.Version 7.7.1 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu4.7 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 : Mon 24 Feb 2014. - ( at 00h54 ) ================================================================================ -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 0.037 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 0.038 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 1.020668E-05 5.930617E-02 2 1.740166E-03 1.379977E-05 5.263624E-02 3 1.758229E-03 7.663530E-06 2.863334E-02 4 1.761928E-03 7.516397E-06 2.796583E-02 5 1.894027E-03 1.667911E-05 5.370255E-02 6 2.138200E-03 1.160321E-05 2.931405E-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 6.435919E-16 0.000000E+00 2 0.000000E+00 3.067990E-08 0.000000E+00 3 0.000000E+00 3.067990E-08 0.000000E+00 4 1.049696E-03 3.227598E-05 3.383351E-01 5 1.049696E-03 3.227598E-05 3.383350E-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 7.274386E-06 8.475517E-02 2 1.330052E-03 8.209926E-06 5.360392E-02 3 1.660483E-03 9.524490E-06 3.989945E-02 4 2.079686E-03 7.826926E-06 2.090211E-02 5 2.147570E-03 2.043625E-05 5.118007E-02 6 2.355010E-03 1.423201E-05 2.963979E-02 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 1.020668E-05 5.930617E-02 2 1.740166E-03 1.379977E-05 5.263624E-02 3 1.758229E-03 7.663530E-06 2.863334E-02 4 1.761928E-03 7.516397E-06 2.796583E-02 5 1.894027E-03 1.667911E-05 5.370255E-02 6 2.138200E-03 1.160321E-05 2.931405E-02 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 7.657801E-04 1.217259E-05 2.397558E-01 2 7.657802E-04 1.253247E-05 2.468441E-01 3 1.699571E-03 1.573018E-05 6.289982E-02 4 1.699571E-03 1.713238E-05 6.850678E-02 5 2.339809E-03 1.266330E-05 2.671655E-02 6 2.339809E-03 1.298350E-05 2.739209E-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 1.862883E-05 4.227410E-01 2 7.134321E-04 1.849309E-05 4.196608E-01 3 7.134322E-04 1.795307E-05 4.074062E-01 4 7.134322E-04 1.839649E-05 4.174687E-01 5 1.797700E-03 4.928914E-06 1.761615E-02 6 1.797700E-03 4.208278E-06 1.504057E-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 1.044756E-05 9.333174E-02 2 1.137077E-03 1.092012E-05 9.755324E-02 3 1.281754E-03 1.316833E-05 9.257964E-02 4 1.281754E-03 1.292106E-05 9.084124E-02 5 2.515384E-03 1.799361E-05 3.284762E-02 6 2.515384E-03 1.780413E-05 3.250171E-02 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 7.657801E-04 1.217259E-05 2.397558E-01 2 7.657802E-04 1.253247E-05 2.468441E-01 3 1.699571E-03 1.573018E-05 6.289982E-02 4 1.699571E-03 1.713238E-05 6.850678E-02 5 2.339809E-03 1.266330E-05 2.671655E-02 6 2.339809E-03 1.298350E-05 2.739209E-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 1.044756E-05 9.333174E-02 2 1.137077E-03 1.092012E-05 9.755324E-02 3 1.281754E-03 1.316833E-05 9.257964E-02 4 1.281754E-03 1.292106E-05 9.084124E-02 5 2.515384E-03 1.799361E-05 3.284762E-02 6 2.515384E-03 1.780413E-05 3.250171E-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 7.274386E-06 8.475517E-02 2 1.330052E-03 8.209926E-06 5.360392E-02 3 1.660483E-03 9.524490E-06 3.989945E-02 4 2.079686E-03 7.826926E-06 2.090211E-02 5 2.147570E-03 2.043625E-05 5.118007E-02 6 2.355010E-03 1.423201E-05 2.963979E-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 6.435919E-16 0.000000E+00 2 0.000000E+00 3.067990E-08 0.000000E+00 3 0.000000E+00 3.067990E-08 0.000000E+00 4 1.049696E-03 3.227598E-05 3.383351E-01 5 1.049696E-03 3.227598E-05 3.383350E-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 1.862883E-05 4.227410E-01 2 7.134321E-04 1.849309E-05 4.196608E-01 3 7.134322E-04 1.795307E-05 4.074062E-01 4 7.134322E-04 1.839649E-05 4.174687E-01 5 1.797700E-03 4.928914E-06 1.761615E-02 6 1.797700E-03 4.208278E-06 1.504057E-02 Superconductivity : isotropic evaluation of parameters from electron-phonon coupling. mka2f: lambda = 8.688975E-07 mka2f: lambda = 1.377640E-09 mka2f: lambda = 2.445175E-12 mka2f: lambda = 4.699287E-15 mka2f: isotropic lambda = 6.013080E-01 mka2f: omegalog = 9.324010E-04 (Ha) 2.944286E+02 (Kelvin) mka2f: input mustar = 1.000000E-02 -mka2f: MacMillan Tc = 4.565765E-05 (Ha) 1.441753E+01 (Kelvin) ================================================================================ Treat the first list of vectors -begin at tcpu 579.277 and twall 579.352 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 2.39346938E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 2.39346938E-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 -2.39346937E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 -2.39346939E-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 2.39346941E-03 0.00000000E+00 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 4 Energy 1.049696E-03 ; 1 9.13293185E-05 -2.39172632E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -9.13293173E-05 2.39172630E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.049696E-03 ; 1 2.39172632E-03 9.13293201E-05 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -2.39172630E-03 -9.13293157E-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= 579.3 wall= 579.4 ================================================================================ +Total cpu time 579.281 and wall time 579.356 sec anaddb : the run completed succesfully.