mirror of https://github.com/abinit/abinit.git
231 lines
9.8 KiB
Plaintext
231 lines
9.8 KiB
Plaintext
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.Version 10.1.4.5 of ANADDB, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ANADDB comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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elphflag 1
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Miscellaneous information :
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eivec 1
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asr 2
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chneut 0
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symdynmat 0
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Interatomic Force Constants Inputs :
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dipdip 0
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dipqua 1
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quadqu 1
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ifcana 1
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ifcout 0
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Description of grid 1 :
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brav 1
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ngqpt 2 2 2
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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Elphon calculation will be carried out
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elphsmear 0.100000E-01
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a2fsmear 0.200000E-04
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mustar 0.136000E+00
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nqpath 7
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qpath
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0.000000E+00 0.000000E+00 0.000000E+00
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0.500000E+00 0.500000E+00 0.000000E+00
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0.100000E+01 0.100000E+01 0.100000E+01
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0.500000E+00 0.500000E+00 0.500000E+00
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0.500000E+00 0.500000E+00 0.000000E+00
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0.500000E+00 0.750000E+00 0.250000E+00
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0.500000E+00 0.500000E+00 0.500000E+00
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telphint 1
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Smeared weight integration for elphon
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Will keep band dependency in gkk in memory.
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WARNING: the memory requirements will be multiplied by nbands**2 !!!
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scalar product will be performed when assembling the gamma matrices.
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WARNING: with this option you can not distinguish which
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linewidth comes from which phonon mode !!!
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Will perform transport calculation in elphon to get
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resistivity and thermal conductivity as a function of T
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Minimum temperature for transport outputs: 1.000000E+02 K
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Maximum temperature for transport outputs: 1.100000E+03 K
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Number of temperature points for transport outputs: 10
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First list of wavevector (reduced coord.) :
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nph1l 1
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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================================================================================
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read the DDB information and perform some checks
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
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R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
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R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
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Unit cell volume ucvol= 1.0546875E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Al
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DDB file with 3 blocks has been read.
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.031 and twall 0.031 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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The interatomic forces have been obtained
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================================================================================
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Properties based on electron-phonon coupling
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Found 4 symmetries that leave the perturbation invariant.
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Found 4 symmetries that leave the perturbation invariant.
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Found 4 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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The set of symmetries contains only one element for this perturbation.
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The set of symmetries contains only one element for this perturbation.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Found 2 symmetries that leave the perturbation invariant.
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Output of the linewidths for the first point of each segment. Linewidths are given in Hartree.
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Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 0.000000E+00 3.727509E-10 0.000000E+00
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2 0.000000E+00 3.727509E-10 0.000000E+00
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3 0.000000E+00 3.727509E-10 0.000000E+00
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Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 -9.501404E-04 9.725237E-06 1.204581E-01
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2 -9.501404E-04 9.725237E-06 1.204581E-01
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3 1.830588E-03 1.182494E-04 3.945743E-01
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Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 0.000000E+00 3.727509E-10 0.000000E+00
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2 0.000000E+00 3.727509E-10 0.000000E+00
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3 0.000000E+00 3.727509E-10 0.000000E+00
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Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 -1.129682E-03 2.303906E-05 2.018661E-01
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2 -1.129682E-03 2.303906E-05 2.018661E-01
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3 1.231062E-03 9.677035E-06 7.139931E-02
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Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 -9.501404E-04 9.725237E-06 1.204581E-01
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2 -9.501404E-04 9.725237E-06 1.204581E-01
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3 1.830588E-03 1.182494E-04 3.945743E-01
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Q point = 5.000000E-01 -2.500000E-01 2.500000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 -1.070872E-03 4.445237E-06 4.334425E-02
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2 9.900223E-04 5.870730E-05 6.697511E-01
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3 9.900223E-04 5.870730E-05 6.697511E-01
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Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 -1.129682E-03 2.303906E-05 2.018661E-01
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2 -1.129682E-03 2.303906E-05 2.018661E-01
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3 1.231062E-03 9.677035E-06 7.139931E-02
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Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
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mka2f: lambda <omega^2> = 8.891214E-07
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mka2f: lambda <omega^3> = 9.635867E-10
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mka2f: lambda <omega^4> = 1.146377E-12
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mka2f: lambda <omega^5> = 1.461090E-15
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mka2f: isotropic lambda = 1.312134E+00
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mka2f: omegalog = 6.231060E-04 (Ha) 1.967611E+02 (Kelvin)
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mka2f: input mustar = 1.360000E-01
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-mka2f: MacMillan Tc = 5.435764E-05 (Ha) 1.716476E+01 (Kelvin)
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mka2f_tr_lova: 1/3 trace of TRANSPORT lambda for isppol 1 = 3.507203E-01
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================================================================================
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Treat the first list of vectors
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
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Phonon energies in Hartree :
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0.000000E+00 0.000000E+00 0.000000E+00
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00
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Eigendisplacements
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(will be given, for each mode : in cartesian coordinates
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for each atom the real part of the displacement vector,
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then the imaginary part of the displacement vector - absolute values smaller than 1.0d-7 are set to zero)
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Mode number 1 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 0.00000000E+00 -3.26149733E-07 4.50906597E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 0.00000000E+00 4.50906597E-03 3.26149139E-07
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 0.000000E+00
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 4.50906598E-03 0.00000000E+00 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
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For each vibration mode, or group of modes if degenerate,
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the characters are given for each symmetry operation (see the list in the log file).
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Symmetry characters of vibration mode # 1
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degenerate with vibration modes # 2 to 3
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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
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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
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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
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-
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- Proc. 0 individual time (sec): cpu= 0.8 wall= 0.8
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================================================================================
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+Total cpu time 0.787 and wall time 0.823 sec
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anaddb : the run completed succesfully.
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