mirror of https://github.com/abinit/abinit.git
751 lines
29 KiB
Plaintext
751 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 4
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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0.00000000E+00 5.00000000E-01 5.00000000E-01
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5.00000000E-01 0.00000000E+00 5.00000000E-01
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5.00000000E-01 5.00000000E-01 0.00000000E+00
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qrefine 2 2 2
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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 0.051 and twall 0.059 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 16
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 2.50000000E-01 2.50000000E-01
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3) 2.50000000E-01 5.00000000E-01 2.50000000E-01
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4) 2.50000000E-01 2.50000000E-01 5.00000000E-01
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5) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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6) 2.50000000E-01 -1.11022302E-16 -2.50000000E-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) -1.11022302E-16 2.50000000E-01 -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) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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13) -1.11022302E-16 -2.50000000E-01 2.50000000E-01
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14) -2.50000000E-01 -1.11022302E-16 2.50000000E-01
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15) -2.50000000E-01 -5.00000000E-01 -2.50000000E-01
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16) -5.00000000E-01 -2.50000000E-01 -2.50000000E-01
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The interatomic forces have been obtained
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Homogeneous q point set in the B.Z.
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Grid q points : 128
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greater than 80, so only write 20 of them
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 2.50000000E-01 1.25000000E-01 1.25000000E-01
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3) 1.25000000E-01 2.50000000E-01 1.25000000E-01
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4) 1.25000000E-01 1.25000000E-01 2.50000000E-01
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5) 0.00000000E+00 2.50000000E-01 2.50000000E-01
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6) 2.50000000E-01 3.75000000E-01 3.75000000E-01
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7) 1.25000000E-01 5.00000000E-01 3.75000000E-01
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8) 1.25000000E-01 3.75000000E-01 5.00000000E-01
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9) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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10) 2.50000000E-01 6.25000000E-01 6.25000000E-01
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11) 1.25000000E-01 -2.50000000E-01 -3.75000000E-01
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12) 1.25000000E-01 -3.75000000E-01 -2.50000000E-01
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13) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
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14) 2.50000000E-01 -1.25000000E-01 -1.25000000E-01
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15) 1.25000000E-01 -5.55111512E-17 -1.25000000E-01
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16) 1.25000000E-01 -1.25000000E-01 -5.55111512E-17
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17) 2.50000000E-01 0.00000000E+00 2.50000000E-01
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18) 5.00000000E-01 1.25000000E-01 3.75000000E-01
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19) 3.75000000E-01 2.50000000E-01 3.75000000E-01
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20) 3.75000000E-01 1.25000000E-01 5.00000000E-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 = 56
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1 interaction with atom 1 cell 121
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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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0.02404 0.00000 0.00000
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0.00000 0.02404 0.00000
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0.00000 0.00000 0.02404
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Trace 0.07213
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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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0.02404 0.00000 0.00000
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0.00000 0.02404 0.00000
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0.00000 0.00000 0.02404
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2 interaction with atom 1 cell 44
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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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-0.00534 -0.00168 0.00000
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-0.00168 -0.00534 0.00000
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0.00000 0.00000 0.00437
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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3 interaction with atom 1 cell 56
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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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-0.00534 0.00000 -0.00168
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0.00000 0.00437 0.00000
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-0.00168 0.00000 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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4 interaction with atom 1 cell 60
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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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-0.00534 0.00000 0.00168
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0.00000 0.00437 0.00000
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0.00168 0.00000 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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5 interaction with atom 1 cell 61
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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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-0.00534 0.00168 0.00000
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0.00168 -0.00534 0.00000
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0.00000 0.00000 0.00437
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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6 interaction with atom 1 cell 100
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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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0.00437 0.00000 0.00000
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0.00000 -0.00534 -0.00168
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0.00000 -0.00168 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 0.00437 0.00000
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0.00000 0.00000 -0.00366
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7 interaction with atom 1 cell 104
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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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0.00437 0.00000 0.00000
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0.00000 -0.00534 0.00168
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0.00000 0.00168 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 0.00437 0.00000
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0.00000 0.00000 -0.00366
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8 interaction with atom 1 cell 106
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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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-0.00534 0.00168 0.00000
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0.00168 -0.00534 0.00000
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0.00000 0.00000 0.00437
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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9 interaction with atom 1 cell 118
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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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0.00437 0.00000 0.00000
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0.00000 -0.00534 0.00168
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0.00000 0.00168 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 0.00437 0.00000
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0.00000 0.00000 -0.00366
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10 interaction with atom 1 cell 119
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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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-0.00534 0.00000 0.00168
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0.00000 0.00437 0.00000
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0.00168 0.00000 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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11 interaction with atom 1 cell 122
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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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0.00437 0.00000 0.00000
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0.00000 -0.00534 -0.00168
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0.00000 -0.00168 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 0.00437 0.00000
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0.00000 0.00000 -0.00366
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12 interaction with atom 1 cell 123
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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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-0.00534 0.00000 -0.00168
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0.00000 0.00437 0.00000
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-0.00168 0.00000 -0.00534
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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13 interaction with atom 1 cell 124
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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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-0.00534 -0.00168 0.00000
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-0.00168 -0.00534 0.00000
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0.00000 0.00000 0.00437
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Trace -0.00632
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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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-0.00702 0.00000 0.00000
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0.00000 -0.00366 0.00000
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0.00000 0.00000 0.00437
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14 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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0.00146 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 -0.00144
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Trace -0.00142
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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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0.00146 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 -0.00144
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15 interaction with atom 1 cell 103
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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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-0.00144 0.00000 0.00000
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0.00000 0.00146 0.00000
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0.00000 0.00000 -0.00144
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Trace -0.00142
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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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0.00146 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 -0.00144
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16 interaction with atom 1 cell 117
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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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-0.00144 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 0.00146
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Trace -0.00142
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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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0.00146 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 -0.00144
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17 interaction with atom 1 cell 125
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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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-0.00144 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 0.00146
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Trace -0.00142
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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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0.00146 0.00000 0.00000
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0.00000 -0.00144 0.00000
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0.00000 0.00000 -0.00144
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18 interaction with atom 1 cell 138
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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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-0.00144 0.00000 0.00000
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0.00000 0.00146 0.00000
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0.00000 0.00000 -0.00144
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Trace -0.00142
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Transformation to local coordinates
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First local vector : 0.000000 1.000000 0.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
0.00146 0.00000 0.00000
|
|
0.00000 -0.00144 0.00000
|
|
0.00000 0.00000 -0.00144
|
|
|
|
19 interaction with atom 1 cell 175
|
|
with coordinates 7.600000E+00 0.000000E+00 0.000000E+00
|
|
and distance 7.600000E+00
|
|
0.00146 0.00000 0.00000
|
|
0.00000 -0.00144 0.00000
|
|
0.00000 0.00000 -0.00144
|
|
Trace -0.00142
|
|
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
|
|
0.00146 0.00000 0.00000
|
|
0.00000 -0.00144 0.00000
|
|
0.00000 0.00000 -0.00144
|
|
|
|
20 interaction with atom 1 cell 38
|
|
with coordinates -7.600000E+00 -3.800000E+00 -3.800000E+00
|
|
and distance 9.308061E+00
|
|
0.00093 0.00000 0.00000
|
|
0.00000 -0.00080 0.00072
|
|
0.00000 0.00072 -0.00080
|
|
Trace -0.00066
|
|
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
|
|
0.00060 0.00047 0.00000
|
|
0.00047 0.00026 0.00000
|
|
0.00000 0.00000 -0.00152
|
|
|
|
================================================================================
|
|
|
|
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 :
|
|
1.205590E-04 3.036315E-04 3.036315E-04
|
|
Phonon energies in meV :
|
|
- 3.280576E+00 8.262235E+00 8.262235E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 2.645963E+01 6.663942E+01 6.663942E+01
|
|
Phonon frequencies in Thz :
|
|
- 7.932399E-01 1.997800E+00 1.997800E+00
|
|
Phonon energies in Kelvin :
|
|
- 3.806946E+01 9.587914E+01 9.587914E+01
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.7291270692E-03
|
|
in units km/s: 1.59510
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.5935991796E-03
|
|
in SI units K : 187.44357
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1836329553E-02
|
|
in units km/s: 4.01732
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1494998283E-02
|
|
in SI units K : 472.08256
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1836329553E-02
|
|
in units km/s: 4.01732
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1494998283E-02
|
|
in SI units K : 472.08256
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.20000 0.20000 0.00000
|
|
Phonon energies in Hartree :
|
|
-1.932078E-04 3.374067E-04 3.374067E-04
|
|
Phonon energies in meV :
|
|
- -5.257453E+00 9.181304E+00 9.181304E+00
|
|
Phonon frequencies in cm-1 :
|
|
- -4.240422E+01 7.405221E+01 7.405221E+01
|
|
Phonon frequencies in Thz :
|
|
- -1.271246E+00 2.220030E+00 2.220030E+00
|
|
Phonon energies in Kelvin :
|
|
- -6.101013E+01 1.065445E+02 1.065445E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.00000
|
|
Phonon energies in Hartree :
|
|
3.847404E-04 3.847404E-04 8.223009E-04
|
|
Phonon energies in meV :
|
|
- 1.046932E+01 1.046932E+01 2.237595E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.444076E+01 8.444076E+01 1.804742E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.531470E+00 2.531470E+00 5.410480E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.214913E+02 1.214913E+02 2.596618E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.00000
|
|
Phonon energies in Hartree :
|
|
4.414850E-04 4.414850E-04 1.313956E-03
|
|
Phonon energies in meV :
|
|
- 1.201342E+01 1.201342E+01 3.575456E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 9.689476E+01 9.689476E+01 2.883800E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.904832E+00 2.904832E+00 8.645416E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.394098E+02 1.394098E+02 4.149140E+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 :
|
|
4.238032E-04 4.881808E-04 1.365213E-03
|
|
Phonon energies in meV :
|
|
- 1.153227E+01 1.328407E+01 3.714932E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 9.301406E+01 1.071433E+02 2.996295E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.788491E+00 3.212075E+00 8.982667E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.338263E+02 1.541551E+02 4.310995E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.35800 0.35800 0.71600
|
|
Phonon energies in Hartree :
|
|
4.867107E-04 5.616880E-04 1.217894E-03
|
|
Phonon energies in meV :
|
|
- 1.324407E+01 1.528431E+01 3.314058E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.068206E+02 1.232763E+02 2.672969E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.202402E+00 3.695729E+00 8.013358E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.536909E+02 1.773668E+02 3.845801E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.28600 0.28600 0.57200
|
|
Phonon energies in Hartree :
|
|
5.312970E-04 6.456200E-04 1.010612E-03
|
|
Phonon energies in meV :
|
|
- 1.445733E+01 1.756821E+01 2.750016E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.166062E+02 1.416972E+02 2.218038E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.495766E+00 4.247975E+00 6.649510E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.677701E+02 2.038704E+02 3.191258E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.21500 0.21500 0.43000
|
|
Phonon energies in Hartree :
|
|
5.081795E-04 6.275570E-04 7.169680E-04
|
|
Phonon energies in meV :
|
|
- 1.382827E+01 1.707670E+01 1.950969E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.115325E+02 1.377329E+02 1.573563E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.343661E+00 4.129127E+00 4.717423E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.604702E+02 1.981666E+02 2.264003E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.14300 0.14300 0.28600
|
|
Phonon energies in Hartree :
|
|
3.933528E-04 4.515691E-04 4.831841E-04
|
|
Phonon energies in meV :
|
|
- 1.070367E+01 1.228782E+01 1.314811E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 8.633095E+01 9.910796E+01 1.060466E+02
|
|
Phonon frequencies in Thz :
|
|
- 2.588137E+00 2.971182E+00 3.179199E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.242108E+02 1.425941E+02 1.525773E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.07200 0.07200 0.14400
|
|
Phonon energies in Hartree :
|
|
2.326749E-04 3.170878E-04 3.372542E-04
|
|
Phonon energies in meV :
|
|
- 6.331405E+00 8.628399E+00 9.177154E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 5.106623E+01 6.959274E+01 7.401875E+01
|
|
Phonon frequencies in Thz :
|
|
- 1.530927E+00 2.086338E+00 2.219026E+00
|
|
Phonon energies in Kelvin :
|
|
- 7.347282E+01 1.001283E+02 1.064963E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1381992487E-02
|
|
in units km/s: 3.02337
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1125111988E-02
|
|
in SI units K : 355.28184
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1883370704E-02
|
|
in units km/s: 4.12023
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1533295569E-02
|
|
in SI units K : 484.17587
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2003150764E-02
|
|
in units km/s: 4.38228
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1630811281E-02
|
|
in SI units K : 514.96886
|
|
|
|
|
|
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 :
|
|
3.047695E-04 3.047695E-04 3.606299E-04
|
|
Phonon energies in meV :
|
|
- 8.293199E+00 8.293199E+00 9.813237E+00
|
|
Phonon frequencies in cm-1 :
|
|
- 6.688916E+01 6.688916E+01 7.914910E+01
|
|
Phonon frequencies in Thz :
|
|
- 2.005287E+00 2.005287E+00 2.372830E+00
|
|
Phonon energies in Kelvin :
|
|
- 9.623847E+01 9.623847E+01 1.138778E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1702685846E-02
|
|
in units km/s: 3.72495
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1386195855E-02
|
|
in SI units K : 437.72551
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1702685846E-02
|
|
in units km/s: 3.72495
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1386195855E-02
|
|
in SI units K : 437.72551
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2014766670E-02
|
|
in units km/s: 4.40769
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1640268059E-02
|
|
in SI units K : 517.95507
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
4.944388E-04 4.947345E-04 4.947345E-04
|
|
Phonon energies in meV :
|
|
- 1.345436E+01 1.346241E+01 1.346241E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.085168E+02 1.085817E+02 1.085817E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.253251E+00 3.255196E+00 3.255196E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.561312E+02 1.562246E+02 1.562246E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
|
|
Phonon energies in Hartree :
|
|
4.809031E-04 4.809031E-04 1.006750E-03
|
|
Phonon energies in meV :
|
|
- 1.308604E+01 1.308604E+01 2.739505E+01
|
|
Phonon frequencies in cm-1 :
|
|
- 1.055460E+02 1.055460E+02 2.209560E+02
|
|
Phonon frequencies in Thz :
|
|
- 3.164191E+00 3.164191E+00 6.624094E+00
|
|
Phonon energies in Kelvin :
|
|
- 1.518570E+02 1.518570E+02 3.179060E+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 0.084 and wall time 0.093 sec
|
|
|
|
anaddb : the run completed succesfully.
|