.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 12h10 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- 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)= 5.7516427 -9.9524878 0.0000000 G(1)= 0.0869317 -0.0502387 0.0000000 R(2)= 5.7516427 9.9524878 0.0000000 G(2)= 0.0869317 0.0502387 0.0000000 R(3)= 0.0000000 0.0000000 9.0914483 G(3)= 0.0000000 0.0000000 0.1099935 Unit cell volume ucvol= 1.0408464E+03 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19951902E+02 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.5036991 0.1731798 0.4980169 Na 2) 0.1731798 0.5036991 0.4980169 Na 3) 0.4963009 0.8268202 0.9980169 Na 4) 0.8268202 0.4963009 0.9980169 Na 5) 0.8417492 0.8417492 0.4611135 Si 6) 0.1582508 0.1582508 0.9611135 Si 7) 0.0859587 0.0859587 0.6223103 O 8) 0.9140413 0.9140413 0.1223103 O 9) 0.5811871 0.8414808 0.5169712 O 10) 0.4188129 0.1585192 0.0169712 O 11) 0.8414808 0.5811871 0.5169712 O 12) 0.1585192 0.4188129 0.0169712 O DDB file with 1 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 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 1.028874E+00 1.618259E-02 -1.512360E-02 1 2 -6.019358E-02 1.056421E+00 1.381901E-02 1 3 -1.368700E-02 4.741111E-03 1.041306E+00 2 1 1.028874E+00 -1.618259E-02 -1.512360E-02 2 2 6.019358E-02 1.056421E+00 -1.381901E-02 2 3 -1.368700E-02 -4.741111E-03 1.041306E+00 3 1 1.028874E+00 1.618259E-02 1.512360E-02 3 2 -6.019358E-02 1.056421E+00 -1.381901E-02 3 3 1.368700E-02 -4.741111E-03 1.041306E+00 4 1 1.028874E+00 -1.618259E-02 1.512360E-02 4 2 6.019358E-02 1.056421E+00 1.381901E-02 4 3 1.368700E-02 4.741111E-03 1.041306E+00 5 1 2.789863E+00 7.832731E-17 1.673059E-01 5 2 1.274024E-17 2.579098E+00 -2.020058E-18 5 3 -2.480729E-01 0.000000E+00 3.002188E+00 6 1 2.789863E+00 7.832731E-17 -1.673059E-01 6 2 2.363047E-17 2.579098E+00 2.020058E-18 6 3 2.480729E-01 0.000000E+00 3.002188E+00 7 1 -1.837665E+00 2.773476E-16 -7.629332E-01 7 2 1.882719E-17 -1.022240E+00 1.362528E-17 7 3 -6.451517E-01 0.000000E+00 -2.330057E+00 8 1 -1.837665E+00 2.773476E-16 7.629332E-01 8 2 1.882719E-17 -1.022240E+00 -1.362528E-17 8 3 6.451517E-01 0.000000E+00 -2.330057E+00 9 1 -1.505144E+00 2.620232E-01 2.410132E-02 9 2 3.760191E-01 -1.834772E+00 -9.425671E-02 9 3 8.942113E-02 -7.221322E-02 -1.377178E+00 10 1 -1.505144E+00 2.620232E-01 -2.410132E-02 10 2 3.760191E-01 -1.834772E+00 9.425671E-02 10 3 -8.942113E-02 7.221322E-02 -1.377178E+00 11 1 -1.505144E+00 -2.620232E-01 2.410132E-02 11 2 -3.760191E-01 -1.834772E+00 9.425671E-02 11 3 8.942113E-02 7.221322E-02 -1.377178E+00 12 1 -1.505144E+00 -2.620232E-01 -2.410132E-02 12 2 -3.760191E-01 -1.834772E+00 -9.425671E-02 12 3 -8.942113E-02 -7.221322E-02 -1.377178E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Treat the first list of vectors Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : -1.737665E-04 1.845966E-06 1.385318E-04 6.280322E-04 7.278206E-04 8.035222E-04 8.396233E-04 8.650919E-04 8.734453E-04 8.936727E-04 9.110054E-04 9.435039E-04 1.030657E-03 1.064093E-03 1.066865E-03 1.073485E-03 1.074566E-03 1.169546E-03 1.174489E-03 1.317844E-03 1.324896E-03 1.685125E-03 1.724881E-03 1.804837E-03 1.818947E-03 2.175841E-03 2.273475E-03 2.348673E-03 2.567356E-03 3.163779E-03 3.896382E-03 3.961282E-03 4.250635E-03 4.309916E-03 4.552081E-03 4.556365E-03 Phonon frequencies in cm-1 : - -3.813734E+01 4.051427E-01 3.040422E+01 1.378371E+02 1.597382E+02 - 1.763527E+02 1.842760E+02 1.898657E+02 1.916991E+02 1.961385E+02 - 1.999426E+02 2.070752E+02 2.262030E+02 2.335414E+02 2.341497E+02 - 2.356027E+02 2.358401E+02 2.566857E+02 2.577706E+02 2.892332E+02 - 2.907811E+02 3.698421E+02 3.785676E+02 3.961160E+02 3.992128E+02 - 4.775419E+02 4.989701E+02 5.154741E+02 5.634695E+02 6.943692E+02 - 8.551570E+02 8.694008E+02 9.329064E+02 9.459172E+02 9.990663E+02 - 1.000006E+03 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 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 2 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 3 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 4 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 5 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 6 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 7 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 8 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 9 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 10 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 11 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 12 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 13 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 14 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 15 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 16 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 17 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 18 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 19 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 20 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 21 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 22 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 23 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 24 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 25 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 26 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 27 1.0 -1.0 -1.0 1.0 Symmetry characters of vibration mode # 28 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 29 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 30 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 31 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 32 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 33 1.0 1.0 -1.0 -1.0 Symmetry characters of vibration mode # 34 1.0 1.0 1.0 1.0 Symmetry characters of vibration mode # 35 1.0 -1.0 1.0 -1.0 Symmetry characters of vibration mode # 36 1.0 -1.0 -1.0 1.0 - - Proc. 0 individual time (sec): cpu= 0.0 wall= 0.1 ================================================================================ +Total cpu time 0.042 and wall time 0.060 sec anaddb : the run completed succesfully.