mirror of https://github.com/abinit/abinit.git
340 lines
16 KiB
Plaintext
340 lines
16 KiB
Plaintext
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.Version 6.13.2 of ANADDB
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.(MPI version, prepared for a x86_64_linux_gnu4.4 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 : Wed 21 Mar 2012.
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- ( at 23h 1 )
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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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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 12
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qpath
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0.333333E+00 0.333333E+00 0.000000E+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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0.333333E+00 0.333333E+00 0.000000E+00
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0.333333E+00 0.333333E+00 0.500000E+00
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0.000000E+00 0.000000E+00 0.500000E+00
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0.500000E+00 0.000000E+00 0.500000E+00
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0.333333E+00 0.333333E+00 0.500000E+00
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0.500000E+00 0.000000E+00 0.500000E+00
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0.500000E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.000000E+00
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0.000000E+00 0.000000E+00 0.500000E+00
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telphint 1
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Smeared weight integration for elphon
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kptrlatt 2 0 0 0 2 0 0 0 2
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kptrlatt_fin 2 0 0 0 2 0 0 0 2
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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: 0.000000E+00 K
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Maximum temperature for transport outputs: 1.000000E+03 K
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Number of temperature points for transport outputs: 1000
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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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-begin at tcpu 0.021 and twall 0.022 sec
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 5.5762039 0.0000000 0.0000000 G(1)= 0.1793335 0.1035382 0.0000000
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R(2)= -2.7881019 4.8291342 0.0000000 G(2)= 0.0000000 0.2070765 0.0000000
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R(3)= 0.0000000 0.0000000 8.8543118 G(3)= 0.0000000 0.0000000 0.1129393
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Unit cell volume ucvol= 2.3843101E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
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Now the whole DDB is in central memory
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.023 and twall 0.123 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 2 symmetries that leave the perturbation invariant.
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Found 2 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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Found 2 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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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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Found 2 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 6 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 6 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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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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Output of the linewidths for the first point of each segment. Linewidths are given in Hartree.
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Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.466783E-03 2.442410E-06 1.827676E-02
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2 1.866560E-03 1.353819E-06 6.255890E-03
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3 1.896760E-03 1.446832E-06 6.474497E-03
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4 1.963809E-03 7.318684E-07 3.055254E-03
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5 2.016459E-03 2.579450E-06 1.021318E-02
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6 2.464674E-03 3.006910E-06 7.969191E-03
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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 9.457125E-08 0.000000E+00
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2 0.000000E+00 6.605891E-09 0.000000E+00
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3 0.000000E+00 4.435474E-09 0.000000E+00
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4 1.260508E-03 1.515479E-06 1.535577E-02
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5 1.260508E-03 1.068307E-06 1.082474E-02
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6 3.065941E-03 3.137361E-09 5.373406E-06
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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 1.086292E-03 0.000000E+00 0.000000E+00
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2 1.506042E-03 0.000000E+00 0.000000E+00
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3 1.800205E-03 0.000000E+00 0.000000E+00
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4 2.213736E-03 0.000000E+00 0.000000E+00
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5 2.248636E-03 0.000000E+00 0.000000E+00
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6 2.700875E-03 0.000000E+00 0.000000E+00
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Q point = 3.333333E-01 3.333333E-01 0.000000E+00 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.466783E-03 2.442410E-06 1.827676E-02
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2 1.866560E-03 1.353819E-06 6.255890E-03
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3 1.896760E-03 1.446832E-06 6.474497E-03
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4 1.963809E-03 7.318684E-07 3.055254E-03
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5 2.016459E-03 2.579450E-06 1.021318E-02
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6 2.464674E-03 3.006910E-06 7.969191E-03
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Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.262017E-03 3.758416E-06 3.799156E-02
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2 1.262017E-03 2.890225E-06 2.921554E-02
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3 1.956643E-03 4.140327E-06 1.741102E-02
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4 1.956643E-03 3.672866E-06 1.544524E-02
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5 2.447783E-03 3.137786E-06 8.431218E-03
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6 2.447783E-03 2.738559E-06 7.358497E-03
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Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 8.725339E-04 4.880146E-06 1.032003E-01
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2 8.725339E-04 6.824749E-06 1.443227E-01
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3 8.725339E-04 3.743369E-05 7.916090E-01
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4 8.725339E-04 1.629525E-05 3.445951E-01
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5 2.132418E-03 5.650123E-06 2.000442E-02
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6 2.132418E-03 1.060058E-05 3.753163E-02
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Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.490334E-03 0.000000E+00 0.000000E+00
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2 1.490334E-03 0.000000E+00 0.000000E+00
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3 1.587850E-03 0.000000E+00 0.000000E+00
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4 1.587850E-03 0.000000E+00 0.000000E+00
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5 2.650776E-03 0.000000E+00 0.000000E+00
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6 2.650776E-03 0.000000E+00 0.000000E+00
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Q point = 3.333333E-01 3.333333E-01 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.262017E-03 3.758416E-06 3.799156E-02
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2 1.262017E-03 2.890225E-06 2.921554E-02
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3 1.956643E-03 4.140327E-06 1.741102E-02
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4 1.956643E-03 3.672866E-06 1.544524E-02
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5 2.447783E-03 3.137786E-06 8.431218E-03
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6 2.447783E-03 2.738559E-06 7.358497E-03
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Q point = 5.000000E-01 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 1.490334E-03 0.000000E+00 0.000000E+00
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2 1.490334E-03 0.000000E+00 0.000000E+00
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3 1.587850E-03 0.000000E+00 0.000000E+00
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4 1.587850E-03 0.000000E+00 0.000000E+00
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5 2.650776E-03 0.000000E+00 0.000000E+00
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6 2.650776E-03 0.000000E+00 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 1.086292E-03 0.000000E+00 0.000000E+00
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2 1.506042E-03 0.000000E+00 0.000000E+00
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3 1.800205E-03 0.000000E+00 0.000000E+00
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4 2.213736E-03 0.000000E+00 0.000000E+00
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5 2.248636E-03 0.000000E+00 0.000000E+00
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6 2.700875E-03 0.000000E+00 0.000000E+00
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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 9.457125E-08 0.000000E+00
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2 0.000000E+00 6.605891E-09 0.000000E+00
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3 0.000000E+00 4.435474E-09 0.000000E+00
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4 1.260508E-03 1.515479E-06 1.535577E-02
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5 1.260508E-03 1.068307E-06 1.082474E-02
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6 3.065941E-03 3.137361E-09 5.373406E-06
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Q point = 0.000000E+00 0.000000E+00 5.000000E-01 isppol = 1
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Mode number Frequency (Ha) Linewidth (Ha) Lambda(q,n)
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1 8.725339E-04 4.880146E-06 1.032003E-01
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2 8.725339E-04 6.824749E-06 1.443227E-01
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3 8.725339E-04 3.743369E-05 7.916090E-01
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4 8.725339E-04 1.629525E-05 3.445951E-01
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5 2.132418E-03 5.650123E-06 2.000442E-02
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6 2.132418E-03 1.060058E-05 3.753163E-02
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Superconductivity : isotropic evaluation of parameters from electron-phonon coupling.
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mka2f: isotropic lambda = 1.679635E-01
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mka2f: lambda <omega^2> = 3.735701E-07
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mka2f: lambda <omega^3> = 6.788315E-10
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mka2f: lambda <omega^4> = 1.385978E-12
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mka2f: lambda <omega^5> = 3.081777E-15
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mka2f: omegalog = 1.326317E-03 (Ha) 4.188172E+02 (Kelvin)
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mka2f: input mustar = 1.000000E-02
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-mka2f: MacMillan Tc = 4.805473E-07 (Ha) 1.517447E-01 (Kelvin)
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mka2f_tr: 1/3 trace of TRANSPORT lambda for isppol 1 = 2.004060E-01
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================================================================================
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Treat the first list of vectors
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-begin at tcpu 1.246 and twall 2.046 sec
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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 1.260508E-03 1.260508E-03
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3.065941E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 2.766494E+02 2.766494E+02
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- 6.728962E+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)
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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 2.39346937E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 2.39346937E-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 -2.39346937E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 -2.39346937E-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 2.39346940E-03 0.00000000E+00 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 2.39346941E-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 4 Energy 1.260508E-03
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; 1 1.26482544E-04 2.39012509E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 -1.26482545E-04 -2.39012509E-03 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 5 Energy 1.260508E-03
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; 1 2.39012510E-03 -1.26482551E-04 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 -2.39012509E-03 1.26482538E-04 0.00000000E+00
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Mode number 6 Energy 3.065941E-03
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; 1 0.00000000E+00 0.00000000E+00 2.39346940E-03
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; 0.00000000E+00 0.00000000E+00 0.00000000E+00
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; 2 0.00000000E+00 0.00000000E+00 -2.39346941E-03
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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 2.0 -2.0 1.0 -1.0 0.0 0.0 1.0 -1.0 -1.0 1.0 1.0 -1.0
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0.0 0.0 1.0 -1.0 2.0 -2.0 1.0 -1.0
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Symmetry characters of vibration mode # 4
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degenerate with vibration mode # 5
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2.0 2.0 0.0 0.0 -1.0 -1.0 -0.0 -0.0 -1.0 -1.0 0.0 0.0 2.0 2.0 0.0 0.0
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-1.0 -1.0 -0.0 -0.0 -1.0 -1.0 0.0 0.0
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Symmetry characters of vibration mode # 6
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1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0
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1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0
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================================================================================
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+Total cpu time 1.246 and wall time 2.047 sec
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anaddb : the run completed succesfully.
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