mirror of https://github.com/abinit/abinit.git
874 lines
34 KiB
Plaintext
874 lines
34 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 21
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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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2.50000000E-02 2.50000000E-02 2.50000000E-02 1.000E+00
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5.00000000E-02 5.00000000E-02 5.00000000E-02 1.000E+00
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7.50000000E-02 7.50000000E-02 7.50000000E-02 1.000E+00
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1.00000000E-01 1.00000000E-01 1.00000000E-01 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 3.7500000 3.7500000 G(1)= -0.1333333 0.1333333 0.1333333
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R(2)= 3.7500000 0.0000000 3.7500000 G(2)= 0.1333333 -0.1333333 0.1333333
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R(3)= 3.7500000 3.7500000 0.0000000 G(3)= 0.1333333 0.1333333 -0.1333333
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Unit cell volume ucvol= 1.0546875E+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 no
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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 0.035 and twall 0.064 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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0.04935 0.00000 0.00000
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0.00000 0.04935 0.00000
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0.00000 0.00000 0.04935
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Trace 0.14805
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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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0.04935 0.00000 0.00000
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0.00000 0.04935 0.00000
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0.00000 0.00000 0.04935
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2 interaction with atom 1 cell 8
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with coordinates -3.750000E+00 -3.750000E+00 0.000000E+00
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and distance 5.303301E+00
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-0.00672 -0.00700 0.00000
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-0.00700 -0.00672 0.00000
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0.00000 0.00000 0.00115
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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3 interaction with atom 1 cell 13
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with coordinates -3.750000E+00 0.000000E+00 -3.750000E+00
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and distance 5.303301E+00
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-0.00672 0.00000 -0.00700
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0.00000 0.00115 0.00000
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-0.00700 0.00000 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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4 interaction with atom 1 cell 17
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with coordinates -3.750000E+00 0.000000E+00 3.750000E+00
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and distance 5.303301E+00
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-0.00672 0.00000 0.00700
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0.00000 0.00115 0.00000
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0.00700 0.00000 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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5 interaction with atom 1 cell 18
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with coordinates -3.750000E+00 3.750000E+00 0.000000E+00
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and distance 5.303301E+00
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-0.00672 0.00700 0.00000
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0.00700 -0.00672 0.00000
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0.00000 0.00000 0.00115
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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6 interaction with atom 1 cell 27
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with coordinates 0.000000E+00 -3.750000E+00 -3.750000E+00
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and distance 5.303301E+00
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0.00115 0.00000 0.00000
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0.00000 -0.00672 -0.00700
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0.00000 -0.00700 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00115 0.00000
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0.00000 0.00000 0.00028
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7 interaction with atom 1 cell 31
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with coordinates 0.000000E+00 -3.750000E+00 3.750000E+00
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and distance 5.303301E+00
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0.00115 0.00000 0.00000
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0.00000 -0.00672 0.00700
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0.00000 0.00700 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00115 0.00000
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0.00000 0.00000 0.00028
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8 interaction with atom 1 cell 33
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with coordinates 3.750000E+00 -3.750000E+00 0.000000E+00
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and distance 5.303301E+00
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-0.00672 0.00700 0.00000
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0.00700 -0.00672 0.00000
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0.00000 0.00000 0.00115
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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9 interaction with atom 1 cell 37
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with coordinates 0.000000E+00 3.750000E+00 -3.750000E+00
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and distance 5.303301E+00
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0.00115 0.00000 0.00000
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0.00000 -0.00672 0.00700
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0.00000 0.00700 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00115 0.00000
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0.00000 0.00000 0.00028
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10 interaction with atom 1 cell 38
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with coordinates 3.750000E+00 0.000000E+00 -3.750000E+00
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and distance 5.303301E+00
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-0.00672 0.00000 0.00700
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0.00000 0.00115 0.00000
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0.00700 0.00000 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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11 interaction with atom 1 cell 41
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with coordinates 0.000000E+00 3.750000E+00 3.750000E+00
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and distance 5.303301E+00
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0.00115 0.00000 0.00000
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0.00000 -0.00672 -0.00700
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0.00000 -0.00700 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00115 0.00000
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0.00000 0.00000 0.00028
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12 interaction with atom 1 cell 42
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with coordinates 3.750000E+00 0.000000E+00 3.750000E+00
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and distance 5.303301E+00
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-0.00672 0.00000 -0.00700
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0.00000 0.00115 0.00000
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-0.00700 0.00000 -0.00672
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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13 interaction with atom 1 cell 43
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with coordinates 3.750000E+00 3.750000E+00 0.000000E+00
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and distance 5.303301E+00
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-0.00672 -0.00700 0.00000
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-0.00700 -0.00672 0.00000
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0.00000 0.00000 0.00115
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Trace -0.01230
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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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-0.01372 0.00000 0.00000
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0.00000 0.00028 0.00000
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0.00000 0.00000 0.00115
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14 interaction with atom 1 cell 15
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with coordinates -7.500000E+00 0.000000E+00 0.000000E+00
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and distance 7.500000E+00
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-0.00152 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 0.00016
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Trace -0.00119
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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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-0.00152 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 0.00016
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15 interaction with atom 1 cell 30
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with coordinates 0.000000E+00 -7.500000E+00 0.000000E+00
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and distance 7.500000E+00
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0.00016 0.00000 0.00000
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0.00000 -0.00152 0.00000
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0.00000 0.00000 0.00016
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Trace -0.00119
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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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-0.00152 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 0.00016
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16 interaction with atom 1 cell 36
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with coordinates 0.000000E+00 0.000000E+00 -7.500000E+00
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and distance 7.500000E+00
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0.00016 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 -0.00152
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Trace -0.00119
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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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-0.00152 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 0.00016
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17 interaction with atom 1 cell 44
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with coordinates 0.000000E+00 0.000000E+00 7.500000E+00
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and distance 7.500000E+00
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0.00016 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 -0.00152
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Trace -0.00119
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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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-0.00152 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 0.00016
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18 interaction with atom 1 cell 48
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with coordinates 0.000000E+00 7.500000E+00 0.000000E+00
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and distance 7.500000E+00
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0.00016 0.00000 0.00000
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0.00000 -0.00152 0.00000
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0.00000 0.00000 0.00016
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Trace -0.00119
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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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-0.00152 0.00000 0.00000
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0.00000 0.00016 0.00000
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0.00000 0.00000 0.00016
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19 interaction with atom 1 cell 58
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with coordinates 7.500000E+00 0.000000E+00 0.000000E+00
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|
and distance 7.500000E+00
|
|
-0.00152 0.00000 0.00000
|
|
0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00016
|
|
Trace -0.00119
|
|
Transformation to local coordinates
|
|
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
|
|
-0.00152 0.00000 0.00000
|
|
0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00016
|
|
|
|
20 interaction with atom 1 cell 2
|
|
with coordinates -7.500000E+00 -3.750000E+00 -3.750000E+00
|
|
and distance 9.185587E+00
|
|
0.00033 0.00000 0.00000
|
|
0.00000 -0.00008 0.00003
|
|
0.00000 0.00003 -0.00008
|
|
Trace 0.00017
|
|
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
|
|
0.00021 0.00018 0.00000
|
|
0.00018 0.00008 0.00000
|
|
0.00000 0.00000 -0.00011
|
|
|
|
================================================================================
|
|
|
|
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 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 1.0 1.0 1.0 1.0
|
|
-0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -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 -1.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 -0.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.00000
|
|
Phonon energies in Hartree :
|
|
2.669060E-04 2.669060E-04 4.492037E-04
|
|
Phonon energies in meV :
|
|
- 7.262881E+00 7.262881E+00 1.222346E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 5.857909E+01 5.857909E+01 9.858882E+01
|
|
Phonon frequencies in Thz :
|
|
- 1.756157E+00 1.756157E+00 2.955619E+00
|
|
Phonon energies in Kelvin :
|
|
- 8.428214E+01 8.428214E+01 1.418471E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1592977741E-02
|
|
in units km/s: 3.48494
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1314171687E-02
|
|
in SI units K : 414.98210
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1592977741E-02
|
|
in units km/s: 3.48494
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1314171687E-02
|
|
in SI units K : 414.98210
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2680987311E-02
|
|
in units km/s: 5.86517
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2211755711E-02
|
|
in SI units K : 698.41639
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.00000
|
|
Phonon energies in Hartree :
|
|
5.150642E-04 5.150642E-04 8.615254E-04
|
|
Phonon energies in meV :
|
|
- 1.401561E+01 1.401561E+01 2.344330E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.130435E+02 1.130435E+02 1.890830E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.388960E+00 3.388960E+00 5.668565E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.626442E+02 1.626442E+02 2.720479E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.00000
|
|
Phonon energies in Hartree :
|
|
7.212812E-04 7.212812E-04 1.197739E-03
|
|
Phonon energies in meV :
|
|
- 1.962706E+01 1.962706E+01 3.259214E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.583029E+02 1.583029E+02 2.628733E+02
|
|
Phonon frequencies in Thz :
|
|
- 4.745803E+00 4.745803E+00 7.880744E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.277623E+02 2.277623E+02 3.782156E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.00000
|
|
Phonon energies in Hartree :
|
|
8.594887E-04 8.594887E-04 1.419291E-03
|
|
Phonon energies in meV :
|
|
- 2.338788E+01 2.338788E+01 3.862087E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.886360E+02 1.886360E+02 3.114983E+02
|
|
Phonon frequencies in Thz :
|
|
- 5.655164E+00 5.655164E+00 9.338486E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.714047E+02 2.714047E+02 4.481761E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
9.083244E-04 9.083244E-04 1.496830E-03
|
|
Phonon energies in meV :
|
|
- 2.471676E+01 2.471676E+01 4.073082E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.993542E+02 1.993542E+02 3.285162E+02
|
|
Phonon frequencies in Thz :
|
|
- 5.976487E+00 5.976487E+00 9.848668E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.868258E+02 2.868258E+02 4.726610E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.42900 0.42900 0.85800
|
|
Phonon energies in Hartree :
|
|
8.977137E-04 1.007948E-03 1.442033E-03
|
|
Phonon energies in meV :
|
|
- 2.442803E+01 2.742766E+01 3.923971E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.970254E+02 2.212190E+02 3.164896E+02
|
|
Phonon frequencies in Thz :
|
|
- 5.906672E+00 6.631980E+00 9.488120E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.834752E+02 3.182845E+02 4.553574E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.35800 0.35800 0.71600
|
|
Phonon energies in Hartree :
|
|
8.677860E-04 1.198711E-03 1.296961E-03
|
|
Phonon energies in meV :
|
|
- 2.361366E+01 3.261860E+01 3.529209E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.904570E+02 2.630868E+02 2.846500E+02
|
|
Phonon frequencies in Thz :
|
|
- 5.709758E+00 7.887142E+00 8.533591E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.740248E+02 3.785227E+02 4.095473E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.28600 0.28600 0.57200
|
|
Phonon energies in Hartree :
|
|
7.969172E-04 1.091854E-03 1.306441E-03
|
|
Phonon energies in meV :
|
|
- 2.168522E+01 2.971085E+01 3.555006E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.749031E+02 2.396342E+02 2.867306E+02
|
|
Phonon frequencies in Thz :
|
|
- 5.243463E+00 7.184052E+00 8.595967E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.516462E+02 3.447797E+02 4.125409E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.21500 0.21500 0.43000
|
|
Phonon energies in Hartree :
|
|
6.470408E-04 8.472491E-04 1.222060E-03
|
|
Phonon energies in meV :
|
|
- 1.760688E+01 2.305482E+01 3.325395E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.420090E+02 1.859497E+02 2.682112E+02
|
|
Phonon frequencies in Thz :
|
|
- 4.257324E+00 5.574632E+00 8.040771E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.043191E+02 2.675398E+02 3.858957E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.14300 0.14300 0.28600
|
|
Phonon energies in Hartree :
|
|
4.191103E-04 5.651454E-04 9.308220E-04
|
|
Phonon energies in meV :
|
|
- 1.140457E+01 1.537839E+01 2.532895E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 9.198407E+01 1.240351E+02 2.042918E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.757613E+00 3.718478E+00 6.124514E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.323444E+02 1.784586E+02 2.939300E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.07200 0.07200 0.14400
|
|
Phonon energies in Hartree :
|
|
1.874661E-04 2.786858E-04 5.007598E-04
|
|
Phonon energies in meV :
|
|
- 5.101212E+00 7.583426E+00 1.362637E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 4.114405E+01 6.116446E+01 1.099041E+02
|
|
Phonon frequencies in Thz :
|
|
- 1.233468E+00 1.833664E+00 3.294842E+00
|
|
Phonon energies in Kelvin :
|
|
- 5.919704E+01 8.800190E+01 1.581273E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1098820184E-02
|
|
in units km/s: 2.40388
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9065025439E-03
|
|
in SI units K : 286.25052
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1633498444E-02
|
|
in units km/s: 3.57359
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1347600378E-02
|
|
in SI units K : 425.53804
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2935170972E-02
|
|
in units km/s: 6.42125
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2421451655E-02
|
|
in SI units K : 764.63305
|
|
|
|
|
|
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 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 1.0 1.0 1.0 1.0
|
|
-0.0 -0.0 0.0 0.0 0.0 -0.0 -0.0 0.0 -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 -1.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 -0.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.02500 0.02500 0.02500
|
|
Phonon energies in Hartree :
|
|
4.517230E-05 4.517230E-05 1.116324E-04
|
|
Phonon energies in meV :
|
|
- 1.229201E+00 1.229201E+00 3.037672E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 9.914175E+00 9.914175E+00 2.450048E+01
|
|
Phonon frequencies in Thz :
|
|
- 2.972195E-01 2.972195E-01 7.345060E-01
|
|
Phonon energies in Kelvin :
|
|
- 1.426427E+01 1.426427E+01 3.525069E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1245239841E-02
|
|
in units km/s: 2.72420
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1027295548E-02
|
|
in SI units K : 324.39389
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1245239841E-02
|
|
in units km/s: 2.72420
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1027295548E-02
|
|
in SI units K : 324.39389
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.3077308775E-02
|
|
in units km/s: 6.73220
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2538712224E-02
|
|
in SI units K : 801.66096
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.05000 0.05000 0.05000
|
|
Phonon energies in Hartree :
|
|
9.084268E-05 9.084268E-05 2.229254E-04
|
|
Phonon energies in meV :
|
|
- 2.471955E+00 2.471955E+00 6.066108E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 1.993766E+01 1.993766E+01 4.892646E+01
|
|
Phonon frequencies in Thz :
|
|
- 5.977161E-01 5.977161E-01 1.466778E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.868582E+01 2.868582E+01 7.039418E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1252104907E-02
|
|
in units km/s: 2.73922
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1032959078E-02
|
|
in SI units K : 326.18229
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1252104907E-02
|
|
in units km/s: 2.73922
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1032959078E-02
|
|
in SI units K : 326.18229
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.3072629907E-02
|
|
in units km/s: 6.72197
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2534852261E-02
|
|
in SI units K : 800.44209
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.07500 0.07500 0.07500
|
|
Phonon energies in Hartree :
|
|
1.373826E-04 1.373826E-04 3.334959E-04
|
|
Phonon energies in meV :
|
|
- 3.738370E+00 3.738370E+00 9.074886E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 3.015199E+01 3.015199E+01 7.319390E+01
|
|
Phonon frequencies in Thz :
|
|
- 9.039339E-01 9.039339E-01 2.194298E+00
|
|
Phonon energies in Kelvin :
|
|
- 4.338193E+01 4.338193E+01 1.053096E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1262383053E-02
|
|
in units km/s: 2.76170
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1041438323E-02
|
|
in SI units K : 328.85982
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1262383053E-02
|
|
in units km/s: 2.76170
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1041438323E-02
|
|
in SI units K : 328.85982
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.3064432450E-02
|
|
in units km/s: 6.70403
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2528089539E-02
|
|
in SI units K : 798.30659
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.10000 0.10000 0.10000
|
|
Phonon energies in Hartree :
|
|
1.849382E-04 1.849382E-04 4.428816E-04
|
|
Phonon energies in meV :
|
|
- 5.032426E+00 5.032426E+00 1.205142E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 4.058925E+01 4.058925E+01 9.720127E+01
|
|
Phonon frequencies in Thz :
|
|
- 1.216835E+00 1.216835E+00 2.914021E+00
|
|
Phonon energies in Kelvin :
|
|
- 5.839881E+01 5.839881E+01 1.398508E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1274522466E-02
|
|
in units km/s: 2.78826
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1051453072E-02
|
|
in SI units K : 332.02223
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1274522466E-02
|
|
in units km/s: 2.78826
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1051453072E-02
|
|
in SI units K : 332.02223
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.3052167663E-02
|
|
in units km/s: 6.67720
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2517971358E-02
|
|
in SI units K : 795.11152
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.12500
|
|
Phonon energies in Hartree :
|
|
2.333786E-04 2.333786E-04 5.505172E-04
|
|
Phonon energies in meV :
|
|
- 6.350556E+00 6.350556E+00 1.498033E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 5.122069E+01 5.122069E+01 1.208246E+02
|
|
Phonon frequencies in Thz :
|
|
- 1.535558E+00 1.535558E+00 3.622229E+00
|
|
Phonon energies in Kelvin :
|
|
- 7.369506E+01 7.369506E+01 1.738394E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1286683919E-02
|
|
in units km/s: 2.81487
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1061486004E-02
|
|
in SI units K : 335.19037
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1286683919E-02
|
|
in units km/s: 2.81487
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1061486004E-02
|
|
in SI units K : 335.19037
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.3035160424E-02
|
|
in units km/s: 6.63999
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.2503940760E-02
|
|
in SI units K : 790.68102
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
4.678192E-04 4.678192E-04 1.036106E-03
|
|
Phonon energies in meV :
|
|
- 1.273001E+01 1.273001E+01 2.819388E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.026744E+02 1.026744E+02 2.273990E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.078102E+00 3.078102E+00 6.817251E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.477254E+02 1.477254E+02 3.271760E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
|
|
Phonon energies in Hartree :
|
|
6.210018E-04 6.210018E-04 1.361863E-03
|
|
Phonon energies in meV :
|
|
- 1.689832E+01 1.689832E+01 3.705818E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.362942E+02 1.362942E+02 2.988944E+02
|
|
Phonon frequencies in Thz :
|
|
- 4.085996E+00 4.085996E+00 8.960628E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.960966E+02 1.960966E+02 4.300418E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
6.652129E-04 6.652129E-04 1.472565E-03
|
|
Phonon energies in meV :
|
|
- 1.810136E+01 1.810136E+01 4.007054E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.459974E+02 1.459974E+02 3.231907E+02
|
|
Phonon frequencies in Thz :
|
|
- 4.376891E+00 4.376891E+00 9.689014E+00
|
|
Phonon energies in Kelvin :
|
|
- 2.100574E+02 2.100574E+02 4.649988E+02
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.053 and wall time 0.104 sec
|
|
|
|
anaddb : the run completed succesfully.
|