.Version 6.13.2 of ANADDB .(MPI version, prepared for a x86_64_linux_gnu4.4 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 21 Mar 2012. - ( at 23h 1 ) ================================================================================ -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 kptrlatt 2 0 0 0 2 0 0 0 2 kptrlatt_fin 2 0 0 0 2 0 0 0 2 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: 0.000000E+00 K Maximum temperature for transport outputs: 1.000000E+03 K Number of temperature points for transport outputs: 1000 First list of wavevector (reduced coord.) : nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 ================================================================================ read the DDB information and perform some checks -begin at tcpu 0.021 and twall 0.022 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 0.023 and twall 0.123 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 1.466783E-03 2.442410E-06 1.827676E-02 2 1.866560E-03 1.353819E-06 6.255890E-03 3 1.896760E-03 1.446832E-06 6.474497E-03 4 1.963809E-03 7.318684E-07 3.055254E-03 5 2.016459E-03 2.579450E-06 1.021318E-02 6 2.464674E-03 3.006910E-06 7.969191E-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 9.457125E-08 0.000000E+00 2 0.000000E+00 6.605891E-09 0.000000E+00 3 0.000000E+00 4.435474E-09 0.000000E+00 4 1.260508E-03 1.515479E-06 1.535577E-02 5 1.260508E-03 1.068307E-06 1.082474E-02 6 3.065941E-03 3.137361E-09 5.373406E-06 Q point = 5.000000E-01 0.000000E+00 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.086292E-03 0.000000E+00 0.000000E+00 2 1.506042E-03 0.000000E+00 0.000000E+00 3 1.800205E-03 0.000000E+00 0.000000E+00 4 2.213736E-03 0.000000E+00 0.000000E+00 5 2.248636E-03 0.000000E+00 0.000000E+00 6 2.700875E-03 0.000000E+00 0.000000E+00 Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.466783E-03 2.442410E-06 1.827676E-02 2 1.866560E-03 1.353819E-06 6.255890E-03 3 1.896760E-03 1.446832E-06 6.474497E-03 4 1.963809E-03 7.318684E-07 3.055254E-03 5 2.016459E-03 2.579450E-06 1.021318E-02 6 2.464674E-03 3.006910E-06 7.969191E-03 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.262017E-03 3.758416E-06 3.799156E-02 2 1.262017E-03 2.890225E-06 2.921554E-02 3 1.956643E-03 4.140327E-06 1.741102E-02 4 1.956643E-03 3.672866E-06 1.544524E-02 5 2.447783E-03 3.137786E-06 8.431218E-03 6 2.447783E-03 2.738559E-06 7.358497E-03 Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 8.725339E-04 4.880146E-06 1.032003E-01 2 8.725339E-04 6.824749E-06 1.443227E-01 3 8.725339E-04 3.743369E-05 7.916090E-01 4 8.725339E-04 1.629525E-05 3.445951E-01 5 2.132418E-03 5.650123E-06 2.000442E-02 6 2.132418E-03 1.060058E-05 3.753163E-02 Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.490334E-03 0.000000E+00 0.000000E+00 2 1.490334E-03 0.000000E+00 0.000000E+00 3 1.587850E-03 0.000000E+00 0.000000E+00 4 1.587850E-03 0.000000E+00 0.000000E+00 5 2.650776E-03 0.000000E+00 0.000000E+00 6 2.650776E-03 0.000000E+00 0.000000E+00 Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.262017E-03 3.758416E-06 3.799156E-02 2 1.262017E-03 2.890225E-06 2.921554E-02 3 1.956643E-03 4.140327E-06 1.741102E-02 4 1.956643E-03 3.672866E-06 1.544524E-02 5 2.447783E-03 3.137786E-06 8.431218E-03 6 2.447783E-03 2.738559E-06 7.358497E-03 Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 1.490334E-03 0.000000E+00 0.000000E+00 2 1.490334E-03 0.000000E+00 0.000000E+00 3 1.587850E-03 0.000000E+00 0.000000E+00 4 1.587850E-03 0.000000E+00 0.000000E+00 5 2.650776E-03 0.000000E+00 0.000000E+00 6 2.650776E-03 0.000000E+00 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 1.086292E-03 0.000000E+00 0.000000E+00 2 1.506042E-03 0.000000E+00 0.000000E+00 3 1.800205E-03 0.000000E+00 0.000000E+00 4 2.213736E-03 0.000000E+00 0.000000E+00 5 2.248636E-03 0.000000E+00 0.000000E+00 6 2.700875E-03 0.000000E+00 0.000000E+00 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 9.457125E-08 0.000000E+00 2 0.000000E+00 6.605891E-09 0.000000E+00 3 0.000000E+00 4.435474E-09 0.000000E+00 4 1.260508E-03 1.515479E-06 1.535577E-02 5 1.260508E-03 1.068307E-06 1.082474E-02 6 3.065941E-03 3.137361E-09 5.373406E-06 Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1 Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n) 1 8.725339E-04 4.880146E-06 1.032003E-01 2 8.725339E-04 6.824749E-06 1.443227E-01 3 8.725339E-04 3.743369E-05 7.916090E-01 4 8.725339E-04 1.629525E-05 3.445951E-01 5 2.132418E-03 5.650123E-06 2.000442E-02 6 2.132418E-03 1.060058E-05 3.753163E-02 Superconductivity : isotropic evaluation of parameters from electron-phonon coupling. mka2f: isotropic lambda = 1.679635E-01 mka2f: lambda = 3.735701E-07 mka2f: lambda = 6.788315E-10 mka2f: lambda = 1.385978E-12 mka2f: lambda = 3.081777E-15 mka2f: omegalog = 1.326317E-03 (Ha) 4.188172E+02 (Kelvin) mka2f: input mustar = 1.000000E-02 -mka2f: MacMillan Tc = 4.805473E-07 (Ha) 1.517447E-01 (Kelvin) mka2f_tr: 1/3 trace of TRANSPORT lambda for isppol 1 = 2.004060E-01 ================================================================================ Treat the first list of vectors -begin at tcpu 1.246 and twall 2.046 sec Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 1.260508E-03 1.260508E-03 3.065941E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 2.766494E+02 2.766494E+02 - 6.728962E+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 2.39346937E-03 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 0.00000000E+00 0.00000000E+00 2.39346937E-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 -2.39346937E-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 1.260508E-03 ; 1 1.26482544E-04 2.39012509E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -1.26482545E-04 -2.39012509E-03 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 5 Energy 1.260508E-03 ; 1 2.39012510E-03 -1.26482551E-04 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 ; 2 -2.39012509E-03 1.26482538E-04 0.00000000E+00 ; 0.00000000E+00 0.00000000E+00 0.00000000E+00 Mode number 6 Energy 3.065941E-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 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 ================================================================================ +Total cpu time 1.246 and wall time 2.047 sec anaddb : the run completed succesfully.