.Version 7.7.1 of ANADDB .(MPI version, prepared for a x86_64_linux_intel12.1 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 22 Feb 2014. - ( at 23h39 ) ================================================================================ -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 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 !!! 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 -begin at tcpu 0.032 and twall 0.036 sec 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 Now the whole DDB is in central memory ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.034 and twall 0.038 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 1.409904E-03 6.083872E-06 5.708063E-03 2 1.740166E-03 7.381519E-06 4.546240E-03 3 1.758229E-03 2.538791E-06 1.531664E-03 4 1.761928E-03 2.678910E-06 1.609420E-03 5 1.894027E-03 1.105684E-05 5.748394E-03 6 2.138200E-03 6.555095E-06 2.674054E-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 7.510220E-16 0.000000E+00 2 0.000000E+00 1.104476E-08 0.000000E+00 3 0.000000E+00 1.104476E-08 0.000000E+00 4 1.049696E-03 1.161935E-05 1.966722E-02 5 1.049696E-03 1.161935E-05 1.966722E-02 6 2.778532E-03 2.326062E-06 5.619247E-04 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 1.659346E-06 3.121765E-03 2 1.330052E-03 3.279741E-06 3.457723E-03 3 1.660483E-03 3.432429E-06 2.321776E-03 4 2.079686E-03 2.130736E-06 9.188023E-04 5 2.147570E-03 1.841198E-05 7.445497E-03 6 2.355010E-03 8.094673E-06 2.722084E-03 Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.409904E-03 6.083872E-06 5.708063E-03 2 1.740166E-03 7.381519E-06 4.546240E-03 3 1.758229E-03 2.538791E-06 1.531664E-03 4 1.761928E-03 2.678910E-06 1.609420E-03 5 1.894027E-03 1.105684E-05 5.748394E-03 6 2.138200E-03 6.555095E-06 2.674054E-03 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 7.657802E-04 7.827264E-06 2.489370E-02 2 7.657806E-04 7.827267E-06 2.489368E-02 3 1.699571E-03 8.882239E-06 5.734976E-03 4 1.699571E-03 8.882258E-06 5.734987E-03 5 2.339808E-03 8.065667E-06 2.747687E-03 6 2.339809E-03 8.065665E-06 2.747685E-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 1.606004E-06 5.884764E-03 2 7.134321E-04 1.606004E-06 5.884764E-03 3 7.134322E-04 1.606004E-06 5.884764E-03 4 7.134322E-04 1.606004E-06 5.884764E-03 5 1.797700E-03 7.385010E-06 4.261911E-03 6 1.797700E-03 7.385023E-06 4.261918E-03 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 7.385238E-06 1.065301E-02 2 1.137077E-03 7.385238E-06 1.065301E-02 3 1.281754E-03 8.391809E-06 9.526512E-03 4 1.281754E-03 8.391807E-06 9.526502E-03 5 2.515384E-03 9.943324E-06 2.930965E-03 6 2.515385E-03 9.943366E-06 2.930975E-03 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 7.657802E-04 7.827264E-06 2.489370E-02 2 7.657806E-04 7.827267E-06 2.489368E-02 3 1.699571E-03 8.882239E-06 5.734976E-03 4 1.699571E-03 8.882258E-06 5.734987E-03 5 2.339808E-03 8.065667E-06 2.747687E-03 6 2.339809E-03 8.065665E-06 2.747685E-03 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 7.385238E-06 1.065301E-02 2 1.137077E-03 7.385238E-06 1.065301E-02 3 1.281754E-03 8.391809E-06 9.526512E-03 4 1.281754E-03 8.391807E-06 9.526502E-03 5 2.515384E-03 9.943324E-06 2.930965E-03 6 2.515385E-03 9.943366E-06 2.930975E-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 1.659346E-06 3.121765E-03 2 1.330052E-03 3.279741E-06 3.457723E-03 3 1.660483E-03 3.432429E-06 2.321776E-03 4 2.079686E-03 2.130736E-06 9.188023E-04 5 2.147570E-03 1.841198E-05 7.445497E-03 6 2.355010E-03 8.094673E-06 2.722084E-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 7.510220E-16 0.000000E+00 2 0.000000E+00 1.104476E-08 0.000000E+00 3 0.000000E+00 1.104476E-08 0.000000E+00 4 1.049696E-03 1.161935E-05 1.966722E-02 5 1.049696E-03 1.161935E-05 1.966722E-02 6 2.778532E-03 2.326062E-06 5.619247E-04 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 1.606004E-06 5.884764E-03 2 7.134321E-04 1.606004E-06 5.884764E-03 3 7.134322E-04 1.606004E-06 5.884764E-03 4 7.134322E-04 1.606004E-06 5.884764E-03 5 1.797700E-03 7.385010E-06 4.261911E-03 6 1.797700E-03 7.385023E-06 4.261918E-03 Superconductivity : isotropic evaluation of parameters from electron-phonon coupling. mka2f: lambda = 7.276614E-08 mka2f: lambda = 1.210753E-10 mka2f: lambda = 2.218905E-13 mka2f: lambda = 4.361596E-16 mka2f: isotropic lambda = 4.065900E-02 mka2f: omegalog = 1.105525E-03 (Ha) 3.490967E+02 (Kelvin) mka2f: input mustar = 1.000000E-02 -mka2f: MacMillan Tc = 3.209026E-19 (Ha) 1.013329E-13 (Kelvin) mka2f_tr: 1/3 trace of TRANSPORT lambda for isppol 1 = 4.197218E-02 ================================================================================ Treat the first list of vectors -begin at tcpu 94.673 and twall 94.763 sec 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 2.303816E+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) Mode number 1 Energy 0.000000E+00 Attention : low frequency mode. (Could be unstable or acoustic mode) ; 1 0.00000000E+00 0.00000000E+00 2.39346932E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 2.39346932E-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 -2.39346932E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 -2.39346933E-03 0.00000000E+00 ; 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 2.39346940E-03 0.00000000E+00 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 2.39346942E-03 0.00000000E+00 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.049696E-03 ; 1 9.15479116E-05 -2.39171796E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -9.15479103E-05 2.39171795E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.049696E-03 ; 1 2.39171796E-03 9.15479132E-05 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -2.39171795E-03 -9.15479087E-05 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) Mode number 1 Energy 9.956626E-04 ; 1 1.19672088E-03 -2.07281327E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 1.19672087E-03 -2.07281332E-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 2.39346940E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 1.660483E-03 ; 1 1.19669672E-03 -2.07282726E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -1.19669668E-03 2.07282724E-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 2.39346940E-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 2.07282728E-03 1.19669674E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -2.07282722E-03 -1.19669666E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 2.355010E-03 ; 1 2.07281325E-03 1.19672086E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 2.07281334E-03 1.19672089E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - Proc. 0 individual time (sec): cpu= 94.7 wall= 94.9 ================================================================================ +Total cpu time 94.682 and wall time 94.858 sec anaddb : the run completed succesfully.