.Version 10.0.2.1 of ANADDB, released Mar 2024. .(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 : Wed 20 Mar 2024. - ( at 23h36 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 elphflag 1 Miscellaneous information : eivec 1 asr 2 chneut 0 Interatomic Force Constants Inputs : dipdip 0 dipqua 1 quadqu 1 ifcana 1 ifcout 0 Description of grid 1 : brav 1 ngqpt 2 2 2 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Elphon calculation will be carried out elphsmear 0.100000E-01 a2fsmear 0.200000E-04 mustar 0.100000E-01 nqpath 12 qpath 0.333333E+00 0.333333E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.000000E+00 0.000000E+00 0.333333E+00 0.333333E+00 0.000000E+00 0.333333E+00 0.333333E+00 0.500000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.500000E+00 0.000000E+00 0.500000E+00 0.333333E+00 0.333333E+00 0.500000E+00 0.500000E+00 0.000000E+00 0.500000E+00 0.500000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 telphint 1 Smeared weight integration for elphon Elphon: extra electrons per unit cell = 0.100000E+00 kptrlatt 4 0 0 0 4 0 0 0 4 Will keep band dependency in gkk in memory. WARNING: the memory requirements will be multiplied by nbands**2 !!! scalar product will be performed when assembling the gamma matrices. WARNING: with this option you can not distinguish which linewidth comes from which phonon mode !!! Will perform transport calculation in elphon to get resistivity and thermal conductivity as a function of T Minimum temperature for transport outputs: 1.000000E+02 K Maximum temperature for transport outputs: 1.100000E+03 K Number of temperature points for transport outputs: 10 First list of wavevector (reduced coord.) : nph1l 2 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00 Phonon displacements will be output, frozen into supercells Chosen amplitude of frozen displacements = 0.1000000000E+02 Phonon band structure files, with atomic projections, will be output Chosen atoms for projection = 1 2 ================================================================================ 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)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000 R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000 R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393 Unit cell volume ucvol= 2.3843101E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Ti 2) 0.3333333 0.6666667 0.5000000 Ti DDB file with 4 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.046 and twall 0.059 sec 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 ================================================================================ Properties based on electron-phonon coupling Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 6 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 6 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. The set of symmetries contains only one element for this perturbation. The set of symmetries contains only one element for this perturbation. Found 6 symmetries that leave the perturbation invariant. The set of symmetries contains only one element for this perturbation. The set of symmetries contains only one element for this perturbation. Found 6 symmetries that leave the perturbation invariant. The set of symmetries contains only one element for this perturbation. The set of symmetries contains only one element for this perturbation. Found 2 symmetries that leave the perturbation invariant. The set of symmetries contains only one element for this perturbation. The set of symmetries contains only one element for this perturbation. Found 2 symmetries that leave the perturbation invariant. Output of the linewidths for the first point of each segment. Linewidths are given in Hartree. Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.682240E-03 8.048578E-06 3.285015E-02 2 1.716226E-03 2.898014E-06 1.136438E-02 3 1.716226E-03 2.898014E-06 1.136438E-02 4 1.960201E-03 8.290011E-06 2.492002E-02 5 1.960201E-03 8.671754E-06 2.606755E-02 6 2.203370E-03 8.913187E-06 2.120569E-02 Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 0.000000E+00 4.234850E-16 0.000000E+00 2 0.000000E+00 1.442254E-08 0.000000E+00 3 0.000000E+00 9.684000E-09 0.000000E+00 4 1.049696E-03 1.517482E-05 1.590711E-01 5 1.049696E-03 1.018583E-05 1.067736E-01 6 2.778532E-03 2.326062E-06 3.480044E-03 Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 9.956626E-04 6.542456E-06 7.622732E-02 2 1.330052E-03 3.279741E-06 2.141395E-02 3 1.660483E-03 1.456274E-05 6.100541E-02 4 2.079686E-03 2.130736E-06 5.690214E-03 5 2.147570E-03 8.215715E-06 2.057525E-02 6 2.355010E-03 3.653867E-06 7.609596E-03 Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.682240E-03 8.048578E-06 3.285015E-02 2 1.716226E-03 2.898014E-06 1.136438E-02 3 1.716226E-03 2.898014E-06 1.136438E-02 4 1.960201E-03 8.290011E-06 2.492002E-02 5 1.960201E-03 8.671754E-06 2.606755E-02 6 2.203370E-03 8.913187E-06 2.120569E-02 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 9.634250E-04 9.622853E-06 1.197463E-01 2 9.634250E-04 9.622853E-06 1.197463E-01 3 1.825910E-03 1.017430E-05 3.524847E-02 4 1.825910E-03 1.017430E-05 3.524847E-02 5 2.372240E-03 9.648567E-06 1.980340E-02 6 2.372240E-03 9.648567E-06 1.980340E-02 Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 7.134321E-04 1.410148E-06 3.200027E-02 2 7.134321E-04 1.457926E-06 3.308449E-02 3 7.134321E-04 2.095152E-06 4.754495E-02 4 7.134321E-04 2.047374E-06 4.646072E-02 5 1.797700E-03 7.385017E-06 2.639437E-02 6 1.797700E-03 7.385017E-06 2.639437E-02 Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.137077E-03 1.270144E-05 1.134664E-01 2 1.137077E-03 1.270144E-05 1.134664E-01 3 1.281754E-03 7.850748E-06 5.519452E-02 4 1.281754E-03 7.850748E-06 5.519452E-02 5 2.515384E-03 6.831826E-06 1.247160E-02 6 2.515384E-03 6.831826E-06 1.247160E-02 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 9.634250E-04 9.622853E-06 1.197463E-01 2 9.634250E-04 9.622853E-06 1.197463E-01 3 1.825910E-03 1.017430E-05 3.524847E-02 4 1.825910E-03 1.017430E-05 3.524847E-02 5 2.372240E-03 9.648567E-06 1.980340E-02 6 2.372240E-03 9.648567E-06 1.980340E-02 Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.137077E-03 1.270144E-05 1.134664E-01 2 1.137077E-03 1.270144E-05 1.134664E-01 3 1.281754E-03 7.850748E-06 5.519452E-02 4 1.281754E-03 7.850748E-06 5.519452E-02 5 2.515384E-03 6.831826E-06 1.247160E-02 6 2.515384E-03 6.831826E-06 1.247160E-02 Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 9.956626E-04 6.542456E-06 7.622732E-02 2 1.330052E-03 3.279741E-06 2.141395E-02 3 1.660483E-03 1.456274E-05 6.100541E-02 4 2.079686E-03 2.130736E-06 5.690214E-03 5 2.147570E-03 8.215715E-06 2.057525E-02 6 2.355010E-03 3.653867E-06 7.609596E-03 Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 0.000000E+00 4.234850E-16 0.000000E+00 2 0.000000E+00 1.442254E-08 0.000000E+00 3 0.000000E+00 9.684000E-09 0.000000E+00 4 1.049696E-03 1.517482E-05 1.590711E-01 5 1.049696E-03 1.018583E-05 1.067736E-01 6 2.778532E-03 2.326062E-06 3.480044E-03 Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 7.134321E-04 1.410148E-06 3.200027E-02 2 7.134321E-04 1.457926E-06 3.308449E-02 3 7.134321E-04 2.095152E-06 4.754495E-02 4 7.134321E-04 2.047374E-06 4.646072E-02 5 1.797700E-03 7.385017E-06 2.639437E-02 6 1.797700E-03 7.385017E-06 2.639437E-02 Superconductivity : isotropic evaluation of parameters from electron-phonon coupling. mka2f: lambda = 4.749325E-07 mka2f: lambda = 7.401492E-10 mka2f: lambda = 1.289986E-12 mka2f: lambda = 2.449331E-15 mka2f: isotropic lambda = 3.031022E-01 mka2f: omegalog = 1.054314E-03 (Ha) 3.329257E+02 (Kelvin) mka2f: input mustar = 1.000000E-02 -mka2f: MacMillan Tc = 8.370846E-06 (Ha) 2.643301E+00 (Kelvin) mka2f_tr_lova: 1/3 trace of TRANSPORT lambda for isppol 1 = 3.792523E-01 ================================================================================ 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 1.049696E-03 1.049696E-03 2.778532E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.303815E+02 2.303815E+02 - 6.098173E+02 Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 -2.57742803E-07 -2.39346939E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -2.57742803E-07 -2.39346939E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 0.00000000E+00 -2.39346939E-03 2.57742806E-07 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 -2.39346939E-03 2.57742806E-07 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) - 1 2.39346941E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 2.39346941E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.049696E-03 - 1 8.93087018E-07 -2.39346924E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -8.93087018E-07 2.39346924E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.049696E-03 - 1 2.39346924E-03 8.93087018E-07 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -2.39346924E-03 -8.93087018E-07 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 2.778532E-03 ; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 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 2.0 -2.0 1.0 -1.0 -0.0 0.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -0.0 0.0 1.0 -1.0 2.0 -2.0 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 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 -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) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 9.956626E-04 1.330052E-03 1.660483E-03 2.079686E-03 2.147570E-03 2.355010E-03 Phonon frequencies in cm-1 : - 2.185227E+02 2.919126E+02 3.644339E+02 4.564382E+02 4.713370E+02 - 5.168649E+02 Eigendisplacements (will be given, for each mode : in cartesian coordinates for each atom the real part of the displacement vector, then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero) Mode number 1 Energy 9.956626E-04 ; 1 1.19673470E-03 -2.07280531E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 1.19673470E-03 -2.07280531E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 1.330052E-03 ; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 2.39346941E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 1.660483E-03 ; 1 1.19673470E-03 -2.07280531E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -1.19673470E-03 2.07280531E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 2.079686E-03 ; 1 0.00000000E+00 0.00000000E+00 2.39346941E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 2.147570E-03 ; 1 2.07280531E-03 1.19673470E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -2.07280531E-03 -1.19673470E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 2.355010E-03 ; 1 2.07280531E-03 1.19673470E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 2.07280531E-03 1.19673470E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - Proc. 0 individual time (sec): cpu= 1.6 wall= 1.7 ================================================================================ +Total cpu time 1.614 and wall time 1.671 sec anaddb : the run completed succesfully.