mirror of https://github.com/abinit/abinit.git
724 lines
29 KiB
Plaintext
724 lines
29 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 19h08 )
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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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Miscellaneous information :
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asr 1
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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 20
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natifc 1
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atifc 1
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Description of grid 1 :
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brav 2
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ngqpt 4 4 4
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nqshft 1
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q1shft
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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First list of wavevector (reduced coord.) :
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nph1l 20
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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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1.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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2.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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3.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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4.00000000E-01 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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5.00000000E-01 1.00000000E-01 0.00000000E+00 1.000E+00
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5.00000000E-01 2.00000000E-01 0.00000000E+00 1.000E+00
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5.00000000E-01 3.00000000E-01 0.00000000E+00 1.000E+00
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5.00000000E-01 4.00000000E-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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5.00000000E-01 5.00000000E-01 1.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 2.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 3.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 4.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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4.00000000E-01 4.00000000E-01 4.00000000E-01 1.000E+00
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3.00000000E-01 3.00000000E-01 3.00000000E-01 1.000E+00
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2.00000000E-01 2.00000000E-01 2.00000000E-01 1.000E+00
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1.00000000E-01 1.00000000E-01 1.00000000E-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 5.3000000 5.3000000 G(1)= -0.0943396 0.0943396 0.0943396
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R(2)= 5.3000000 0.0000000 5.3000000 G(2)= 0.0943396 -0.0943396 0.0943396
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R(3)= 5.3000000 5.3000000 0.0000000 G(3)= 0.0943396 0.0943396 -0.0943396
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Unit cell volume ucvol= 2.9775400E+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 Ga
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2) 0.2500000 0.2500000 0.2500000 As
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DDB file with 3 blocks has been read.
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 0.142681 0.000000
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1 2 0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 0.000000 0.000000
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2 2 0.142681 0.000000
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2 3 -0.000000 0.000000
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3 1 -0.000000 0.000000
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3 2 -0.000000 0.000000
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3 3 0.142681 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 9.877479E-01 -3.929989E-17 -4.003155E-17
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1 2 -3.929989E-17 9.877479E-01 3.856822E-17
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1 3 3.929989E-17 3.929989E-17 9.877479E-01
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2 1 -9.877479E-01 3.929989E-17 4.003155E-17
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2 2 3.929989E-17 -9.877479E-01 -3.856822E-17
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2 3 -3.929989E-17 -3.929989E-17 -9.877479E-01
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Now, the imaginary part of the dynamical matrix is zeroed
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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 : 32
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1) 2.50000000E-01 2.50000000E-01 2.50000000E-01
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2) 2.50000000E-01 5.00000000E-01 5.00000000E-01
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3) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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4) 2.50000000E-01 -5.55111512E-17 -5.55111512E-17
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5) 5.00000000E-01 2.50000000E-01 5.00000000E-01
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6) 5.00000000E-01 -5.55111512E-17 2.50000000E-01
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7) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
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8) -2.50000000E-01 -5.55111512E-17 -5.00000000E-01
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9) -5.55111512E-17 2.50000000E-01 -5.55111512E-17
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10) -5.55111512E-17 5.00000000E-01 2.50000000E-01
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11) -5.55111512E-17 -2.50000000E-01 -5.00000000E-01
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12) -5.55111512E-17 -5.55111512E-17 -2.50000000E-01
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13) 5.00000000E-01 5.00000000E-01 2.50000000E-01
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14) 5.00000000E-01 2.50000000E-01 -5.55111512E-17
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15) 2.50000000E-01 5.00000000E-01 -5.55111512E-17
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16) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
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17) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
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18) -2.50000000E-01 -5.00000000E-01 -5.55111512E-17
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19) -5.00000000E-01 -2.50000000E-01 -5.55111512E-17
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20) -5.00000000E-01 -5.00000000E-01 -2.50000000E-01
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21) -5.55111512E-17 -5.55111512E-17 2.50000000E-01
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22) -5.55111512E-17 2.50000000E-01 5.00000000E-01
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23) -5.55111512E-17 -5.00000000E-01 -2.50000000E-01
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24) -5.55111512E-17 -2.50000000E-01 -5.55111512E-17
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25) 2.50000000E-01 -5.55111512E-17 5.00000000E-01
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26) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
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27) -5.00000000E-01 -5.55111512E-17 -2.50000000E-01
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28) -5.00000000E-01 -2.50000000E-01 -5.00000000E-01
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29) -2.50000000E-01 -5.55111512E-17 -5.55111512E-17
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30) -2.50000000E-01 2.50000000E-01 2.50000000E-01
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31) -2.50000000E-01 -5.00000000E-01 -5.00000000E-01
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32) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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The interatomic forces have been obtained
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Analysis of interatomic force constants
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column 1 is related to the displacement
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of the generic atom along x,
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column 2 is related to the displacement
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of the generic atom along y,
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column 3 is related to the displacement
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of the generic atom along z,
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generic atom number 1
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with cartesian coordinates 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Third atom defining local coordinates :
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ib = 2 irpt = 13
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1 interaction with atom 1 cell 40
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with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
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and distance 0.000000E+00
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0.28938 0.00000 0.00000
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0.00000 0.28938 0.00000
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0.00000 0.00000 0.28938
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Trace 0.86813
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Transformation to local coordinates
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First local vector : 0.000000 0.707107 -0.707107
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Second local vector : -1.000000 0.000000 -0.000000
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Third local vector : 0.000000 0.707107 0.707107
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0.28938 0.00000 0.00000
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0.00000 0.28938 0.00000
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0.00000 0.00000 0.28938
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2 interaction with atom 2 cell 8
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with coordinates -2.650000E+00 -2.650000E+00 2.650000E+00
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and distance 4.589935E+00
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-0.07329 -0.06754 0.06754
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-0.06754 -0.07329 0.06754
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0.06754 0.06754 -0.07329
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Trace -0.21986
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Transformation to local coordinates
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First local vector : -0.577350 -0.577350 0.577350
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Second local vector : 0.816497 -0.408248 0.408248
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Third local vector : 0.000000 0.707107 0.707107
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-0.20837 0.00000 0.00000
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0.00000 -0.00575 0.00000
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0.00000 0.00000 -0.00575
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3 interaction with atom 2 cell 13
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with coordinates -2.650000E+00 2.650000E+00 -2.650000E+00
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and distance 4.589935E+00
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-0.07329 0.06754 -0.06754
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0.06754 -0.07329 0.06754
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-0.06754 0.06754 -0.07329
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Trace -0.21986
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Transformation to local coordinates
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First local vector : -0.577350 0.577350 -0.577350
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Second local vector : 0.816497 0.408248 -0.408248
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Third local vector : -0.000000 -0.707107 -0.707107
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-0.20837 0.00000 0.00000
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0.00000 -0.00575 0.00000
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0.00000 0.00000 -0.00575
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4 interaction with atom 2 cell 27
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with coordinates 2.650000E+00 -2.650000E+00 -2.650000E+00
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and distance 4.589935E+00
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-0.07329 0.06754 0.06754
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0.06754 -0.07329 -0.06754
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0.06754 -0.06754 -0.07329
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Trace -0.21986
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Transformation to local coordinates
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First local vector : 0.577350 -0.577350 -0.577350
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Second local vector : 0.816497 0.408248 0.408248
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Third local vector : 0.000000 -0.707107 0.707107
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-0.20837 0.00000 0.00000
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0.00000 -0.00575 0.00000
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0.00000 0.00000 -0.00575
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5 interaction with atom 2 cell 40
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with coordinates 2.650000E+00 2.650000E+00 2.650000E+00
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and distance 4.589935E+00
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-0.07329 -0.06754 -0.06754
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-0.06754 -0.07329 -0.06754
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-0.06754 -0.06754 -0.07329
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Trace -0.21986
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Transformation to local coordinates
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First local vector : 0.577350 0.577350 0.577350
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Second local vector : 0.816497 -0.408248 -0.408248
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Third local vector : 0.000000 0.707107 -0.707107
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-0.20837 0.00000 0.00000
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0.00000 -0.00575 0.00000
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0.00000 0.00000 -0.00575
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6 interaction with atom 1 cell 8
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with coordinates -5.300000E+00 -5.300000E+00 0.000000E+00
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and distance 7.495332E+00
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-0.00250 -0.00202 -0.00176
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-0.00202 -0.00250 -0.00176
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0.00176 0.00176 0.00517
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Trace 0.00017
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Transformation to local coordinates
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First local vector : -0.707107 -0.707107 0.000000
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Second local vector : 0.000000 -0.000000 1.000000
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Third local vector : -0.707107 0.707107 0.000000
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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7 interaction with atom 1 cell 13
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with coordinates -5.300000E+00 0.000000E+00 -5.300000E+00
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and distance 7.495332E+00
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-0.00250 -0.00176 -0.00202
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0.00176 0.00517 0.00176
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-0.00202 -0.00176 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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First local vector : -0.707107 0.000000 -0.707107
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Second local vector : 0.000000 1.000000 0.000000
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Third local vector : 0.707107 -0.000000 -0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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8 interaction with atom 1 cell 17
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with coordinates -5.300000E+00 0.000000E+00 5.300000E+00
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and distance 7.495332E+00
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-0.00250 0.00176 0.00202
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-0.00176 0.00517 0.00176
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0.00202 -0.00176 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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First local vector : -0.707107 0.000000 0.707107
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Second local vector : -0.000000 -1.000000 -0.000000
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Third local vector : 0.707107 -0.000000 0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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9 interaction with atom 1 cell 18
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with coordinates -5.300000E+00 5.300000E+00 0.000000E+00
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and distance 7.495332E+00
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-0.00250 0.00202 0.00176
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0.00202 -0.00250 -0.00176
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-0.00176 0.00176 0.00517
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Trace 0.00017
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Transformation to local coordinates
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First local vector : -0.707107 0.707107 0.000000
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Second local vector : 0.000000 0.000000 -1.000000
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Third local vector : -0.707107 -0.707107 -0.000000
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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10 interaction with atom 1 cell 27
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with coordinates 0.000000E+00 -5.300000E+00 -5.300000E+00
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and distance 7.495332E+00
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0.00517 0.00176 0.00176
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-0.00176 -0.00250 -0.00202
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-0.00176 -0.00202 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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First local vector : 0.000000 -0.707107 -0.707107
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Second local vector : 1.000000 0.000000 -0.000000
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Third local vector : 0.000000 -0.707107 0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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11 interaction with atom 1 cell 31
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with coordinates 0.000000E+00 -5.300000E+00 5.300000E+00
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and distance 7.495332E+00
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0.00517 -0.00176 0.00176
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0.00176 -0.00250 0.00202
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-0.00176 0.00202 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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|
First local vector : 0.000000 -0.707107 0.707107
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Second local vector : -1.000000 0.000000 0.000000
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Third local vector : -0.000000 -0.707107 -0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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12 interaction with atom 1 cell 33
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with coordinates 5.300000E+00 -5.300000E+00 0.000000E+00
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and distance 7.495332E+00
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-0.00250 0.00202 -0.00176
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0.00202 -0.00250 0.00176
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0.00176 -0.00176 0.00517
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Trace 0.00017
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Transformation to local coordinates
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|
First local vector : 0.707107 -0.707107 0.000000
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Second local vector : -0.000000 0.000000 -1.000000
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Third local vector : 0.707107 0.707107 -0.000000
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|
-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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13 interaction with atom 1 cell 37
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with coordinates 0.000000E+00 5.300000E+00 -5.300000E+00
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and distance 7.495332E+00
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0.00517 0.00176 -0.00176
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-0.00176 -0.00250 0.00202
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0.00176 0.00202 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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First local vector : 0.000000 0.707107 -0.707107
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Second local vector : -1.000000 -0.000000 -0.000000
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Third local vector : -0.000000 0.707107 0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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14 interaction with atom 1 cell 38
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with coordinates 5.300000E+00 0.000000E+00 -5.300000E+00
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and distance 7.495332E+00
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-0.00250 -0.00176 0.00202
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0.00176 0.00517 -0.00176
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0.00202 0.00176 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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|
First local vector : 0.707107 0.000000 -0.707107
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Second local vector : 0.000000 -1.000000 0.000000
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Third local vector : -0.707107 -0.000000 -0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
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0.00000 0.00000 -0.00048
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15 interaction with atom 1 cell 41
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with coordinates 0.000000E+00 5.300000E+00 5.300000E+00
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and distance 7.495332E+00
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0.00517 -0.00176 -0.00176
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|
0.00176 -0.00250 -0.00202
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0.00176 -0.00202 -0.00250
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Trace 0.00017
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Transformation to local coordinates
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|
First local vector : 0.000000 0.707107 0.707107
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Second local vector : 1.000000 -0.000000 0.000000
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Third local vector : 0.000000 0.707107 -0.707107
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-0.00451 0.00248 0.00000
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-0.00248 0.00517 0.00000
|
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0.00000 0.00000 -0.00048
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|
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16 interaction with atom 1 cell 42
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with coordinates 5.300000E+00 0.000000E+00 5.300000E+00
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and distance 7.495332E+00
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-0.00250 0.00176 -0.00202
|
|
-0.00176 0.00517 -0.00176
|
|
-0.00202 0.00176 -0.00250
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.707107 0.000000 0.707107
|
|
Second local vector : 0.000000 1.000000 -0.000000
|
|
Third local vector : -0.707107 0.000000 0.707107
|
|
-0.00451 0.00248 0.00000
|
|
-0.00248 0.00517 0.00000
|
|
0.00000 0.00000 -0.00048
|
|
|
|
17 interaction with atom 1 cell 43
|
|
with coordinates 5.300000E+00 5.300000E+00 0.000000E+00
|
|
and distance 7.495332E+00
|
|
-0.00250 -0.00202 0.00176
|
|
-0.00202 -0.00250 0.00176
|
|
-0.00176 -0.00176 0.00517
|
|
Trace 0.00017
|
|
Transformation to local coordinates
|
|
First local vector : 0.707107 0.707107 0.000000
|
|
Second local vector : -0.000000 0.000000 1.000000
|
|
Third local vector : 0.707107 -0.707107 0.000000
|
|
-0.00451 0.00248 0.00000
|
|
-0.00248 0.00517 0.00000
|
|
0.00000 0.00000 -0.00048
|
|
|
|
18 interaction with atom 2 cell 2
|
|
with coordinates -7.950000E+00 -2.650000E+00 -2.650000E+00
|
|
and distance 8.789056E+00
|
|
0.00094 0.00050 0.00050
|
|
0.00089 -0.00000 0.00016
|
|
0.00089 0.00016 -0.00000
|
|
Trace 0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.904534 -0.301511 -0.301511
|
|
Second local vector : 0.426401 -0.639602 -0.639602
|
|
Third local vector : -0.000000 -0.707107 0.707107
|
|
0.00156 0.00004 0.00000
|
|
0.00060 -0.00046 0.00000
|
|
0.00000 0.00000 -0.00016
|
|
|
|
19 interaction with atom 2 cell 3
|
|
with coordinates -2.650000E+00 -7.950000E+00 -2.650000E+00
|
|
and distance 8.789056E+00
|
|
-0.00000 0.00089 0.00016
|
|
0.00050 0.00094 0.00050
|
|
0.00016 0.00089 -0.00000
|
|
Trace 0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.301511 -0.904534 -0.301511
|
|
Second local vector : -0.639602 0.426401 -0.639602
|
|
Third local vector : 0.707107 0.000000 -0.707107
|
|
0.00156 0.00004 0.00000
|
|
0.00060 -0.00046 0.00000
|
|
0.00000 0.00000 -0.00016
|
|
|
|
20 interaction with atom 2 cell 4
|
|
with coordinates -2.650000E+00 -2.650000E+00 -7.950000E+00
|
|
and distance 8.789056E+00
|
|
-0.00000 0.00016 0.00089
|
|
0.00016 -0.00000 0.00089
|
|
0.00050 0.00050 0.00094
|
|
Trace 0.00094
|
|
Transformation to local coordinates
|
|
First local vector : -0.301511 -0.301511 -0.904534
|
|
Second local vector : -0.639602 -0.639602 0.426401
|
|
Third local vector : -0.707107 0.707107 -0.000000
|
|
0.00156 0.00004 0.00000
|
|
0.00060 -0.00046 0.00000
|
|
0.00000 0.00000 -0.00016
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.099069E-03 2.099069E-03
|
|
2.099069E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 4.606923E+02 4.606923E+02
|
|
- 4.606923E+02
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
|
|
For each vibration mode, or group of modes if degenerate,
|
|
the characters are given for each symmetry operation (see the list in the log file).
|
|
Symmetry characters of vibration mode # 1
|
|
degenerate with vibration modes # 2 to 3
|
|
3.0 -1.0 -1.0 -1.0 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 -1.0 1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration modes # 5 to 6
|
|
3.0 -1.0 -1.0 -1.0 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 -1.0 1.0 1.0 -1.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.10000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
1.847156E-05 1.847156E-05 2.689911E-04 2.084160E-03 2.091069E-03
|
|
2.091069E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.054039E+00 4.054039E+00 5.903672E+01 4.574203E+02 4.589365E+02
|
|
- 4.589365E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1799156583E-03
|
|
in units km/s: 0.39360
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1050187293E-03
|
|
in SI units K : 33.16225
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1799156583E-03
|
|
in units km/s: 0.39360
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1050187293E-03
|
|
in SI units K : 33.16225
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2620011858E-02
|
|
in units km/s: 5.73178
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1529329458E-02
|
|
in SI units K : 482.92347
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.20000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-4.666186E-05 -4.666186E-05 5.308599E-04 2.031920E-03 2.074629E-03
|
|
2.074629E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.024109E+01 -1.024109E+01 1.165103E+02 4.459549E+02 4.553285E+02
|
|
- 4.553285E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.2272466054E-03
|
|
in units km/s: -0.49715
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.1326463187E-03
|
|
in SI units K : -41.88634
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.2272466054E-03
|
|
in units km/s: -0.49715
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.1326463187E-03
|
|
in SI units K : -41.88634
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2585325770E-02
|
|
in units km/s: 5.65589
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1509082811E-02
|
|
in SI units K : 476.53010
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.30000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.126570E-04 -1.126570E-04 7.746287E-04 1.933940E-03 2.063630E-03
|
|
2.063630E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.472536E+01 -2.472536E+01 1.700113E+02 4.244507E+02 4.529144E+02
|
|
- 4.529144E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.40000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.657645E-04 -1.657645E-04 9.758499E-04 1.810979E-03 2.062448E-03
|
|
2.062448E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.638111E+01 -3.638111E+01 2.141743E+02 3.974640E+02 4.526551E+02
|
|
- 4.526551E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.860241E-04 -1.860241E-04 1.065830E-03 1.744268E-03 2.063824E-03
|
|
2.063824E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.082758E+01 -4.082758E+01 2.339227E+02 3.828225E+02 4.529570E+02
|
|
- 4.529570E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.10000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.723464E-04 1.104509E-04 1.058610E-03 1.730694E-03 2.058484E-03
|
|
2.067218E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.782565E+01 2.424116E+01 2.323381E+02 3.798435E+02 4.517850E+02
|
|
- 4.537020E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.20000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.625825E-04 2.798564E-04 1.069985E-03 1.702248E-03 2.046152E-03
|
|
2.068544E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.568273E+01 6.142137E+01 2.348346E+02 3.736003E+02 4.490785E+02
|
|
- 4.539928E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.30000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.055250E-04 2.097258E-04 1.154183E-03 1.672118E-03 2.034433E-03
|
|
2.056802E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.510752E+01 4.602949E+01 2.533138E+02 3.669874E+02 4.465064E+02
|
|
- 4.514159E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.40000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.674119E-04 -2.127865E-04 1.275906E-03 1.636693E-03 2.027950E-03
|
|
2.036548E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -5.869014E+01 -4.670123E+01 2.800289E+02 3.592125E+02 4.450837E+02
|
|
- 4.469707E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.942735E-04 -2.942735E-04 1.340423E-03 1.611453E-03 2.026193E-03
|
|
2.026193E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -6.458557E+01 -6.458557E+01 2.941888E+02 3.536730E+02 4.446979E+02
|
|
- 4.446979E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.10000
|
|
Phonon energies in Hartree :
|
|
-2.674119E-04 -2.127865E-04 1.275906E-03 1.636693E-03 2.027950E-03
|
|
2.036548E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -5.869014E+01 -4.670123E+01 2.800289E+02 3.592125E+02 4.450837E+02
|
|
- 4.469707E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.20000
|
|
Phonon energies in Hartree :
|
|
-2.055250E-04 2.097258E-04 1.154183E-03 1.672118E-03 2.034433E-03
|
|
2.056802E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.510752E+01 4.602949E+01 2.533138E+02 3.669874E+02 4.465064E+02
|
|
- 4.514159E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.30000
|
|
Phonon energies in Hartree :
|
|
-1.625825E-04 2.798564E-04 1.069985E-03 1.702248E-03 2.046152E-03
|
|
2.068544E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.568273E+01 6.142137E+01 2.348346E+02 3.736003E+02 4.490785E+02
|
|
- 4.539928E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.40000
|
|
Phonon energies in Hartree :
|
|
-1.723464E-04 1.104509E-04 1.058610E-03 1.730694E-03 2.058484E-03
|
|
2.067218E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.782565E+01 2.424116E+01 2.323381E+02 3.798435E+02 4.517850E+02
|
|
- 4.537020E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
-1.860241E-04 -1.860241E-04 1.065830E-03 1.744268E-03 2.063824E-03
|
|
2.063824E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -4.082758E+01 -4.082758E+01 2.339227E+02 3.828225E+02 4.529570E+02
|
|
- 4.529570E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.40000
|
|
Phonon energies in Hartree :
|
|
-1.657645E-04 -1.657645E-04 9.758499E-04 1.810979E-03 2.062448E-03
|
|
2.062448E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.638111E+01 -3.638111E+01 2.141743E+02 3.974640E+02 4.526551E+02
|
|
- 4.526551E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.30000
|
|
Phonon energies in Hartree :
|
|
-1.126570E-04 -1.126570E-04 7.746287E-04 1.933940E-03 2.063630E-03
|
|
2.063630E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.472536E+01 -2.472536E+01 1.700113E+02 4.244507E+02 4.529144E+02
|
|
- 4.529144E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.20000
|
|
Phonon energies in Hartree :
|
|
-4.666186E-05 -4.666186E-05 5.308599E-04 2.031920E-03 2.074629E-03
|
|
2.074629E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.024109E+01 -1.024109E+01 1.165103E+02 4.459549E+02 4.553285E+02
|
|
- 4.553285E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.10000
|
|
Phonon energies in Hartree :
|
|
1.847156E-05 1.847156E-05 2.689911E-04 2.084160E-03 2.091069E-03
|
|
2.091069E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 4.054039E+00 4.054039E+00 5.903672E+01 4.574203E+02 4.589365E+02
|
|
- 4.589365E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1799156583E-03
|
|
in units km/s: 0.39360
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1050187293E-03
|
|
in SI units K : 33.16225
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1799156583E-03
|
|
in units km/s: 0.39360
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1050187293E-03
|
|
in SI units K : 33.16225
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2620011858E-02
|
|
in units km/s: 5.73178
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1529329458E-02
|
|
in SI units K : 482.92347
|
|
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.048 and wall time 0.048 sec
|
|
|
|
anaddb : the run completed succesfully.
|