.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 23h35 ) ================================================================================ -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 kptrlatt 2 0 0 0 2 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 output nesting factor 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 Nb DDB file with 4 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.056 and twall 0.062 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 1.420165E-03 1.583219E-06 1.118315E-02 2 1.637756E-03 4.170392E-12 2.215028E-08 3 1.756669E-03 1.855094E-06 8.564199E-03 4 1.768212E-03 1.419988E-06 6.470182E-03 5 2.048314E-03 1.691862E-06 5.744767E-03 6 2.178013E-03 6.589789E-12 1.979024E-08 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 1.465613E-13 0.000000E+00 2 0.000000E+00 1.438395E-15 0.000000E+00 3 0.000000E+00 9.656875E-16 0.000000E+00 4 1.177620E-03 4.263656E-06 4.379982E-02 5 1.177620E-03 2.861430E-06 2.939498E-02 6 2.928936E-03 1.313635E-12 2.181501E-09 Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.109055E-03 1.306664E-06 1.513417E-02 2 1.449686E-03 3.145061E-12 2.131972E-08 3 1.699128E-03 1.747962E-06 8.625418E-03 4 1.760751E-03 2.729339E-06 1.254186E-02 5 2.033534E-03 8.300786E-07 2.859676E-03 6 2.335053E-03 6.581789E-12 1.719694E-08 Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.420165E-03 1.583219E-06 1.118315E-02 2 1.637756E-03 4.170392E-12 2.215028E-08 3 1.756669E-03 1.855094E-06 8.564199E-03 4 1.768212E-03 1.419988E-06 6.470182E-03 5 2.048314E-03 1.691862E-06 5.744767E-03 6 2.178013E-03 6.589789E-12 1.979024E-08 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.327758E-03 -2.630391E-07 -2.125607E-03 2 1.346773E-03 1.113532E-07 8.746095E-04 3 1.702438E-03 -5.126410E-07 -2.519831E-03 4 2.192701E-03 1.239837E-07 3.673721E-04 5 2.464423E-03 1.853862E-07 4.348581E-04 6 2.473510E-03 1.184562E-07 2.758233E-04 Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 -2.198288E-03 5.518160E-05 1.626768E-01 2 -2.198288E-03 3.588931E-05 1.058027E-01 3 1.051335E-03 1.717405E-08 2.213561E-04 4 1.051335E-03 2.550154E-08 3.286890E-04 5 1.873916E-03 2.425857E-07 9.841599E-04 6 2.292288E-03 3.305498E-06 8.961881E-03 Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 9.618709E-04 6.905753E-06 1.063354E-01 2 1.433630E-03 1.878606E-06 1.302154E-02 3 1.515795E-03 1.150953E-07 7.136367E-04 4 1.576329E-03 1.373949E-07 7.877301E-04 5 2.464011E-03 1.177203E-06 2.762274E-03 6 2.679139E-03 9.368818E-08 1.859495E-04 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.327758E-03 -2.630391E-07 -2.125607E-03 2 1.346773E-03 1.113532E-07 8.746095E-04 3 1.702438E-03 -5.126410E-07 -2.519831E-03 4 2.192701E-03 1.239837E-07 3.673721E-04 5 2.464423E-03 1.853862E-07 4.348581E-04 6 2.473510E-03 1.184562E-07 2.758233E-04 Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 9.618709E-04 6.905753E-06 1.063354E-01 2 1.433630E-03 1.878606E-06 1.302154E-02 3 1.515795E-03 1.150953E-07 7.136367E-04 4 1.576329E-03 1.373949E-07 7.877301E-04 5 2.464011E-03 1.177203E-06 2.762274E-03 6 2.679139E-03 9.368818E-08 1.859495E-04 Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.109055E-03 1.306664E-06 1.513417E-02 2 1.449686E-03 3.145061E-12 2.131972E-08 3 1.699128E-03 1.747962E-06 8.625418E-03 4 1.760751E-03 2.729339E-06 1.254186E-02 5 2.033534E-03 8.300786E-07 2.859676E-03 6 2.335053E-03 6.581789E-12 1.719694E-08 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 1.465613E-13 0.000000E+00 2 0.000000E+00 1.438395E-15 0.000000E+00 3 0.000000E+00 9.656875E-16 0.000000E+00 4 1.177620E-03 4.263656E-06 4.379982E-02 5 1.177620E-03 2.861430E-06 2.939498E-02 6 2.928936E-03 1.313635E-12 2.181501E-09 Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 -2.198288E-03 5.518160E-05 1.626768E-01 2 -2.198288E-03 3.588931E-05 1.058027E-01 3 1.051335E-03 1.717405E-08 2.213561E-04 4 1.051335E-03 2.550154E-08 3.286890E-04 5 1.873916E-03 2.425857E-07 9.841599E-04 6 2.292288E-03 3.305498E-06 8.961881E-03 Superconductivity : isotropic evaluation of parameters from electron-phonon coupling. mka2f: lambda = 2.716620E-07 mka2f: lambda = 4.588554E-10 mka2f: lambda = 8.326698E-13 mka2f: lambda = 1.602389E-15 mka2f: isotropic lambda = 1.221023E-01 mka2f: omegalog = 1.370856E-03 (Ha) 4.328817E+02 (Kelvin) mka2f: input mustar = 1.000000E-02 -mka2f: MacMillan Tc = 3.206734E-08 (Ha) 1.012605E-02 (Kelvin) mka2f_tr_lova: 1/3 trace of TRANSPORT lambda for isppol 1 = 1.392787E-02 Will write phonon FREQS in BoltzTrap format to file t76_BTRAP ================================================================================ 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 1.177620E-03 1.177620E-03 2.928936E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.584577E+02 2.584577E+02 - 6.428272E+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 2.33306944E-06 1.97396398E-03 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 2.33306362E-06 1.97396468E-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 1.97396769E-03 -2.33306509E-06 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 0.00000000E+00 1.97396277E-03 -2.33306592E-06 - 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 1.97396907E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 1.97396415E-03 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.177620E-03 - 1 1.54085804E-06 -2.74969732E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -7.94094733E-07 1.41708068E-03 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.177620E-03 - 1 2.74969732E-03 1.54085804E-06 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 2 -1.41708068E-03 -7.94094733E-07 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 2.928936E-03 ; 1 0.00000000E+00 0.00000000E+00 2.74970041E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 -1.41707824E-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 -1.0 -2.0 1.0 -0.0 -1.0 1.0 1.0 -0.0 -1.0 -2.0 1.0 Symmetry characters of vibration mode # 4 degenerate with vibration mode # 5 2.0 -0.0 -1.0 0.0 -1.0 0.0 2.0 -0.0 -1.0 0.0 -1.0 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 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 1.109055E-03 1.449686E-03 1.699128E-03 1.760751E-03 2.033534E-03 2.335053E-03 Phonon frequencies in cm-1 : - 2.434094E+02 3.181694E+02 3.729156E+02 3.864403E+02 4.463092E+02 - 5.124848E+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 1.109055E-03 ; 1 9.97667935E-04 -1.72801155E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 9.81430879E-04 -1.69988815E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy 1.449686E-03 ; 1 0.00000000E+00 0.00000000E+00 1.44040354E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 2.19895620E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 1.699128E-03 ; 1 2.48390814E-03 1.43408503E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -1.11751376E-03 -6.45196869E-04 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.760751E-03 ; 1 1.36711616E-03 -2.36791465E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -7.16209893E-04 1.24051192E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 2.033534E-03 ; 1 1.55667724E-03 8.98748026E-04 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 1.78315803E-03 1.02950677E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 2.335053E-03 ; 1 0.00000000E+00 0.00000000E+00 3.06310777E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 -1.03404272E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - Proc. 0 individual time (sec): cpu= 0.5 wall= 0.5 ================================================================================ +Total cpu time 0.475 and wall time 0.492 sec anaddb : the run completed succesfully.