mirror of https://github.com/abinit/abinit.git
279 lines
12 KiB
Plaintext
279 lines
12 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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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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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 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
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R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
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R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
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Unit cell volume ucvol= 8.5750000E+01 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 Ni
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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 0.029 and twall 0.029 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 1.102178E-14 0.000000E+00
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2 0.000000E+00 1.102178E-14 0.000000E+00
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3 0.000000E+00 1.102178E-14 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 7.426537E-03 9.195635E-15 9.382100E-13
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2 7.426537E-03 9.195635E-15 9.382100E-13
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3 1.003673E-02 1.312823E-14 7.333522E-13
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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 1.102178E-14 0.000000E+00
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2 0.000000E+00 1.102178E-14 0.000000E+00
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3 0.000000E+00 1.102178E-14 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 7.830046E-03 6.520943E-18 5.985119E-16
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2 7.830046E-03 6.520943E-18 5.985119E-16
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3 1.138187E-02 3.150904E-19 1.368670E-17
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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 7.426537E-03 9.195635E-15 9.382100E-13
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2 7.426537E-03 9.195635E-15 9.382100E-13
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3 1.003673E-02 1.312823E-14 7.333522E-13
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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 8.098458E-03 5.652012E-15 4.849416E-13
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2 9.400866E-03 7.618309E-15 4.850806E-13
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3 9.400866E-03 7.618309E-15 4.850806E-13
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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 7.830046E-03 6.520943E-18 5.985119E-16
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2 7.830046E-03 6.520943E-18 5.985119E-16
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3 1.138187E-02 3.150904E-19 1.368670E-17
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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 = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 0.000000E+00 4.695540E-15 0.000000E+00
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2 0.000000E+00 4.695540E-15 0.000000E+00
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3 0.000000E+00 4.695540E-15 0.000000E+00
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Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.426537E-03 7.290182E-18 2.790285E-15
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2 7.426537E-03 7.290182E-18 2.790285E-15
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3 1.003673E-02 9.934200E-18 2.081763E-15
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Q point = 0.000000E+00 0.000000E+00 0.000000E+00 isppol = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 0.000000E+00 4.695540E-15 0.000000E+00
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2 0.000000E+00 4.695540E-15 0.000000E+00
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3 0.000000E+00 4.695540E-15 0.000000E+00
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Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.830046E-03 7.783288E-18 2.679893E-15
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2 7.830046E-03 7.783288E-18 2.679893E-15
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3 1.138187E-02 3.750536E-19 6.111512E-17
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Q point = 5.000000E-01 5.000000E-01 0.000000E+00 isppol = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.426537E-03 7.290182E-18 2.790285E-15
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2 7.426537E-03 7.290182E-18 2.790285E-15
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3 1.003673E-02 9.934200E-18 2.081763E-15
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Q point = 5.000000E-01 -2.500000E-01 2.500000E-01 isppol = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 8.098458E-03 -3.842764E-16 -1.236864E-13
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2 9.400866E-03 -3.829544E-16 -9.147328E-14
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3 9.400866E-03 -3.829544E-16 -9.147328E-14
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Q point = 5.000000E-01 5.000000E-01 5.000000E-01 isppol = 2
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 7.830046E-03 7.783288E-18 2.679893E-15
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2 7.830046E-03 7.783288E-18 2.679893E-15
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3 1.138187E-02 3.750536E-19 6.111512E-17
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Warning : some of the following quantities should be integrated over spin
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Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
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mka2f: isotropic lambda for spin 1 = 4.869282E-13
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mka2f: lambda <omega^2> = 3.327862E-17
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mka2f: lambda <omega^3> = 2.841851E-19
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mka2f: lambda <omega^4> = 2.482242E-21
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mka2f: lambda <omega^5> = 2.216529E-23
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mka2f: omegalog for spin 1 = 8.103082E-03 (Ha) 2.558748E+03 (Kelvin)
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Warning : some of the following quantities should be integrated over spin
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Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
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mka2f: isotropic lambda for spin 2 = 2.735865E-15
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mka2f: lambda <omega^2> = 1.782138E-19
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mka2f: lambda <omega^3> = 1.468432E-21
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mka2f: lambda <omega^4> = 1.229973E-23
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mka2f: lambda <omega^5> = 1.049058E-25
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mka2f: omegalog for spin 2 = 7.976317E-03 (Ha) 2.518719E+03 (Kelvin)
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mka2f: isotropic lambda = 4.896641E-13
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mka2f: omegalog = 8.102368E-03 (Ha) 2.558522E+03 (Kelvin)
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mka2f: input mustar = 1.360000E-01
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-mka2f: MacMillan Tc = 1.414185E+01 (Ha) 4.465637E+06 (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 1.01145896E-06 2.91926778E-06 3.05729730E-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 1.15447580E-06 -3.05729725E-03 2.91888580E-06
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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 3.05729848E-03 1.15350955E-06 -1.01256078E-06
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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= 0.1 wall= 0.1
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================================================================================
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+Total cpu time 0.114 and wall time 0.114 sec
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anaddb : the run completed succesfully.
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