mirror of https://github.com/abinit/abinit.git
420 lines
18 KiB
Plaintext
420 lines
18 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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Phonon DOS information :
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dosdeltae 9.11267051E-07
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dossmear 9.00000000E-05
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Description of grid 2 (Fourier interp. or BZ sampling):
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ng2qpt 20 20 20
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ngrids 4
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q2shft 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-03
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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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Gkk matrix elements on input grid of qpoints will be written to disk. File gkqfile must be absent.
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First list of wavevector (reduced coord.) :
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nph1l 8
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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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5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00 1.000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00
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5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00
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0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 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 0.034 and twall 0.034 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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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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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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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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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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The set of symmetries contains only one element for this perturbation.
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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 3.448596E-10 0.000000E+00
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2 0.000000E+00 3.448596E-10 0.000000E+00
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3 0.000000E+00 3.448596E-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 7.780430E-06 9.636943E-02
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2 -9.501404E-04 7.780430E-06 9.636943E-02
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3 1.830588E-03 1.163037E-04 3.880819E-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 3.448596E-10 0.000000E+00
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2 0.000000E+00 3.448596E-10 0.000000E+00
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3 0.000000E+00 3.448596E-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 7.780430E-06 9.636943E-02
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2 -9.501404E-04 7.780430E-06 9.636943E-02
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3 1.830588E-03 1.163037E-04 3.880819E-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 2.986708E-06 2.912255E-02
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2 9.900223E-04 5.724833E-05 6.531067E-01
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3 9.900223E-04 5.724833E-05 6.531067E-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> = 8.388430E-07
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mka2f: lambda <omega^3> = 9.181654E-10
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mka2f: lambda <omega^4> = 1.108485E-12
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mka2f: lambda <omega^5> = 1.437325E-15
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mka2f: isotropic lambda = 1.691864E+00
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mka2f: omegalog = 2.242445E-04 (Ha) 7.081073E+01 (Kelvin)
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mka2f: input mustar = 1.360000E-01
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-mka2f: MacMillan Tc = 2.577568E-05 (Ha) 8.139305E+00 (Kelvin)
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================================================================================
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Calculation of phonon density of states
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Average speed of sound partial sums: -0.6590764220E-03 (at units)
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- = -1.4419 [km/s]
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Debye frequency from partial sums: -0.5437235852E-03 (Ha)
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- = -0.3577529331E+01 (THz)
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-Debye temperature from partial sums: -0.1716941248E+03 (K)
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Average speed of sound: 0.2277796691E-04 (at units)
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- = 0.0498 [km/s]
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Debye frequency from DOS: 0.1879132285E-04 (Ha)
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- = 0.1236409648E+00 (THz)
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-Debye temperature from DOS: 0.5933823397E+01 (K)
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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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Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
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Phonon energies in Hartree :
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-1.129682E-03 -1.129682E-03 1.231062E-03
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Phonon frequencies in cm-1 :
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- -2.479366E+02 -2.479366E+02 2.701868E+02
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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 -1.129682E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 3.33526505E-04 -3.00851753E-03 3.34204404E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -1.129682E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 3.66649843E-03 2.12209164E-03 1.54440679E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 1.231062E-03
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; 1 2.60331046E-03 -2.60331046E-03 -2.60331046E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
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Phonon energies in Hartree :
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-1.129682E-03 -1.129682E-03 1.231062E-03
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Phonon frequencies in cm-1 :
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- -2.479366E+02 -2.479366E+02 2.701868E+02
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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 -1.129682E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 3.33501433E-04 -3.00853204E-03 -3.34203348E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -1.129682E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 3.66650071E-03 2.12207107E-03 -1.54442964E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 1.231062E-03
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; 1 2.60331046E-03 -2.60331046E-03 2.60331046E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
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Phonon energies in Hartree :
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-9.501404E-04 -9.501404E-04 1.830588E-03
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Phonon frequencies in cm-1 :
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- -2.085317E+02 -2.085317E+02 4.017677E+02
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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 -9.501404E-04
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 4.28252509E-07 -4.50906596E-03 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -9.501404E-04
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 4.50906596E-03 4.28252509E-07 0.00000000E+00
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 1.830588E-03
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; 1 0.00000000E+00 0.00000000E+00 4.50906598E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
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Phonon energies in Hartree :
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-1.129682E-03 -1.129682E-03 1.231062E-03
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Phonon frequencies in cm-1 :
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- -2.479366E+02 -2.479366E+02 2.701868E+02
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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 -1.129682E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 3.33489012E-04 3.00853923E-03 3.34202825E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -1.129682E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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- 1 3.66650184E-03 -2.12206088E-03 1.54444096E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 1.231062E-03
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; 1 2.60331046E-03 2.60331046E-03 -2.60331046E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
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Phonon energies in Hartree :
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-9.501404E-04 -9.501404E-04 1.830588E-03
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Phonon frequencies in cm-1 :
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- -2.085317E+02 -2.085317E+02 4.017677E+02
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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 -9.501404E-04
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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 0.00000000E+00 4.50906598E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -9.501404E-04
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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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Mode number 3 Energy 1.830588E-03
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; 1 0.00000000E+00 4.50906598E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
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Phonon energies in Hartree :
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-9.501404E-04 -9.501404E-04 1.830588E-03
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Phonon frequencies in cm-1 :
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- -2.085317E+02 -2.085317E+02 4.017677E+02
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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 -9.501404E-04
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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 3.62979744E-05 4.50891988E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 2 Energy -9.501404E-04
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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 4.50891988E-03 -3.62979744E-05
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 1.830588E-03
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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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|
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
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Phonon energies in Hartree :
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-1.129682E-03 -1.129682E-03 1.231062E-03
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Phonon frequencies in cm-1 :
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- -2.479366E+02 -2.479366E+02 2.701868E+02
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|
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Eigendisplacements
|
|
(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 -1.129682E-03
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|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.33762705E-04 3.00838082E-03 -3.34214352E-03
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- 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
Mode number 2 Energy -1.129682E-03
|
|
Attention : low frequency mode.
|
|
(Could be unstable or acoustic mode)
|
|
- 1 3.66647694E-03 -2.12228545E-03 -1.54419149E-03
|
|
- 0.00000000E+00 0.00000000E+00 0.00000000E+00
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|
Mode number 3 Energy 1.231062E-03
|
|
; 1 2.60331046E-03 2.60331046E-03 2.60331046E-03
|
|
; 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
-
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- Proc. 0 individual time (sec): cpu= 1.7 wall= 1.7
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|
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================================================================================
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|
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+Total cpu time 1.691 and wall time 1.710 sec
|
|
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anaddb : the run completed succesfully.
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