mirror of https://github.com/abinit/abinit.git
738 lines
29 KiB
Plaintext
738 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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enunit 2
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asr 1
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chneut 0
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Interatomic Force Constants Inputs :
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dipdip 0
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dipqua 1
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quadqu 1
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ifcana 1
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ifcout 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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0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 17
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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 1.00000000E-01 0.00000000E+00 1.000E+00
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2.00000000E-01 2.00000000E-01 0.00000000E+00 1.000E+00
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3.00000000E-01 3.00000000E-01 0.00000000E+00 1.000E+00
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4.00000000E-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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4.29000000E-01 4.29000000E-01 8.58000000E-01 1.000E+00
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3.58000000E-01 3.58000000E-01 7.16000000E-01 1.000E+00
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2.86000000E-01 2.86000000E-01 5.72000000E-01 1.000E+00
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2.15000000E-01 2.15000000E-01 4.30000000E-01 1.000E+00
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1.43000000E-01 1.43000000E-01 2.86000000E-01 1.000E+00
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7.20000000E-02 7.20000000E-02 1.44000000E-01 1.000E+00
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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1.25000000E-01 1.25000000E-01 1.25000000E-01 1.000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00
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3.75000000E-01 3.75000000E-01 3.75000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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================================================================================
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read the DDB information and perform some checks
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
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R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
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R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
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Unit cell volume ucvol= 1.0974400E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 Al
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DDB file with 6 blocks has been read.
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.032 and twall 0.032 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) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 0.00000000E+00 2.50000000E-01 2.50000000E-01
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3) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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4) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
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5) 2.50000000E-01 0.00000000E+00 2.50000000E-01
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6) 2.50000000E-01 2.50000000E-01 5.00000000E-01
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7) 2.50000000E-01 -2.50000000E-01 -1.11022302E-16
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8) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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9) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
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10) -2.50000000E-01 2.50000000E-01 -1.11022302E-16
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11) -2.50000000E-01 -2.50000000E-01 -5.00000000E-01
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12) 2.50000000E-01 2.50000000E-01 0.00000000E+00
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13) 2.50000000E-01 5.00000000E-01 2.50000000E-01
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14) 2.50000000E-01 7.50000000E-01 5.00000000E-01
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15) 2.50000000E-01 -1.11022302E-16 -2.50000000E-01
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16) 5.00000000E-01 2.50000000E-01 2.50000000E-01
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17) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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18) 5.00000000E-01 -1.11022302E-16 -1.11022302E-16
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19) 7.50000000E-01 2.50000000E-01 5.00000000E-01
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20) -1.11022302E-16 2.50000000E-01 -2.50000000E-01
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21) -1.11022302E-16 5.00000000E-01 -1.11022302E-16
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22) -1.11022302E-16 -1.11022302E-16 -5.00000000E-01
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23) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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24) 5.00000000E-01 7.50000000E-01 2.50000000E-01
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25) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
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26) 7.50000000E-01 5.00000000E-01 2.50000000E-01
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27) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
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28) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
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29) -2.50000000E-01 -1.11022302E-16 2.50000000E-01
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30) -2.50000000E-01 -5.00000000E-01 -2.50000000E-01
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31) -1.11022302E-16 -2.50000000E-01 2.50000000E-01
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32) -5.00000000E-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 = 1 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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0.02041 0.00000 0.00000
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0.00000 0.02041 0.00000
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0.00000 0.00000 0.02041
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Trace 0.06122
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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 : -0.816497 -0.408248 -0.408248
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Third local vector : -0.577350 0.577350 0.577350
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0.02041 0.00000 0.00000
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0.00000 0.02041 0.00000
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0.00000 0.00000 0.02041
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2 interaction with atom 1 cell 8
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with coordinates -3.800000E+00 -3.800000E+00 0.000000E+00
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and distance 5.374012E+00
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-0.00297 -0.00385 0.00000
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-0.00385 -0.00297 0.00000
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0.00000 0.00000 0.00158
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Trace -0.00436
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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 : 0.707107 -0.707107 0.000000
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Third local vector : 0.000000 0.000000 1.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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3 interaction with atom 1 cell 13
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with coordinates -3.800000E+00 0.000000E+00 -3.800000E+00
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and distance 5.374012E+00
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-0.00297 0.00000 -0.00385
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0.00000 0.00158 0.00000
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-0.00385 0.00000 -0.00297
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Trace -0.00436
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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 : 0.707107 0.000000 -0.707107
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Third local vector : 0.000000 -1.000000 -0.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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4 interaction with atom 1 cell 17
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with coordinates -3.800000E+00 0.000000E+00 3.800000E+00
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and distance 5.374012E+00
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-0.00297 0.00000 0.00385
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0.00000 0.00158 0.00000
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0.00385 0.00000 -0.00297
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Trace -0.00436
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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 : 0.707107 0.000000 0.707107
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Third local vector : 0.000000 1.000000 -0.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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5 interaction with atom 1 cell 18
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with coordinates -3.800000E+00 3.800000E+00 0.000000E+00
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and distance 5.374012E+00
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-0.00297 0.00385 0.00000
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0.00385 -0.00297 0.00000
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0.00000 0.00000 0.00158
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Trace -0.00436
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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 : 0.707107 0.707107 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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6 interaction with atom 1 cell 27
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with coordinates 0.000000E+00 -3.800000E+00 -3.800000E+00
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and distance 5.374012E+00
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0.00158 0.00000 0.00000
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0.00000 -0.00297 -0.00385
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0.00000 -0.00385 -0.00297
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Trace -0.00436
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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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-0.00682 0.00000 0.00000
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0.00000 0.00158 0.00000
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0.00000 0.00000 0.00089
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7 interaction with atom 1 cell 31
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with coordinates 0.000000E+00 -3.800000E+00 3.800000E+00
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and distance 5.374012E+00
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0.00158 0.00000 0.00000
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0.00000 -0.00297 0.00385
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0.00000 0.00385 -0.00297
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Trace -0.00436
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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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-0.00682 0.00000 0.00000
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0.00000 0.00158 0.00000
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0.00000 0.00000 0.00089
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8 interaction with atom 1 cell 33
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with coordinates 3.800000E+00 -3.800000E+00 0.000000E+00
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and distance 5.374012E+00
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-0.00297 0.00385 0.00000
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0.00385 -0.00297 0.00000
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0.00000 0.00000 0.00158
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Trace -0.00436
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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 : 0.707107 0.707107 0.000000
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Third local vector : -0.000000 0.000000 1.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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9 interaction with atom 1 cell 37
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with coordinates 0.000000E+00 3.800000E+00 -3.800000E+00
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and distance 5.374012E+00
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0.00158 0.00000 0.00000
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0.00000 -0.00297 0.00385
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0.00000 0.00385 -0.00297
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Trace -0.00436
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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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-0.00682 0.00000 0.00000
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0.00000 0.00158 0.00000
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0.00000 0.00000 0.00089
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10 interaction with atom 1 cell 38
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with coordinates 3.800000E+00 0.000000E+00 -3.800000E+00
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and distance 5.374012E+00
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-0.00297 0.00000 0.00385
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0.00000 0.00158 0.00000
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0.00385 0.00000 -0.00297
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Trace -0.00436
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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 : 0.707107 0.000000 0.707107
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Third local vector : 0.000000 -1.000000 0.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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11 interaction with atom 1 cell 41
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with coordinates 0.000000E+00 3.800000E+00 3.800000E+00
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and distance 5.374012E+00
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0.00158 0.00000 0.00000
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0.00000 -0.00297 -0.00385
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0.00000 -0.00385 -0.00297
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Trace -0.00436
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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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-0.00682 0.00000 0.00000
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0.00000 0.00158 0.00000
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0.00000 0.00000 0.00089
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12 interaction with atom 1 cell 42
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with coordinates 3.800000E+00 0.000000E+00 3.800000E+00
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and distance 5.374012E+00
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-0.00297 0.00000 -0.00385
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0.00000 0.00158 0.00000
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-0.00385 0.00000 -0.00297
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Trace -0.00436
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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 : 0.707107 0.000000 -0.707107
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Third local vector : -0.000000 1.000000 0.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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13 interaction with atom 1 cell 43
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with coordinates 3.800000E+00 3.800000E+00 0.000000E+00
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and distance 5.374012E+00
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-0.00297 -0.00385 0.00000
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-0.00385 -0.00297 0.00000
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0.00000 0.00000 0.00158
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Trace -0.00436
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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 : 0.707107 -0.707107 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.00682 0.00000 0.00000
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0.00000 0.00089 0.00000
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0.00000 0.00000 0.00158
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14 interaction with atom 1 cell 15
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with coordinates -7.600000E+00 0.000000E+00 0.000000E+00
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and distance 7.600000E+00
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-0.00082 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00167
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Trace -0.00417
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Transformation to local coordinates
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|
First local vector : -1.000000 0.000000 0.000000
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Second local vector : 0.000000 1.000000 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.00082 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00167
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15 interaction with atom 1 cell 30
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with coordinates 0.000000E+00 -7.600000E+00 0.000000E+00
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and distance 7.600000E+00
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-0.00167 0.00000 0.00000
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0.00000 -0.00082 0.00000
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0.00000 0.00000 -0.00167
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Trace -0.00417
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Transformation to local coordinates
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First local vector : 0.000000 -1.000000 0.000000
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Second local vector : 1.000000 0.000000 0.000000
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Third local vector : -0.000000 0.000000 1.000000
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-0.00082 0.00000 0.00000
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0.00000 -0.00167 0.00000
|
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0.00000 0.00000 -0.00167
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16 interaction with atom 1 cell 36
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with coordinates 0.000000E+00 0.000000E+00 -7.600000E+00
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and distance 7.600000E+00
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-0.00167 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00082
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Trace -0.00417
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|
Transformation to local coordinates
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|
First local vector : 0.000000 0.000000 -1.000000
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Second local vector : 1.000000 0.000000 0.000000
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Third local vector : 0.000000 -1.000000 0.000000
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-0.00082 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00167
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17 interaction with atom 1 cell 44
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with coordinates 0.000000E+00 0.000000E+00 7.600000E+00
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and distance 7.600000E+00
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-0.00167 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00082
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Trace -0.00417
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Transformation to local coordinates
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First local vector : 0.000000 0.000000 1.000000
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Second local vector : 1.000000 0.000000 0.000000
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Third local vector : 0.000000 1.000000 0.000000
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-0.00082 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00167
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18 interaction with atom 1 cell 48
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with coordinates 0.000000E+00 7.600000E+00 0.000000E+00
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and distance 7.600000E+00
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-0.00167 0.00000 0.00000
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0.00000 -0.00082 0.00000
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0.00000 0.00000 -0.00167
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Trace -0.00417
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|
Transformation to local coordinates
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|
First local vector : 0.000000 1.000000 0.000000
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Second local vector : 1.000000 0.000000 0.000000
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Third local vector : 0.000000 0.000000 -1.000000
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-0.00082 0.00000 0.00000
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0.00000 -0.00167 0.00000
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0.00000 0.00000 -0.00167
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19 interaction with atom 1 cell 58
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with coordinates 7.600000E+00 0.000000E+00 0.000000E+00
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and distance 7.600000E+00
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-0.00082 0.00000 0.00000
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|
0.00000 -0.00167 0.00000
|
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0.00000 0.00000 -0.00167
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Trace -0.00417
|
|
Transformation to local coordinates
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|
First local vector : 1.000000 0.000000 0.000000
|
|
Second local vector : 0.000000 1.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00082 0.00000 0.00000
|
|
0.00000 -0.00167 0.00000
|
|
0.00000 0.00000 -0.00167
|
|
|
|
20 interaction with atom 1 cell 2
|
|
with coordinates -7.600000E+00 -3.800000E+00 -3.800000E+00
|
|
and distance 9.308061E+00
|
|
0.00186 0.00000 0.00000
|
|
0.00000 -0.00159 0.00144
|
|
0.00000 0.00144 -0.00159
|
|
Trace -0.00132
|
|
Transformation to local coordinates
|
|
First local vector : -0.816497 -0.408248 -0.408248
|
|
Second local vector : -0.577350 0.577350 0.577350
|
|
Third local vector : -0.000000 0.707107 -0.707107
|
|
0.00119 0.00095 0.00000
|
|
0.00095 0.00052 0.00000
|
|
0.00000 0.00000 -0.00303
|
|
|
|
================================================================================
|
|
|
|
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
|
|
Phonon energies in meV :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon frequencies in Thz :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon energies in Kelvin :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
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 -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
|
|
-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
|
|
-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
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.00000
|
|
Phonon energies in Hartree :
|
|
-3.011784E-04 1.682704E-04 1.682704E-04
|
|
Phonon energies in meV :
|
|
- -8.195480E+00 4.578870E+00 4.578870E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -6.610101E+01 3.693108E+01 3.693108E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.981659E+00 1.107166E+00 1.107166E+00
|
|
Phonon energies in Kelvin :
|
|
- -9.510449E+01 5.313553E+01 5.313553E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.1821493042E-02
|
|
in units km/s: -3.98486
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.1482919536E-02
|
|
in SI units K : -468.26840
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1017680514E-02
|
|
in units km/s: 2.22637
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8285172007E-03
|
|
in SI units K : 261.62473
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1017680514E-02
|
|
in units km/s: 2.22637
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8285172007E-03
|
|
in SI units K : 261.62473
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.152872E-04 2.955852E-04 2.955852E-04
|
|
Phonon energies in meV :
|
|
- -5.858264E+00 8.043283E+00 8.043283E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -4.725009E+01 6.487346E+01 6.487346E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.416522E+00 1.944857E+00 1.944857E+00
|
|
Phonon energies in Kelvin :
|
|
- -6.798225E+01 9.333832E+01 9.333832E+01
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.608601E-04 3.608601E-04 7.564114E-04
|
|
Phonon energies in meV :
|
|
- 9.819502E+00 9.819502E+00 2.058300E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 7.919963E+01 7.919963E+01 1.660131E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.374345E+00 2.374345E+00 4.976948E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.139505E+02 1.139505E+02 2.388555E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.748280E-04 3.748280E-04 1.236351E-03
|
|
Phonon energies in meV :
|
|
- 1.019959E+01 1.019959E+01 3.364282E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.226523E+01 8.226523E+01 2.713476E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.466250E+00 2.466250E+00 8.134798E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.183612E+02 1.183612E+02 3.904082E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.723754E-04 3.723754E-04 1.414754E-03
|
|
Phonon energies in meV :
|
|
- 1.013285E+01 1.013285E+01 3.849743E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.172696E+01 8.172696E+01 3.105027E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.450113E+00 2.450113E+00 9.308637E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.175867E+02 1.175867E+02 4.467436E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.42900 0.42900 0.85800
|
|
Phonon energies in Hartree :
|
|
3.379288E-04 3.791046E-04 1.229913E-03
|
|
Phonon energies in meV :
|
|
- 9.195510E+00 1.031596E+01 3.346764E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 7.416679E+01 8.320385E+01 2.699347E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.223465E+00 2.494389E+00 8.092440E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.067093E+02 1.197116E+02 3.883754E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.35800 0.35800 0.71600
|
|
Phonon energies in Hartree :
|
|
4.030052E-04 5.084552E-04 9.054353E-04
|
|
Phonon energies in meV :
|
|
- 1.096633E+01 1.383577E+01 2.463815E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.844942E+01 1.115930E+02 1.987201E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.651647E+00 3.345474E+00 5.957478E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.272588E+02 1.605572E+02 2.859135E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.28600 0.28600 0.57200
|
|
Phonon energies in Hartree :
|
|
5.339302E-04 6.600805E-04 8.529085E-04
|
|
Phonon energies in meV :
|
|
- 1.452898E+01 1.796170E+01 2.320882E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.171841E+02 1.448709E+02 1.871918E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.513092E+00 4.343121E+00 5.611868E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.686016E+02 2.084367E+02 2.693269E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.21500 0.21500 0.43000
|
|
Phonon energies in Hartree :
|
|
4.682110E-04 6.085033E-04 8.499696E-04
|
|
Phonon energies in meV :
|
|
- 1.274067E+01 1.655822E+01 2.312885E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.027604E+02 1.335510E+02 1.865468E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.080680E+00 4.003760E+00 5.592531E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.478492E+02 1.921499E+02 2.683988E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.14300 0.14300 0.28600
|
|
Phonon energies in Hartree :
|
|
1.039663E-04 3.284737E-04 5.974364E-04
|
|
Phonon energies in meV :
|
|
- 2.829068E+00 8.938224E+00 1.625707E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 2.281797E+01 7.209164E+01 1.311221E+02
|
|
Phonon frequencies in Thz :
|
|
- 6.840657E-01 2.161253E+00 3.930943E+00
|
|
Phonon energies in Kelvin :
|
|
- 3.282993E+01 1.037237E+02 1.886553E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.07200 0.07200 0.14400
|
|
Phonon energies in Hartree :
|
|
-2.023519E-04 -1.031608E-04 2.384845E-04
|
|
Phonon energies in meV :
|
|
- -5.506276E+00 -2.807149E+00 6.489492E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -4.441111E+01 -2.264119E+01 5.234129E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.331412E+00 -6.787657E-01 1.569152E+00
|
|
Phonon energies in Kelvin :
|
|
- -6.389760E+01 -3.257558E+01 7.530735E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.1201886756E-02
|
|
in units km/s: -2.62936
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.9784837550E-03
|
|
in SI units K : -308.98037
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6127327855E-03
|
|
in units km/s: -1.34047
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.4988399062E-03
|
|
in SI units K : -157.52100
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1416499208E-02
|
|
in units km/s: 3.09886
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1153204707E-02
|
|
in SI units K : 364.15281
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon energies in meV :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon frequencies in Thz :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
Phonon energies in Kelvin :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00
|
|
|
|
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 -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
|
|
-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
|
|
-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
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.12500
|
|
Phonon energies in Hartree :
|
|
-1.076937E-04 -1.076937E-04 2.310889E-04
|
|
Phonon energies in meV :
|
|
- -2.930494E+00 -2.930494E+00 6.288249E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -2.363603E+01 -2.363603E+01 5.071815E+01
|
|
Phonon frequencies in Thz :
|
|
- -7.085905E-01 -7.085905E-01 1.520492E+00
|
|
Phonon energies in Kelvin :
|
|
- -3.400694E+01 -3.400694E+01 7.297201E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6016630734E-03
|
|
in units km/s: -1.31625
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.4898277980E-03
|
|
in SI units K : -154.67520
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6016630734E-03
|
|
in units km/s: -1.31625
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.4898277980E-03
|
|
in SI units K : -154.67520
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1291047325E-02
|
|
in units km/s: 2.82441
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1051071432E-02
|
|
in SI units K : 331.90171
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
2.845939E-04 2.845939E-04 7.426404E-04
|
|
Phonon energies in meV :
|
|
- 7.744193E+00 7.744193E+00 2.020827E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 6.246113E+01 6.246113E+01 1.629907E+02
|
|
Phonon frequencies in Thz :
|
|
- 1.872538E+00 1.872538E+00 4.886339E+00
|
|
Phonon energies in Kelvin :
|
|
- 8.986753E+01 8.986753E+01 2.345070E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
|
|
Phonon energies in Hartree :
|
|
4.149971E-04 4.149971E-04 1.183146E-03
|
|
Phonon energies in meV :
|
|
- 1.129264E+01 1.129264E+01 3.219504E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 9.108133E+01 9.108133E+01 2.596705E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.730549E+00 2.730549E+00 7.784726E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.310455E+02 1.310455E+02 3.736075E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.990763E-04 3.990763E-04 1.342923E-03
|
|
Phonon energies in meV :
|
|
- 1.085942E+01 1.085942E+01 3.654280E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.758713E+01 8.758713E+01 2.947376E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.625796E+00 2.625796E+00 8.836011E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.260182E+02 1.260182E+02 4.240611E+02
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.053 and wall time 0.056 sec
|
|
|
|
anaddb : the run completed succesfully.
|