.28571429E-01 2.85714286E-01 0.00000000E+00 20) -2.85714286E-01 2.85714286E-01 0.00000000E+00 The interatomic forces have been obtained ================================================================================ Calculation of phonon density of states Average speed of sound partial sums: 0.1486395487E-02 (at units) - = 3.2518 [km/s] Debye frequency from partial sums: 0.7556613653E-03 (Ha) - = 0.4972012935E+01 (THz) -Debye temperature from partial sums: 0.2386187031E+03 (K) Average speed of sound: 0.2136901345E-02 (at units) - = 4.6749 [km/s] Debye frequency from DOS: 0.1086368872E-02 (Ha) - = 0.7147963798E+01 (THz) -Debye temperature from DOS: 0.3430477503E+03 (K) ================================================================================ 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 3.433910E-04 3.433910E-04 6.900011E-04 1.121977E-03 1.121977E-03 1.587075E-03 1.587075E-03 1.610802E-03 2.131989E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 7.536561E+01 7.536561E+01 - 1.514377E+02 2.462455E+02 2.462455E+02 3.483226E+02 3.483226E+02 - 3.535302E+02 4.679175E+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 -0.0 -0.0 1.0 -1.0 -0.0 0.0 1.0 -1.0 Symmetry characters of vibration mode # 4 degenerate with vibration mode # 5 2.0 -2.0 0.0 -0.0 -1.0 1.0 0.0 -0.0 -1.0 1.0 0.0 0.0 Symmetry characters of vibration mode # 6 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 7 degenerate with vibration mode # 8 2.0 -2.0 0.0 -0.0 -1.0 1.0 -0.0 0.0 -1.0 1.0 -0.0 0.0 Symmetry characters of vibration mode # 9 degenerate with vibration mode # 10 2.0 2.0 -0.0 -0.0 -1.0 -1.0 0.0 -0.0 -1.0 -1.0 0.0 0.0 Symmetry characters of vibration mode # 11 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 12 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.00000 Phonon energies in Hartree : 2.962432E-04 3.063400E-04 4.628342E-04 5.327633E-04 7.011442E-04 8.572773E-04 1.227321E-03 1.338899E-03 1.541901E-03 1.694968E-03 1.845707E-03 2.303123E-03 Phonon frequencies in cm-1 : - 6.501786E+01 6.723387E+01 1.015804E+02 1.169280E+02 1.538834E+02 - 1.881506E+02 2.693657E+02 2.938544E+02 3.384081E+02 3.720024E+02 - 4.050858E+02 5.054771E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 3.496778E-04 4.481775E-04 5.754190E-04 6.727184E-04 6.845065E-04 1.156963E-03 1.356445E-03 1.432453E-03 1.469467E-03 1.542879E-03 1.717662E-03 2.193050E-03 Phonon frequencies in cm-1 : - 7.674541E+01 9.836359E+01 1.262899E+02 1.476446E+02 1.502318E+02 - 2.539239E+02 2.977052E+02 3.143871E+02 3.225107E+02 3.386229E+02 - 3.769832E+02 4.813189E+02 ================================================================================ Treat the second list of vectors Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.22716 -0.85579 -0.46477 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 3.433910E-04 3.506457E-04 6.915281E-04 1.121977E-03 1.587075E-03 1.587075E-03 1.603722E-03 2.131989E-03 2.332203E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 7.536561E+01 7.695783E+01 - 1.517729E+02 2.462455E+02 3.483226E+02 3.483226E+02 3.519764E+02 - 4.679175E+02 5.118594E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.98819 0.00000 0.15325 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 3.433910E-04 3.433910E-04 8.670526E-04 1.121977E-03 1.121977E-03 1.587075E-03 1.587075E-03 2.131989E-03 2.285953E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 7.536561E+01 7.536561E+01 - 1.902961E+02 2.462455E+02 2.462455E+02 3.483226E+02 3.483226E+02 - 4.679175E+02 5.017088E+02 Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.13272 -0.50000 -0.85579 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 3.433910E-04 3.507671E-04 6.900011E-04 1.121977E-03 1.587075E-03 1.587075E-03 1.610802E-03 2.131989E-03 2.333575E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 7.536561E+01 7.698448E+01 - 1.514377E+02 2.462455E+02 3.483226E+02 3.483226E+02 3.535302E+02 - 4.679175E+02 5.121605E+02 - - Proc. 0 individual time (sec): cpu= 9.1 wall= 9.1 ================================================================================ +Total cpu time 9.052 and wall time 9.098 sec anaddb : the run completed succesfully.