.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 12h07 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 elphflag 1 Miscellaneous information : eivec 1 asr 1 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 5 qpath 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.500000E+00 -0.500000E+00 0.250000E+00 0.250000E+00 0.250000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.500000E+00 0.000000E+00 0.000000E+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 ================================================================================ 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)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393 R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393 R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000 Unit cell volume ucvol= 1.3009727E+02 bohr^3 Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Li DDB file with 3 blocks has been read. ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.030 and twall 0.036 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 6 symmetries that leave the perturbation invariant. Found 6 symmetries that leave the perturbation invariant. Found 6 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 2 symmetries that leave the perturbation invariant. Found 2 symmetries that leave the perturbation invariant. 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 = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 0.000000E+00 1.550107E-20 0.000000E+00 2 0.000000E+00 1.722342E-20 0.000000E+00 3 0.000000E+00 1.463990E-20 0.000000E+00 Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.511044E-03 1.852803E-04 1.108110E+00 2 1.511044E-03 1.852803E-04 1.108110E+00 3 1.511044E-03 1.852803E-04 1.108110E+00 Q point = 2.500000E-01 2.500000E-01 2.500000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 -2.282396E-03 1.342939E-04 3.520320E-01 2 -2.282396E-03 1.342939E-04 3.520320E-01 3 -2.282396E-03 1.342939E-04 3.520320E-01 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 1.550107E-20 0.000000E+00 2 0.000000E+00 1.722342E-20 0.000000E+00 3 0.000000E+00 1.463990E-20 0.000000E+00 Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 -2.530419E-03 1.676735E-04 3.575917E-01 2 -1.939164E-03 3.508736E-05 1.274175E-01 3 9.414580E-04 1.584671E-04 2.441434E+00 Superconductivity : isotropic evaluation of parameters from electron-phonon coupling. mka2f: lambda = 4.648349E-06 mka2f: lambda = 6.982389E-09 mka2f: lambda = 1.193103E-11 mka2f: lambda = 2.230141E-14 mka2f: isotropic lambda = 3.363616E+00 mka2f: omegalog = 1.003728E-03 (Ha) 3.169517E+02 (Kelvin) mka2f: input mustar = 1.000000E-02 -mka2f: MacMillan Tc = 2.143205E-04 (Ha) 6.767698E+01 (Kelvin) ================================================================================ 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 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 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 0.00000000E+00 8.89014669E-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 8.89014669E-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 8.89014669E-03 0.00000000E+00 0.00000000E+00 - 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 -1.0 1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 -0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 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 : -2.530419E-03 -1.939164E-03 9.414580E-04 Phonon frequencies in cm-1 : - -5.553627E+02 -4.255974E+02 2.066262E+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 -2.530419E-03 Attention : low frequency mode. (Could be unstable or acoustic mode) ; 1 8.89014669E-03 0.00000000E+00 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 2 Energy -1.939164E-03 Attention : low frequency mode. (Could be unstable or acoustic mode) ; 1 0.00000000E+00 6.28628301E-03 -6.28628301E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 3 Energy 9.414580E-04 ; 1 0.00000000E+00 6.28628301E-03 6.28628301E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 - - Proc. 0 individual time (sec): cpu= 24.0 wall= 24.1 ================================================================================ +Total cpu time 24.003 and wall time 24.074 sec anaddb : the run completed succesfully.