mirror of https://github.com/abinit/abinit.git
237 lines
9.9 KiB
Plaintext
237 lines
9.9 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 19h15 )
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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 1
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chneut 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 0.100000E-01
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nqpath 5
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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 -0.500000E+00
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0.250000E+00 0.250000E+00 0.250000E+00
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0.000000E+00 0.000000E+00 0.000000E+00
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0.500000E+00 0.000000E+00 0.000000E+00
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telphint 1
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Smeared weight integration for elphon
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Elphon: extra electrons per unit cell = 0.100000E+00
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kptrlatt 4 0 0 0 4 0 0 0 4
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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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First list of wavevector (reduced coord.) :
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nph1l 2
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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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Phonon displacements will be output, frozen into supercells
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Chosen amplitude of frozen displacements = 0.1000000000E+02
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Phonon band structure files, with atomic projections, will be output
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Chosen atoms for projection =
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1
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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)= -3.1920478 3.1920478 3.1920478 G(1)= 0.0000000 0.1566393 0.1566393
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R(2)= 3.1920478 -3.1920478 3.1920478 G(2)= 0.1566393 0.0000000 0.1566393
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R(3)= 3.1920478 3.1920478 -3.1920478 G(3)= 0.1566393 0.1566393 0.0000000
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Unit cell volume ucvol= 1.3009727E+02 bohr^3
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Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 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 Li
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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 0.028 and twall 0.028 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 6 symmetries that leave the perturbation invariant.
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Found 6 symmetries that leave the perturbation invariant.
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Found 6 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 -1.463974E-20 0.000000E+00
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2 0.000000E+00 -1.894592E-20 0.000000E+00
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3 0.000000E+00 4.305854E-21 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 1.511044E-03 1.852803E-04 1.108110E+00
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2 1.511044E-03 1.852803E-04 1.108110E+00
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3 1.511044E-03 1.852803E-04 1.108110E+00
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Q point = 2.500000E-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 -2.282396E-03 1.342939E-04 3.520320E-01
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2 -2.282396E-03 1.342939E-04 3.520320E-01
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3 -2.282396E-03 1.342939E-04 3.520320E-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 -1.463974E-20 0.000000E+00
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2 0.000000E+00 -1.894592E-20 0.000000E+00
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3 0.000000E+00 4.305854E-21 0.000000E+00
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Q point = 5.000000E-01 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 -2.530419E-03 1.676735E-04 3.575917E-01
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2 -1.939164E-03 3.508736E-05 1.274175E-01
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3 9.414580E-04 1.584671E-04 2.441434E+00
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Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
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mka2f: lambda <omega^2> = 4.648349E-06
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mka2f: lambda <omega^3> = 6.982389E-09
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mka2f: lambda <omega^4> = 1.193103E-11
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mka2f: lambda <omega^5> = 2.230141E-14
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mka2f: isotropic lambda = 3.363616E+00
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mka2f: omegalog = 1.003728E-03 (Ha) 3.169517E+02 (Kelvin)
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mka2f: input mustar = 1.000000E-02
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-mka2f: MacMillan Tc = 2.143205E-04 (Ha) 6.767698E+01 (Kelvin)
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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 0.00000000E+00 -8.89014669E-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 8.89014669E-03 0.00000000E+00
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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 8.89014669E-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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-2.530419E-03 -1.939164E-03 9.414580E-04
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Phonon frequencies in cm-1 :
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- -5.553627E+02 -4.255974E+02 2.066262E+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 -2.530419E-03
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Attention : low frequency mode.
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(Could be unstable or acoustic mode)
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; 1 8.89014669E-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 2 Energy -1.939164E-03
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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 6.28628301E-03 -6.28628301E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 3 Energy 9.414580E-04
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; 1 0.00000000E+00 6.28628301E-03 6.28628301E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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-
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- Proc. 0 individual time (sec): cpu= 14.2 wall= 14.2
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================================================================================
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+Total cpu time 14.206 and wall time 14.238 sec
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anaddb : the run completed succesfully.
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