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 19h11 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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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 0.033 and twall 0.033 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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0.02033 0.00000 0.00000
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0.00000 0.02033 0.00000
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0.00000 0.00000 0.02033
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Trace 0.06098
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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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0.02033 0.00000 0.00000
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0.00000 0.02033 0.00000
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0.00000 0.00000 0.02033
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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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-0.00296 -0.00384 0.00000
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-0.00384 -0.00296 0.00000
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0.00000 0.00000 0.00157
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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-0.00296 0.00000 -0.00384
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0.00000 0.00157 0.00000
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-0.00384 0.00000 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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-0.00296 0.00000 0.00384
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0.00000 0.00157 0.00000
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0.00384 0.00000 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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-0.00296 0.00384 0.00000
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0.00384 -0.00296 0.00000
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0.00000 0.00000 0.00157
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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0.00157 0.00000 0.00000
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0.00000 -0.00296 -0.00384
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0.00000 -0.00384 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00157 0.00000
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0.00000 0.00000 0.00088
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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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0.00157 0.00000 0.00000
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0.00000 -0.00296 0.00384
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0.00000 0.00384 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00157 0.00000
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0.00000 0.00000 0.00088
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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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-0.00296 0.00384 0.00000
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0.00384 -0.00296 0.00000
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0.00000 0.00000 0.00157
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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0.00157 0.00000 0.00000
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0.00000 -0.00296 0.00384
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0.00000 0.00384 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00157 0.00000
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0.00000 0.00000 0.00088
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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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-0.00296 0.00000 0.00384
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0.00000 0.00157 0.00000
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0.00384 0.00000 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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0.00157 0.00000 0.00000
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0.00000 -0.00296 -0.00384
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0.00000 -0.00384 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00157 0.00000
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0.00000 0.00000 0.00088
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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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-0.00296 0.00000 -0.00384
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0.00000 0.00157 0.00000
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-0.00384 0.00000 -0.00296
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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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-0.00296 -0.00384 0.00000
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-0.00384 -0.00296 0.00000
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0.00000 0.00000 0.00157
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Trace -0.00434
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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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-0.00680 0.00000 0.00000
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0.00000 0.00088 0.00000
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0.00000 0.00000 0.00157
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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
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|
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 :
|
|
-3.018710E-04 1.678708E-04 1.678708E-04
|
|
Phonon energies in meV :
|
|
- -8.214328E+00 4.567998E+00 4.567998E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -6.625303E+01 3.684339E+01 3.684339E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.986216E+00 1.104537E+00 1.104537E+00
|
|
Phonon energies in Kelvin :
|
|
- -9.532321E+01 5.300935E+01 5.300935E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.1825682086E-02
|
|
in units km/s: -3.99403
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.1486329934E-02
|
|
in SI units K : -469.34531
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1015263998E-02
|
|
in units km/s: 2.22108
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8265498592E-03
|
|
in SI units K : 261.00349
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1015263998E-02
|
|
in units km/s: 2.22108
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.8265498592E-03
|
|
in SI units K : 261.00349
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.00000
|
|
Phonon energies in Hartree :
|
|
-2.188300E-04 2.947318E-04 2.947318E-04
|
|
Phonon energies in meV :
|
|
- -5.954668E+00 8.020060E+00 8.020060E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -4.802764E+01 6.468615E+01 6.468615E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.439832E+00 1.939242E+00 1.939242E+00
|
|
Phonon energies in Kelvin :
|
|
- -6.910097E+01 9.306883E+01 9.306883E+01
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.594771E-04 3.594771E-04 7.544415E-04
|
|
Phonon energies in meV :
|
|
- 9.781870E+00 9.781870E+00 2.052940E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 7.889611E+01 7.889611E+01 1.655808E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.365246E+00 2.365246E+00 4.963987E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.135138E+02 1.135138E+02 2.382335E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.729244E-04 3.729244E-04 1.234658E-03
|
|
Phonon energies in meV :
|
|
- 1.014779E+01 1.014779E+01 3.359675E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.184744E+01 8.184744E+01 2.709761E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.453724E+00 2.453724E+00 8.123660E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.177601E+02 1.177601E+02 3.898737E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.702297E-04 3.702297E-04 1.413109E-03
|
|
Phonon energies in meV :
|
|
- 1.007446E+01 1.007446E+01 3.845264E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.125602E+01 8.125602E+01 3.101415E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.435994E+00 2.435994E+00 9.297808E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.169091E+02 1.169091E+02 4.462239E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.42900 0.42900 0.85800
|
|
Phonon energies in Hartree :
|
|
3.357505E-04 3.764737E-04 1.228167E-03
|
|
Phonon energies in meV :
|
|
- 9.136236E+00 1.024437E+01 3.342013E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 7.368872E+01 8.262643E+01 2.695516E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.209132E+00 2.477078E+00 8.080953E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.060215E+02 1.188808E+02 3.878241E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.35800 0.35800 0.71600
|
|
Phonon energies in Hartree :
|
|
4.015831E-04 5.056563E-04 9.035459E-04
|
|
Phonon energies in meV :
|
|
- 1.092763E+01 1.375961E+01 2.458673E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.813731E+01 1.109787E+02 1.983054E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.642290E+00 3.327059E+00 5.945046E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.268098E+02 1.596734E+02 2.853169E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.28600 0.28600 0.57200
|
|
Phonon energies in Hartree :
|
|
5.332439E-04 6.575096E-04 8.515097E-04
|
|
Phonon energies in meV :
|
|
- 1.451030E+01 1.789175E+01 2.317076E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.170335E+02 1.443067E+02 1.868848E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.508576E+00 4.326205E+00 5.602665E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.683849E+02 2.076248E+02 2.688852E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.21500 0.21500 0.43000
|
|
Phonon energies in Hartree :
|
|
4.678285E-04 6.060163E-04 8.491354E-04
|
|
Phonon energies in meV :
|
|
- 1.273026E+01 1.649054E+01 2.310615E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.026765E+02 1.330052E+02 1.863637E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.078164E+00 3.987396E+00 5.587043E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.477284E+02 1.913646E+02 2.681354E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.14300 0.14300 0.28600
|
|
Phonon energies in Hartree :
|
|
1.034469E-04 3.256930E-04 5.969169E-04
|
|
Phonon energies in meV :
|
|
- 2.814934E+00 8.862557E+00 1.624294E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 2.270398E+01 7.148135E+01 1.310081E+02
|
|
Phonon frequencies in Thz :
|
|
- 6.806481E-01 2.142957E+00 3.927525E+00
|
|
Phonon energies in Kelvin :
|
|
- 3.266592E+01 1.028456E+02 1.884912E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.07200 0.07200 0.14400
|
|
Phonon energies in Hartree :
|
|
-2.023851E-04 -1.057817E-04 2.381746E-04
|
|
Phonon energies in meV :
|
|
- -5.507179E+00 -2.878467E+00 6.481059E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -4.441840E+01 -2.321640E+01 5.227327E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.331630E+00 -6.960102E-01 1.567113E+00
|
|
Phonon energies in Kelvin :
|
|
- -6.390809E+01 -3.340318E+01 7.520949E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.1202084036E-02
|
|
in units km/s: -2.62979
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.9786443653E-03
|
|
in SI units K : -309.03108
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6282996136E-03
|
|
in units km/s: -1.37453
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.5115132202E-03
|
|
in SI units K : -161.52291
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1414658480E-02
|
|
in units km/s: 3.09484
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1151706127E-02
|
|
in SI units K : 363.67960
|
|
|
|
|
|
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 :
|
|
-1.079608E-04 -1.079608E-04 2.296071E-04
|
|
Phonon energies in meV :
|
|
- -2.937761E+00 -2.937761E+00 6.247928E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -2.369465E+01 -2.369465E+01 5.039294E+01
|
|
Phonon frequencies in Thz :
|
|
- -7.103476E-01 -7.103476E-01 1.510742E+00
|
|
Phonon energies in Kelvin :
|
|
- -3.409127E+01 -3.409127E+01 7.250411E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6031550694E-03
|
|
in units km/s: -1.31952
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.4910424664E-03
|
|
in SI units K : -155.05876
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: -0.6031550694E-03
|
|
in units km/s: -1.31952
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: -0.4910424664E-03
|
|
in SI units K : -155.05876
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1282768979E-02
|
|
in units km/s: 2.80630
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1044331839E-02
|
|
in SI units K : 329.77352
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
2.842198E-04 2.842198E-04 7.409979E-04
|
|
Phonon energies in meV :
|
|
- 7.734014E+00 7.734014E+00 2.016358E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 6.237904E+01 6.237904E+01 1.626302E+02
|
|
Phonon frequencies in Thz :
|
|
- 1.870077E+00 1.870077E+00 4.875532E+00
|
|
Phonon energies in Kelvin :
|
|
- 8.974941E+01 8.974941E+01 2.339883E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
|
|
Phonon energies in Hartree :
|
|
4.145196E-04 4.145196E-04 1.181308E-03
|
|
Phonon energies in meV :
|
|
- 1.127965E+01 1.127965E+01 3.214501E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 9.097653E+01 9.097653E+01 2.592670E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.727408E+00 2.727408E+00 7.772630E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.308948E+02 1.308948E+02 3.730270E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
3.984722E-04 3.984722E-04 1.340991E-03
|
|
Phonon energies in meV :
|
|
- 1.084298E+01 1.084298E+01 3.649023E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.745453E+01 8.745453E+01 2.943136E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.621821E+00 2.621821E+00 8.823300E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.258274E+02 1.258274E+02 4.234511E+02
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.051 and wall time 0.052 sec
|
|
|
|
anaddb : the run completed succesfully.
|