mirror of https://github.com/abinit/abinit.git
1096 lines
63 KiB
Plaintext
1096 lines
63 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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thmflag 1
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Miscellaneous information :
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asr 1
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Interatomic Force Constants Inputs :
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dipdip 0
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dipqua 1
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quadqu 1
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ifcana 1
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ifcout 20
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natifc 1
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atifc 1
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Description of grid 1 :
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brav 2
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ngqpt 8 8 8
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nqshft 1
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q1shft
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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Thermal information :
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nchan 800
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nwchan 10
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dostol 2.50000000E-01
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thmtol 2.00000000E-01
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ntemper 10
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temperinc 1.00000000E+02
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tempermin 1.00000000E+02
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Description of grid 2 (Fourier interp. or BZ sampling):
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ng2qpt 24 24 24
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ngrids 6
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q2shft 5.00000000E-01 5.00000000E-01 5.00000000E-01
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First list of wavevector (reduced coord.) :
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nph1l 4
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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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5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00
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5.00000000E-01 5.00000000E-01 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 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
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R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
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R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
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Unit cell volume ucvol= 2.6374446E+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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2) 0.2500000 0.2500000 0.2500000 no
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DDB file with 11 blocks has been read.
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 8.000000 0.000000
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1 2 0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 0.000000 0.000000
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2 2 8.000000 0.000000
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2 3 0.000000 0.000000
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3 1 0.000000 0.000000
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3 2 0.000000 0.000000
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3 3 8.000000 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 0.000000E+00 0.000000E+00 0.000000E+00
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1 2 0.000000E+00 0.000000E+00 0.000000E+00
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1 3 0.000000E+00 0.000000E+00 0.000000E+00
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2 1 0.000000E+00 0.000000E+00 0.000000E+00
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2 2 0.000000E+00 0.000000E+00 0.000000E+00
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2 3 0.000000E+00 0.000000E+00 0.000000E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.033 and twall 0.051 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 256
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greater than 80, so only write 20 of them
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1) 1.25000000E-01 1.25000000E-01 1.25000000E-01
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2) 1.25000000E-01 2.50000000E-01 2.50000000E-01
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3) 1.25000000E-01 3.75000000E-01 3.75000000E-01
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4) 1.25000000E-01 5.00000000E-01 5.00000000E-01
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5) 1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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6) 1.25000000E-01 -2.50000000E-01 -2.50000000E-01
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7) 1.25000000E-01 -1.25000000E-01 -1.25000000E-01
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8) 1.25000000E-01 -5.55111512E-17 -5.55111512E-17
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9) 2.50000000E-01 1.25000000E-01 2.50000000E-01
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10) 2.50000000E-01 2.50000000E-01 3.75000000E-01
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11) 2.50000000E-01 3.75000000E-01 5.00000000E-01
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12) 2.50000000E-01 5.00000000E-01 6.25000000E-01
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13) 2.50000000E-01 -3.75000000E-01 -2.50000000E-01
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14) 2.50000000E-01 -2.50000000E-01 -1.25000000E-01
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15) 2.50000000E-01 -1.25000000E-01 -5.55111512E-17
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16) 2.50000000E-01 -5.55111512E-17 1.25000000E-01
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17) 3.75000000E-01 1.25000000E-01 3.75000000E-01
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18) 3.75000000E-01 2.50000000E-01 5.00000000E-01
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19) 3.75000000E-01 3.75000000E-01 6.25000000E-01
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20) 3.75000000E-01 -2.50000000E-01 -1.11022302E-16
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The interatomic forces have been obtained
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Analysis of interatomic force constants
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column 1 is related to the displacement
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of the generic atom along x,
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column 2 is related to the displacement
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of the generic atom along y,
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column 3 is related to the displacement
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of the generic atom along z,
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generic atom number 1
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with cartesian coordinates 0.00000000E+00 0.00000000E+00 0.00000000E+00
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Third atom defining local coordinates :
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ib = 2 irpt = 124
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1 interaction with atom 1 cell 207
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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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0.13904 0.00000 0.00000
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0.00000 0.13904 0.00000
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0.00000 0.00000 0.13904
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Trace 0.41713
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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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0.13904 0.00000 0.00000
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0.00000 0.13904 0.00000
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0.00000 0.00000 0.13904
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2 interaction with atom 2 cell 111
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with coordinates -2.545000E+00 -2.545000E+00 2.545000E+00
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and distance 4.408069E+00
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-0.03385 -0.02348 0.02348
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-0.02348 -0.03385 0.02348
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0.02348 0.02348 -0.03385
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Trace -0.10154
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Transformation to local coordinates
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First local vector : -0.577350 -0.577350 0.577350
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Second local vector : 0.816497 -0.408248 0.408248
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Third local vector : 0.000000 0.707107 0.707107
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-0.08081 0.00000 0.00000
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0.00000 -0.01037 0.00000
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0.00000 0.00000 -0.01037
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3 interaction with atom 2 cell 124
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with coordinates -2.545000E+00 2.545000E+00 -2.545000E+00
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and distance 4.408069E+00
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-0.03385 0.02348 -0.02348
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0.02348 -0.03385 0.02348
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-0.02348 0.02348 -0.03385
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Trace -0.10154
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Transformation to local coordinates
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First local vector : -0.577350 0.577350 -0.577350
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Second local vector : 0.816497 0.408248 -0.408248
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Third local vector : 0.000000 -0.707107 -0.707107
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-0.08081 0.00000 0.00000
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0.00000 -0.01037 0.00000
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0.00000 0.00000 -0.01037
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4 interaction with atom 2 cell 186
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with coordinates 2.545000E+00 -2.545000E+00 -2.545000E+00
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and distance 4.408069E+00
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-0.03385 0.02348 0.02348
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0.02348 -0.03385 -0.02348
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0.02348 -0.02348 -0.03385
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Trace -0.10154
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Transformation to local coordinates
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First local vector : 0.577350 -0.577350 -0.577350
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Second local vector : 0.816497 0.408248 0.408248
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Third local vector : 0.000000 -0.707107 0.707107
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-0.08081 0.00000 0.00000
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0.00000 -0.01037 0.00000
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0.00000 0.00000 -0.01037
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5 interaction with atom 2 cell 207
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with coordinates 2.545000E+00 2.545000E+00 2.545000E+00
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and distance 4.408069E+00
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-0.03385 -0.02348 -0.02348
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-0.02348 -0.03385 -0.02348
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-0.02348 -0.02348 -0.03385
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Trace -0.10154
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Transformation to local coordinates
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First local vector : 0.577350 0.577350 0.577350
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Second local vector : 0.816497 -0.408248 -0.408248
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Third local vector : 0.000000 0.707107 -0.707107
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-0.08081 0.00000 0.00000
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0.00000 -0.01037 0.00000
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0.00000 0.00000 -0.01037
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6 interaction with atom 1 cell 111
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with coordinates -5.090000E+00 -5.090000E+00 0.000000E+00
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and distance 7.198347E+00
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-0.00182 -0.00178 -0.00111
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-0.00178 -0.00182 -0.00111
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0.00111 0.00111 0.00433
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Trace 0.00069
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Transformation to local coordinates
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First local vector : -0.707107 -0.707107 0.000000
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Second local vector : -0.000000 0.000000 1.000000
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Third local vector : -0.707107 0.707107 -0.000000
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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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7 interaction with atom 1 cell 124
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with coordinates -5.090000E+00 0.000000E+00 -5.090000E+00
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and distance 7.198347E+00
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-0.00182 -0.00111 -0.00178
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0.00111 0.00433 0.00111
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-0.00178 -0.00111 -0.00182
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Trace 0.00069
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Transformation to local coordinates
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First local vector : -0.707107 0.000000 -0.707107
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Second local vector : 0.000000 1.000000 -0.000000
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Third local vector : 0.707107 -0.000000 -0.707107
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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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8 interaction with atom 1 cell 128
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with coordinates -5.090000E+00 0.000000E+00 5.090000E+00
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and distance 7.198347E+00
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-0.00182 0.00111 0.00178
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-0.00111 0.00433 0.00111
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0.00178 -0.00111 -0.00182
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Trace 0.00069
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Transformation to local coordinates
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First local vector : -0.707107 0.000000 0.707107
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Second local vector : 0.000000 -1.000000 0.000000
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Third local vector : 0.707107 0.000000 0.707107
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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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9 interaction with atom 1 cell 129
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with coordinates -5.090000E+00 5.090000E+00 0.000000E+00
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and distance 7.198347E+00
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-0.00182 0.00178 0.00111
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0.00178 -0.00182 -0.00111
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-0.00111 0.00111 0.00433
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Trace 0.00069
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Transformation to local coordinates
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First local vector : -0.707107 0.707107 0.000000
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Second local vector : -0.000000 -0.000000 -1.000000
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Third local vector : -0.707107 -0.707107 0.000000
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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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10 interaction with atom 1 cell 186
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with coordinates 0.000000E+00 -5.090000E+00 -5.090000E+00
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and distance 7.198347E+00
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0.00433 0.00111 0.00111
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-0.00111 -0.00182 -0.00178
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-0.00111 -0.00178 -0.00182
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Trace 0.00069
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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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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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11 interaction with atom 1 cell 190
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with coordinates 0.000000E+00 -5.090000E+00 5.090000E+00
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and distance 7.198347E+00
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0.00433 -0.00111 0.00111
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0.00111 -0.00182 0.00178
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-0.00111 0.00178 -0.00182
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Trace 0.00069
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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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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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12 interaction with atom 1 cell 192
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with coordinates 5.090000E+00 -5.090000E+00 0.000000E+00
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and distance 7.198347E+00
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-0.00182 0.00178 -0.00111
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0.00178 -0.00182 0.00111
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0.00111 -0.00111 0.00433
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Trace 0.00069
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Transformation to local coordinates
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First local vector : 0.707107 -0.707107 0.000000
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Second local vector : 0.000000 0.000000 -1.000000
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Third local vector : 0.707107 0.707107 0.000000
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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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13 interaction with atom 1 cell 204
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with coordinates 0.000000E+00 5.090000E+00 -5.090000E+00
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and distance 7.198347E+00
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0.00433 0.00111 -0.00111
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-0.00111 -0.00182 0.00178
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0.00111 0.00178 -0.00182
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Trace 0.00069
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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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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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|
14 interaction with atom 1 cell 205
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with coordinates 5.090000E+00 0.000000E+00 -5.090000E+00
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and distance 7.198347E+00
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-0.00182 -0.00111 0.00178
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0.00111 0.00433 -0.00111
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0.00178 0.00111 -0.00182
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Trace 0.00069
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|
Transformation to local coordinates
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|
First local vector : 0.707107 0.000000 -0.707107
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Second local vector : -0.000000 -1.000000 -0.000000
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Third local vector : -0.707107 0.000000 -0.707107
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|
-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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15 interaction with atom 1 cell 208
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with coordinates 0.000000E+00 5.090000E+00 5.090000E+00
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and distance 7.198347E+00
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0.00433 -0.00111 -0.00111
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|
0.00111 -0.00182 -0.00178
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|
0.00111 -0.00178 -0.00182
|
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Trace 0.00069
|
|
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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-0.00360 0.00157 0.00000
|
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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16 interaction with atom 1 cell 209
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with coordinates 5.090000E+00 0.000000E+00 5.090000E+00
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and distance 7.198347E+00
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-0.00182 0.00111 -0.00178
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-0.00111 0.00433 -0.00111
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-0.00178 0.00111 -0.00182
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Trace 0.00069
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Transformation to local coordinates
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First local vector : 0.707107 0.000000 0.707107
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Second local vector : -0.000000 1.000000 0.000000
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Third local vector : -0.707107 -0.000000 0.707107
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-0.00360 0.00157 0.00000
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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17 interaction with atom 1 cell 210
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with coordinates 5.090000E+00 5.090000E+00 0.000000E+00
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and distance 7.198347E+00
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-0.00182 -0.00178 0.00111
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-0.00178 -0.00182 0.00111
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-0.00111 -0.00111 0.00433
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Trace 0.00069
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|
Transformation to local coordinates
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|
First local vector : 0.707107 0.707107 0.000000
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Second local vector : 0.000000 -0.000000 1.000000
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Third local vector : 0.707107 -0.707107 -0.000000
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|
-0.00360 0.00157 0.00000
|
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-0.00157 0.00433 0.00000
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0.00000 0.00000 -0.00005
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18 interaction with atom 2 cell 105
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with coordinates -7.635000E+00 -2.545000E+00 -2.545000E+00
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and distance 8.440810E+00
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0.00006 0.00029 0.00029
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0.00029 0.00032 -0.00035
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0.00029 -0.00035 0.00032
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Trace 0.00071
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Transformation to local coordinates
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|
First local vector : -0.904534 -0.301511 -0.301511
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|
Second local vector : 0.426401 -0.639602 -0.639602
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Third local vector : -0.000000 -0.707107 0.707107
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0.00037 0.00023 0.00000
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0.00023 -0.00033 0.00000
|
|
0.00000 0.00000 0.00067
|
|
|
|
19 interaction with atom 2 cell 106
|
|
with coordinates -2.545000E+00 -7.635000E+00 -2.545000E+00
|
|
and distance 8.440810E+00
|
|
0.00032 0.00029 -0.00035
|
|
0.00029 0.00006 0.00029
|
|
-0.00035 0.00029 0.00032
|
|
Trace 0.00071
|
|
Transformation to local coordinates
|
|
First local vector : -0.301511 -0.904534 -0.301511
|
|
Second local vector : -0.639602 0.426401 -0.639602
|
|
Third local vector : 0.707107 0.000000 -0.707107
|
|
0.00037 0.00023 0.00000
|
|
0.00023 -0.00033 0.00000
|
|
0.00000 0.00000 0.00067
|
|
|
|
20 interaction with atom 2 cell 107
|
|
with coordinates -2.545000E+00 -2.545000E+00 -7.635000E+00
|
|
and distance 8.440810E+00
|
|
0.00032 -0.00035 0.00029
|
|
-0.00035 0.00032 0.00029
|
|
0.00029 0.00029 0.00006
|
|
Trace 0.00071
|
|
Transformation to local coordinates
|
|
First local vector : -0.301511 -0.301511 -0.904534
|
|
Second local vector : -0.639602 -0.639602 0.426401
|
|
Third local vector : -0.707107 0.707107 0.000000
|
|
0.00037 0.00023 0.00000
|
|
0.00023 -0.00033 0.00000
|
|
0.00000 0.00000 0.00067
|
|
|
|
================================================================================
|
|
|
|
Calculation of phonon density of states,
|
|
thermodynamical properties,
|
|
and Debye-Waller factors.
|
|
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 32
|
|
1) 2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
2) 2.50000000E-01 5.00000000E-01 5.00000000E-01
|
|
3) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
4) 2.50000000E-01 -5.55111512E-17 -5.55111512E-17
|
|
5) 5.00000000E-01 2.50000000E-01 5.00000000E-01
|
|
6) 5.00000000E-01 -5.55111512E-17 2.50000000E-01
|
|
7) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
8) -2.50000000E-01 -5.55111512E-17 -5.00000000E-01
|
|
9) -5.55111512E-17 2.50000000E-01 -5.55111512E-17
|
|
10) -5.55111512E-17 5.00000000E-01 2.50000000E-01
|
|
11) -5.55111512E-17 -2.50000000E-01 -5.00000000E-01
|
|
12) -5.55111512E-17 -5.55111512E-17 -2.50000000E-01
|
|
13) 5.00000000E-01 5.00000000E-01 2.50000000E-01
|
|
14) 5.00000000E-01 2.50000000E-01 -5.55111512E-17
|
|
15) 2.50000000E-01 5.00000000E-01 -5.55111512E-17
|
|
16) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
|
|
17) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
18) -2.50000000E-01 -5.00000000E-01 -5.55111512E-17
|
|
19) -5.00000000E-01 -2.50000000E-01 -5.55111512E-17
|
|
20) -5.00000000E-01 -5.00000000E-01 -2.50000000E-01
|
|
21) -5.55111512E-17 -5.55111512E-17 2.50000000E-01
|
|
22) -5.55111512E-17 2.50000000E-01 5.00000000E-01
|
|
23) -5.55111512E-17 -5.00000000E-01 -2.50000000E-01
|
|
24) -5.55111512E-17 -2.50000000E-01 -5.55111512E-17
|
|
25) 2.50000000E-01 -5.55111512E-17 5.00000000E-01
|
|
26) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
|
|
27) -5.00000000E-01 -5.55111512E-17 -2.50000000E-01
|
|
28) -5.00000000E-01 -2.50000000E-01 -5.00000000E-01
|
|
29) -2.50000000E-01 -5.55111512E-17 -5.55111512E-17
|
|
30) -2.50000000E-01 2.50000000E-01 2.50000000E-01
|
|
31) -2.50000000E-01 -5.00000000E-01 -5.00000000E-01
|
|
32) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 2 .
|
|
gij with channel width= 10 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 10 4 4 4 0.00000
|
|
gij with channel width= 9 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 9 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
9 1 1.000E+02 3.0473E-03 3.0473E-03 3.0473E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 1.000E+02 3.0473E-03 3.0473E-03 3.0473E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 2.000E+02 4.5695E-03 4.5695E-03 4.5695E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 2.000E+02 4.5695E-03 4.5695E-03 4.5695E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 3.000E+02 6.3318E-03 6.3318E-03 6.3318E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 3.000E+02 6.3318E-03 6.3318E-03 6.3318E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 4.000E+02 8.1821E-03 8.1821E-03 8.1821E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 4.000E+02 8.1821E-03 8.1821E-03 8.1821E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 5.000E+02 1.0073E-02 1.0073E-02 1.0073E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 5.000E+02 1.0073E-02 1.0073E-02 1.0073E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 6.000E+02 1.1985E-02 1.1985E-02 1.1985E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 6.000E+02 1.1985E-02 1.1985E-02 1.1985E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 7.000E+02 1.3910E-02 1.3910E-02 1.3910E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 7.000E+02 1.3910E-02 1.3910E-02 1.3910E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 8.000E+02 1.5842E-02 1.5842E-02 1.5842E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 8.000E+02 1.5842E-02 1.5842E-02 1.5842E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 9.000E+02 1.7781E-02 1.7781E-02 1.7781E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 9.000E+02 1.7781E-02 1.7781E-02 1.7781E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 1 1.000E+03 1.9723E-02 1.9723E-02 1.9723E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
9 2 1.000E+03 1.9723E-02 1.9723E-02 1.9723E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
9 1 1.000E+02 7.3972E+00 7.3972E+00 7.3972E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 1.000E+02 7.3972E+00 7.3972E+00 7.3972E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 2.000E+02 8.8220E+00 8.8220E+00 8.8220E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 2.000E+02 8.8220E+00 8.8220E+00 8.8220E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 3.000E+02 1.0964E+01 1.0964E+01 1.0964E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 3.000E+02 1.0964E+01 1.0964E+01 1.0964E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 4.000E+02 1.3449E+01 1.3449E+01 1.3449E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 4.000E+02 1.3449E+01 1.3449E+01 1.3449E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 5.000E+02 1.6106E+01 1.6106E+01 1.6106E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 5.000E+02 1.6106E+01 1.6106E+01 1.6106E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 6.000E+02 1.8858E+01 1.8858E+01 1.8858E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 6.000E+02 1.8858E+01 1.8858E+01 1.8858E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 7.000E+02 2.1666E+01 2.1666E+01 2.1666E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 7.000E+02 2.1666E+01 2.1666E+01 2.1666E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 8.000E+02 2.4511E+01 2.4511E+01 2.4511E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 8.000E+02 2.4511E+01 2.4511E+01 2.4511E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 9.000E+02 2.7381E+01 2.7381E+01 2.7381E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 9.000E+02 2.7381E+01 2.7381E+01 2.7381E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 1 1.000E+03 3.0269E+01 3.0269E+01 3.0269E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
9 2 1.000E+03 3.0269E+01 3.0269E+01 3.0269E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 8 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 8 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
8 1 1.000E+02 2.9553E-03 2.9553E-03 2.9553E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 1.000E+02 2.9553E-03 2.9553E-03 2.9553E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 2.000E+02 4.3864E-03 4.3864E-03 4.3864E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 2.000E+02 4.3864E-03 4.3864E-03 4.3864E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 3.000E+02 6.0572E-03 6.0572E-03 6.0572E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 3.000E+02 6.0572E-03 6.0572E-03 6.0572E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 4.000E+02 7.8159E-03 7.8159E-03 7.8159E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 4.000E+02 7.8159E-03 7.8159E-03 7.8159E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 5.000E+02 9.6149E-03 9.6149E-03 9.6149E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 5.000E+02 9.6149E-03 9.6149E-03 9.6149E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 6.000E+02 1.1435E-02 1.1435E-02 1.1435E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 6.000E+02 1.1435E-02 1.1435E-02 1.1435E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 7.000E+02 1.3269E-02 1.3269E-02 1.3269E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 7.000E+02 1.3269E-02 1.3269E-02 1.3269E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 8.000E+02 1.5110E-02 1.5110E-02 1.5110E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 8.000E+02 1.5110E-02 1.5110E-02 1.5110E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 9.000E+02 1.6957E-02 1.6957E-02 1.6957E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 9.000E+02 1.6957E-02 1.6957E-02 1.6957E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 1 1.000E+03 1.8807E-02 1.8807E-02 1.8807E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
8 2 1.000E+03 1.8807E-02 1.8807E-02 1.8807E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
8 1 1.000E+02 7.4019E+00 7.4019E+00 7.4019E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 1.000E+02 7.4019E+00 7.4019E+00 7.4019E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 2.000E+02 8.8243E+00 8.8243E+00 8.8243E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 2.000E+02 8.8243E+00 8.8243E+00 8.8243E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 3.000E+02 1.0965E+01 1.0965E+01 1.0965E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 3.000E+02 1.0965E+01 1.0965E+01 1.0965E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 4.000E+02 1.3451E+01 1.3451E+01 1.3451E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 4.000E+02 1.3451E+01 1.3451E+01 1.3451E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 5.000E+02 1.6107E+01 1.6107E+01 1.6107E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 5.000E+02 1.6107E+01 1.6107E+01 1.6107E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 6.000E+02 1.8859E+01 1.8859E+01 1.8859E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 6.000E+02 1.8859E+01 1.8859E+01 1.8859E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 7.000E+02 2.1667E+01 2.1667E+01 2.1667E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 7.000E+02 2.1667E+01 2.1667E+01 2.1667E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 8.000E+02 2.4512E+01 2.4512E+01 2.4512E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 8.000E+02 2.4512E+01 2.4512E+01 2.4512E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 9.000E+02 2.7382E+01 2.7382E+01 2.7382E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 9.000E+02 2.7382E+01 2.7382E+01 2.7382E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 1 1.000E+03 3.0269E+01 3.0269E+01 3.0269E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
8 2 1.000E+03 3.0269E+01 3.0269E+01 3.0269E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 7 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 7 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
7 1 1.000E+02 3.0567E-03 3.0567E-03 3.0567E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 1.000E+02 3.0567E-03 3.0567E-03 3.0567E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 2.000E+02 4.5881E-03 4.5881E-03 4.5881E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 2.000E+02 4.5881E-03 4.5881E-03 4.5881E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 3.000E+02 6.3596E-03 6.3596E-03 6.3596E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 3.000E+02 6.3596E-03 6.3596E-03 6.3596E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 4.000E+02 8.2190E-03 8.2190E-03 8.2190E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 4.000E+02 8.2190E-03 8.2190E-03 8.2190E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 5.000E+02 1.0119E-02 1.0119E-02 1.0119E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 5.000E+02 1.0119E-02 1.0119E-02 1.0119E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 6.000E+02 1.2040E-02 1.2040E-02 1.2040E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 6.000E+02 1.2040E-02 1.2040E-02 1.2040E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 7.000E+02 1.3974E-02 1.3974E-02 1.3974E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 7.000E+02 1.3974E-02 1.3974E-02 1.3974E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 8.000E+02 1.5916E-02 1.5916E-02 1.5916E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 8.000E+02 1.5916E-02 1.5916E-02 1.5916E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 9.000E+02 1.7864E-02 1.7864E-02 1.7864E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 9.000E+02 1.7864E-02 1.7864E-02 1.7864E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 1 1.000E+03 1.9815E-02 1.9815E-02 1.9815E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
7 2 1.000E+03 1.9815E-02 1.9815E-02 1.9815E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
7 1 1.000E+02 7.3890E+00 7.3890E+00 7.3890E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 1.000E+02 7.3890E+00 7.3890E+00 7.3890E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 2.000E+02 8.8132E+00 8.8132E+00 8.8132E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 2.000E+02 8.8132E+00 8.8132E+00 8.8132E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 3.000E+02 1.0956E+01 1.0956E+01 1.0956E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 3.000E+02 1.0956E+01 1.0956E+01 1.0956E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 4.000E+02 1.3443E+01 1.3443E+01 1.3443E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 4.000E+02 1.3443E+01 1.3443E+01 1.3443E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 5.000E+02 1.6101E+01 1.6101E+01 1.6101E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 5.000E+02 1.6101E+01 1.6101E+01 1.6101E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 6.000E+02 1.8853E+01 1.8853E+01 1.8853E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 6.000E+02 1.8853E+01 1.8853E+01 1.8853E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 7.000E+02 2.1662E+01 2.1662E+01 2.1662E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 7.000E+02 2.1662E+01 2.1662E+01 2.1662E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 8.000E+02 2.4508E+01 2.4508E+01 2.4508E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 8.000E+02 2.4508E+01 2.4508E+01 2.4508E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 9.000E+02 2.7378E+01 2.7378E+01 2.7378E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 9.000E+02 2.7378E+01 2.7378E+01 2.7378E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 1 1.000E+03 3.0266E+01 3.0266E+01 3.0266E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
7 2 1.000E+03 3.0266E+01 3.0266E+01 3.0266E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 6 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 6 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
6 1 1.000E+02 2.9685E-03 2.9685E-03 2.9685E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 1.000E+02 2.9685E-03 2.9685E-03 2.9685E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 2.000E+02 4.4113E-03 4.4113E-03 4.4113E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 2.000E+02 4.4113E-03 4.4113E-03 4.4113E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 3.000E+02 6.0943E-03 6.0943E-03 6.0943E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 3.000E+02 6.0943E-03 6.0943E-03 6.0943E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 4.000E+02 7.8653E-03 7.8653E-03 7.8653E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 4.000E+02 7.8653E-03 7.8653E-03 7.8653E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 5.000E+02 9.6767E-03 9.6767E-03 9.6767E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 5.000E+02 9.6767E-03 9.6767E-03 9.6767E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 6.000E+02 1.1510E-02 1.1510E-02 1.1510E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 6.000E+02 1.1510E-02 1.1510E-02 1.1510E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 7.000E+02 1.3355E-02 1.3355E-02 1.3355E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 7.000E+02 1.3355E-02 1.3355E-02 1.3355E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 8.000E+02 1.5209E-02 1.5209E-02 1.5209E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 8.000E+02 1.5209E-02 1.5209E-02 1.5209E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 9.000E+02 1.7068E-02 1.7068E-02 1.7068E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 9.000E+02 1.7068E-02 1.7068E-02 1.7068E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 1 1.000E+03 1.8931E-02 1.8931E-02 1.8931E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
6 2 1.000E+03 1.8931E-02 1.8931E-02 1.8931E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
6 1 1.000E+02 7.3891E+00 7.3891E+00 7.3891E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 1.000E+02 7.3891E+00 7.3891E+00 7.3891E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 2.000E+02 8.8146E+00 8.8146E+00 8.8146E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 2.000E+02 8.8146E+00 8.8146E+00 8.8146E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 3.000E+02 1.0958E+01 1.0958E+01 1.0958E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 3.000E+02 1.0958E+01 1.0958E+01 1.0958E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 4.000E+02 1.3445E+01 1.3445E+01 1.3445E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 4.000E+02 1.3445E+01 1.3445E+01 1.3445E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 5.000E+02 1.6103E+01 1.6103E+01 1.6103E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 5.000E+02 1.6103E+01 1.6103E+01 1.6103E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 6.000E+02 1.8855E+01 1.8855E+01 1.8855E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 6.000E+02 1.8855E+01 1.8855E+01 1.8855E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 7.000E+02 2.1663E+01 2.1663E+01 2.1663E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 7.000E+02 2.1663E+01 2.1663E+01 2.1663E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 8.000E+02 2.4509E+01 2.4509E+01 2.4509E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 8.000E+02 2.4509E+01 2.4509E+01 2.4509E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 9.000E+02 2.7379E+01 2.7379E+01 2.7379E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 9.000E+02 2.7379E+01 2.7379E+01 2.7379E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 1 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
6 2 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 5 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 5 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
5 1 1.000E+02 3.0073E-03 3.0073E-03 3.0073E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 1.000E+02 3.0073E-03 3.0073E-03 3.0073E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 2.000E+02 4.4894E-03 4.4894E-03 4.4894E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 2.000E+02 4.4894E-03 4.4894E-03 4.4894E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 3.000E+02 6.2116E-03 6.2116E-03 6.2116E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 3.000E+02 6.2116E-03 6.2116E-03 6.2116E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 4.000E+02 8.0217E-03 8.0217E-03 8.0217E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 4.000E+02 8.0217E-03 8.0217E-03 8.0217E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 5.000E+02 9.8722E-03 9.8722E-03 9.8722E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 5.000E+02 9.8722E-03 9.8722E-03 9.8722E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 6.000E+02 1.1744E-02 1.1744E-02 1.1744E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 6.000E+02 1.1744E-02 1.1744E-02 1.1744E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 7.000E+02 1.3629E-02 1.3629E-02 1.3629E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 7.000E+02 1.3629E-02 1.3629E-02 1.3629E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 8.000E+02 1.5522E-02 1.5522E-02 1.5522E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 8.000E+02 1.5522E-02 1.5522E-02 1.5522E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 9.000E+02 1.7420E-02 1.7420E-02 1.7420E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 9.000E+02 1.7420E-02 1.7420E-02 1.7420E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 1 1.000E+03 1.9322E-02 1.9322E-02 1.9322E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
5 2 1.000E+03 1.9322E-02 1.9322E-02 1.9322E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
5 1 1.000E+02 7.3926E+00 7.3926E+00 7.3926E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 1.000E+02 7.3926E+00 7.3926E+00 7.3926E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 2.000E+02 8.8170E+00 8.8170E+00 8.8170E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 2.000E+02 8.8170E+00 8.8170E+00 8.8170E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 3.000E+02 1.0959E+01 1.0959E+01 1.0959E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 3.000E+02 1.0959E+01 1.0959E+01 1.0959E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 4.000E+02 1.3446E+01 1.3446E+01 1.3446E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 4.000E+02 1.3446E+01 1.3446E+01 1.3446E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 5.000E+02 1.6104E+01 1.6104E+01 1.6104E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 5.000E+02 1.6104E+01 1.6104E+01 1.6104E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 6.000E+02 1.8855E+01 1.8855E+01 1.8855E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 6.000E+02 1.8855E+01 1.8855E+01 1.8855E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 7.000E+02 2.1664E+01 2.1664E+01 2.1664E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 7.000E+02 2.1664E+01 2.1664E+01 2.1664E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 8.000E+02 2.4509E+01 2.4509E+01 2.4509E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 8.000E+02 2.4509E+01 2.4509E+01 2.4509E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 9.000E+02 2.7379E+01 2.7379E+01 2.7379E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 9.000E+02 2.7379E+01 2.7379E+01 2.7379E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 1 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
5 2 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 4 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 4 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
4 1 1.000E+02 2.9930E-03 2.9930E-03 2.9930E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 1.000E+02 2.9930E-03 2.9930E-03 2.9930E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 2.000E+02 4.4625E-03 4.4625E-03 4.4625E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 2.000E+02 4.4625E-03 4.4625E-03 4.4625E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 3.000E+02 6.1715E-03 6.1715E-03 6.1715E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 3.000E+02 6.1715E-03 6.1715E-03 6.1715E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 4.000E+02 7.9683E-03 7.9683E-03 7.9683E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 4.000E+02 7.9683E-03 7.9683E-03 7.9683E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 5.000E+02 9.8054E-03 9.8054E-03 9.8054E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 5.000E+02 9.8054E-03 9.8054E-03 9.8054E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 6.000E+02 1.1664E-02 1.1664E-02 1.1664E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 6.000E+02 1.1664E-02 1.1664E-02 1.1664E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 7.000E+02 1.3535E-02 1.3535E-02 1.3535E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 7.000E+02 1.3535E-02 1.3535E-02 1.3535E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 8.000E+02 1.5415E-02 1.5415E-02 1.5415E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 8.000E+02 1.5415E-02 1.5415E-02 1.5415E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 9.000E+02 1.7300E-02 1.7300E-02 1.7300E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 9.000E+02 1.7300E-02 1.7300E-02 1.7300E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 1 1.000E+03 1.9189E-02 1.9189E-02 1.9189E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
4 2 1.000E+03 1.9189E-02 1.9189E-02 1.9189E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
4 1 1.000E+02 7.4080E+00 7.4080E+00 7.4080E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 1.000E+02 7.4080E+00 7.4080E+00 7.4080E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 2.000E+02 8.8292E+00 8.8292E+00 8.8292E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 2.000E+02 8.8292E+00 8.8292E+00 8.8292E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 3.000E+02 1.0969E+01 1.0969E+01 1.0969E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 3.000E+02 1.0969E+01 1.0969E+01 1.0969E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 4.000E+02 1.3453E+01 1.3453E+01 1.3453E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 4.000E+02 1.3453E+01 1.3453E+01 1.3453E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 5.000E+02 1.6110E+01 1.6110E+01 1.6110E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 5.000E+02 1.6110E+01 1.6110E+01 1.6110E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 6.000E+02 1.8861E+01 1.8861E+01 1.8861E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 6.000E+02 1.8861E+01 1.8861E+01 1.8861E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 7.000E+02 2.1669E+01 2.1669E+01 2.1669E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 7.000E+02 2.1669E+01 2.1669E+01 2.1669E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 8.000E+02 2.4513E+01 2.4513E+01 2.4513E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 8.000E+02 2.4513E+01 2.4513E+01 2.4513E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 9.000E+02 2.7383E+01 2.7383E+01 2.7383E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 9.000E+02 2.7383E+01 2.7383E+01 2.7383E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 1 1.000E+03 3.0270E+01 3.0270E+01 3.0270E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
4 2 1.000E+03 3.0270E+01 3.0270E+01 3.0270E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 3 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 3 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
3 1 1.000E+02 2.9953E-03 2.9953E-03 2.9953E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 1.000E+02 2.9953E-03 2.9953E-03 2.9953E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 2.000E+02 4.4655E-03 4.4655E-03 4.4655E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 2.000E+02 4.4655E-03 4.4655E-03 4.4655E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 3.000E+02 6.1757E-03 6.1757E-03 6.1757E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 3.000E+02 6.1757E-03 6.1757E-03 6.1757E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 4.000E+02 7.9739E-03 7.9739E-03 7.9739E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 4.000E+02 7.9739E-03 7.9739E-03 7.9739E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 5.000E+02 9.8124E-03 9.8124E-03 9.8124E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 5.000E+02 9.8124E-03 9.8124E-03 9.8124E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 6.000E+02 1.1672E-02 1.1672E-02 1.1672E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 6.000E+02 1.1672E-02 1.1672E-02 1.1672E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 7.000E+02 1.3545E-02 1.3545E-02 1.3545E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 7.000E+02 1.3545E-02 1.3545E-02 1.3545E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 8.000E+02 1.5426E-02 1.5426E-02 1.5426E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 8.000E+02 1.5426E-02 1.5426E-02 1.5426E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 9.000E+02 1.7312E-02 1.7312E-02 1.7312E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 9.000E+02 1.7312E-02 1.7312E-02 1.7312E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 1 1.000E+03 1.9202E-02 1.9202E-02 1.9202E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
3 2 1.000E+03 1.9202E-02 1.9202E-02 1.9202E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
3 1 1.000E+02 7.3932E+00 7.3932E+00 7.3932E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 1.000E+02 7.3932E+00 7.3932E+00 7.3932E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 2.000E+02 8.8175E+00 8.8175E+00 8.8175E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 2.000E+02 8.8175E+00 8.8175E+00 8.8175E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 3.000E+02 1.0960E+01 1.0960E+01 1.0960E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 3.000E+02 1.0960E+01 1.0960E+01 1.0960E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 4.000E+02 1.3446E+01 1.3446E+01 1.3446E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 4.000E+02 1.3446E+01 1.3446E+01 1.3446E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 5.000E+02 1.6104E+01 1.6104E+01 1.6104E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 5.000E+02 1.6104E+01 1.6104E+01 1.6104E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 6.000E+02 1.8856E+01 1.8856E+01 1.8856E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 6.000E+02 1.8856E+01 1.8856E+01 1.8856E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 7.000E+02 2.1664E+01 2.1664E+01 2.1664E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 7.000E+02 2.1664E+01 2.1664E+01 2.1664E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 8.000E+02 2.4510E+01 2.4510E+01 2.4510E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 8.000E+02 2.4510E+01 2.4510E+01 2.4510E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 9.000E+02 2.7380E+01 2.7380E+01 2.7380E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 9.000E+02 2.7380E+01 2.7380E+01 2.7380E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 1 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
3 2 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 2 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 2 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
2 1 1.000E+02 3.0046E-03 3.0046E-03 3.0046E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 1.000E+02 3.0046E-03 3.0046E-03 3.0046E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 2.000E+02 4.4842E-03 4.4842E-03 4.4842E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 2.000E+02 4.4842E-03 4.4842E-03 4.4842E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 3.000E+02 6.2038E-03 6.2038E-03 6.2038E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 3.000E+02 6.2038E-03 6.2038E-03 6.2038E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 4.000E+02 8.0114E-03 8.0114E-03 8.0114E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 4.000E+02 8.0114E-03 8.0114E-03 8.0114E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 5.000E+02 9.8593E-03 9.8593E-03 9.8593E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 5.000E+02 9.8593E-03 9.8593E-03 9.8593E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 6.000E+02 1.1729E-02 1.1729E-02 1.1729E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 6.000E+02 1.1729E-02 1.1729E-02 1.1729E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 7.000E+02 1.3611E-02 1.3611E-02 1.3611E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 7.000E+02 1.3611E-02 1.3611E-02 1.3611E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 8.000E+02 1.5501E-02 1.5501E-02 1.5501E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 8.000E+02 1.5501E-02 1.5501E-02 1.5501E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 9.000E+02 1.7397E-02 1.7397E-02 1.7397E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 9.000E+02 1.7397E-02 1.7397E-02 1.7397E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 1 1.000E+03 1.9296E-02 1.9296E-02 1.9296E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
2 2 1.000E+03 1.9296E-02 1.9296E-02 1.9296E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
2 1 1.000E+02 7.3946E+00 7.3946E+00 7.3946E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 1.000E+02 7.3946E+00 7.3946E+00 7.3946E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 2.000E+02 8.8184E+00 8.8184E+00 8.8184E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 2.000E+02 8.8184E+00 8.8184E+00 8.8184E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 3.000E+02 1.0961E+01 1.0961E+01 1.0961E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 3.000E+02 1.0961E+01 1.0961E+01 1.0961E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 4.000E+02 1.3447E+01 1.3447E+01 1.3447E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 4.000E+02 1.3447E+01 1.3447E+01 1.3447E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 5.000E+02 1.6104E+01 1.6104E+01 1.6104E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 5.000E+02 1.6104E+01 1.6104E+01 1.6104E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 6.000E+02 1.8856E+01 1.8856E+01 1.8856E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 6.000E+02 1.8856E+01 1.8856E+01 1.8856E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 7.000E+02 2.1665E+01 2.1665E+01 2.1665E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 7.000E+02 2.1665E+01 2.1665E+01 2.1665E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 8.000E+02 2.4510E+01 2.4510E+01 2.4510E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 8.000E+02 2.4510E+01 2.4510E+01 2.4510E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 9.000E+02 2.7380E+01 2.7380E+01 2.7380E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 9.000E+02 2.7380E+01 2.7380E+01 2.7380E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 1 1.000E+03 3.0268E+01 3.0268E+01 3.0268E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
2 2 1.000E+03 3.0268E+01 3.0268E+01 3.0268E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
gij with channel width= 1 newly converged
|
|
iatom,iwchan,igqpt2(i),gij error= 3 1 4 4 4 0.00000
|
|
B matrix elements as a function of T
|
|
Angstrom^2, cartesian coordinates
|
|
1 1 1.000E+02 3.0094E-03 3.0094E-03 3.0094E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 1.000E+02 3.0094E-03 3.0094E-03 3.0094E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 2.000E+02 4.4936E-03 4.4936E-03 4.4936E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 2.000E+02 4.4936E-03 4.4936E-03 4.4936E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 3.000E+02 6.2179E-03 6.2179E-03 6.2179E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 3.000E+02 6.2179E-03 6.2179E-03 6.2179E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 4.000E+02 8.0302E-03 8.0302E-03 8.0302E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 4.000E+02 8.0302E-03 8.0302E-03 8.0302E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 5.000E+02 9.8828E-03 9.8828E-03 9.8828E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 5.000E+02 9.8828E-03 9.8828E-03 9.8828E-03 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 6.000E+02 1.1757E-02 1.1757E-02 1.1757E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 6.000E+02 1.1757E-02 1.1757E-02 1.1757E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 7.000E+02 1.3644E-02 1.3644E-02 1.3644E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 7.000E+02 1.3644E-02 1.3644E-02 1.3644E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 8.000E+02 1.5539E-02 1.5539E-02 1.5539E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 8.000E+02 1.5539E-02 1.5539E-02 1.5539E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 9.000E+02 1.7439E-02 1.7439E-02 1.7439E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 9.000E+02 1.7439E-02 1.7439E-02 1.7439E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 1 1.000E+03 1.9343E-02 1.9343E-02 1.9343E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
1 2 1.000E+03 1.9343E-02 1.9343E-02 1.9343E-02 1.0000E-10 1.0000E-10 1.0000E-10
|
|
<vel^2> matrix elements as a function of T
|
|
Angstrom^2/(picosec)^2, cartesian coordinates
|
|
1 1 1.000E+02 7.3929E+00 7.3929E+00 7.3929E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 1.000E+02 7.3929E+00 7.3929E+00 7.3929E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 2.000E+02 8.8169E+00 8.8169E+00 8.8169E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 2.000E+02 8.8169E+00 8.8169E+00 8.8169E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 3.000E+02 1.0959E+01 1.0959E+01 1.0959E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 3.000E+02 1.0959E+01 1.0959E+01 1.0959E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 4.000E+02 1.3446E+01 1.3446E+01 1.3446E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 4.000E+02 1.3446E+01 1.3446E+01 1.3446E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 5.000E+02 1.6103E+01 1.6103E+01 1.6103E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 5.000E+02 1.6103E+01 1.6103E+01 1.6103E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 6.000E+02 1.8855E+01 1.8855E+01 1.8855E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 6.000E+02 1.8855E+01 1.8855E+01 1.8855E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 7.000E+02 2.1664E+01 2.1664E+01 2.1664E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 7.000E+02 2.1664E+01 2.1664E+01 2.1664E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 8.000E+02 2.4509E+01 2.4509E+01 2.4509E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 8.000E+02 2.4509E+01 2.4509E+01 2.4509E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 9.000E+02 2.7379E+01 2.7379E+01 2.7379E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 9.000E+02 2.7379E+01 2.7379E+01 2.7379E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 1 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
1 2 1.000E+03 3.0267E+01 3.0267E+01 3.0267E+01 0.0000E+00 0.0000E+00 0.0000E+00
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 256
|
|
greater than 80, so only write 20 of them
|
|
1) 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
2) 1.25000000E-01 2.50000000E-01 2.50000000E-01
|
|
3) 1.25000000E-01 3.75000000E-01 3.75000000E-01
|
|
4) 1.25000000E-01 5.00000000E-01 5.00000000E-01
|
|
5) 1.25000000E-01 -3.75000000E-01 -3.75000000E-01
|
|
6) 1.25000000E-01 -2.50000000E-01 -2.50000000E-01
|
|
7) 1.25000000E-01 -1.25000000E-01 -1.25000000E-01
|
|
8) 1.25000000E-01 -5.55111512E-17 -5.55111512E-17
|
|
9) 2.50000000E-01 1.25000000E-01 2.50000000E-01
|
|
10) 2.50000000E-01 2.50000000E-01 3.75000000E-01
|
|
11) 2.50000000E-01 3.75000000E-01 5.00000000E-01
|
|
12) 2.50000000E-01 5.00000000E-01 6.25000000E-01
|
|
13) 2.50000000E-01 -3.75000000E-01 -2.50000000E-01
|
|
14) 2.50000000E-01 -2.50000000E-01 -1.25000000E-01
|
|
15) 2.50000000E-01 -1.25000000E-01 -5.55111512E-17
|
|
16) 2.50000000E-01 -5.55111512E-17 1.25000000E-01
|
|
17) 3.75000000E-01 1.25000000E-01 3.75000000E-01
|
|
18) 3.75000000E-01 2.50000000E-01 5.00000000E-01
|
|
19) 3.75000000E-01 3.75000000E-01 6.25000000E-01
|
|
20) 3.75000000E-01 -2.50000000E-01 -1.11022302E-16
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 10 .
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 864
|
|
greater than 80, so only write 20 of them
|
|
1) 8.33333333E-02 8.33333333E-02 8.33333333E-02
|
|
2) 8.33333333E-02 1.66666667E-01 1.66666667E-01
|
|
3) 8.33333333E-02 2.50000000E-01 2.50000000E-01
|
|
4) 8.33333333E-02 3.33333333E-01 3.33333333E-01
|
|
5) 8.33333333E-02 4.16666667E-01 4.16666667E-01
|
|
6) 8.33333333E-02 5.00000000E-01 5.00000000E-01
|
|
7) 8.33333333E-02 -4.16666667E-01 -4.16666667E-01
|
|
8) 8.33333333E-02 -3.33333333E-01 -3.33333333E-01
|
|
9) 8.33333333E-02 -2.50000000E-01 -2.50000000E-01
|
|
10) 8.33333333E-02 -1.66666667E-01 -1.66666667E-01
|
|
11) 8.33333333E-02 -8.33333333E-02 -8.33333333E-02
|
|
12) 8.33333333E-02 4.16333634E-17 4.16333634E-17
|
|
13) 1.66666667E-01 8.33333333E-02 1.66666667E-01
|
|
14) 1.66666667E-01 1.66666667E-01 2.50000000E-01
|
|
15) 1.66666667E-01 2.50000000E-01 3.33333333E-01
|
|
16) 1.66666667E-01 3.33333333E-01 4.16666667E-01
|
|
17) 1.66666667E-01 4.16666667E-01 5.00000000E-01
|
|
18) 1.66666667E-01 5.00000000E-01 5.83333333E-01
|
|
19) 1.66666667E-01 -4.16666667E-01 -3.33333333E-01
|
|
20) 1.66666667E-01 -3.33333333E-01 -2.50000000E-01
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 28 .
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 2048
|
|
greater than 80, so only write 20 of them
|
|
1) 6.25000000E-02 6.25000000E-02 6.25000000E-02
|
|
2) 6.25000000E-02 1.25000000E-01 1.25000000E-01
|
|
3) 6.25000000E-02 1.87500000E-01 1.87500000E-01
|
|
4) 6.25000000E-02 2.50000000E-01 2.50000000E-01
|
|
5) 6.25000000E-02 3.12500000E-01 3.12500000E-01
|
|
6) 6.25000000E-02 3.75000000E-01 3.75000000E-01
|
|
7) 6.25000000E-02 4.37500000E-01 4.37500000E-01
|
|
8) 6.25000000E-02 5.00000000E-01 5.00000000E-01
|
|
9) 6.25000000E-02 -4.37500000E-01 -4.37500000E-01
|
|
10) 6.25000000E-02 -3.75000000E-01 -3.75000000E-01
|
|
11) 6.25000000E-02 -3.12500000E-01 -3.12500000E-01
|
|
12) 6.25000000E-02 -2.50000000E-01 -2.50000000E-01
|
|
13) 6.25000000E-02 -1.87500000E-01 -1.87500000E-01
|
|
14) 6.25000000E-02 -1.25000000E-01 -1.25000000E-01
|
|
15) 6.25000000E-02 -6.25000000E-02 -6.25000000E-02
|
|
16) 6.25000000E-02 -6.93889390E-17 -6.93889390E-17
|
|
17) 1.25000000E-01 6.25000000E-02 1.25000000E-01
|
|
18) 1.25000000E-01 1.25000000E-01 1.87500000E-01
|
|
19) 1.25000000E-01 1.87500000E-01 2.50000000E-01
|
|
20) 1.25000000E-01 2.50000000E-01 3.12500000E-01
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 60 .
|
|
Homogeneous q point set in the B.Z.
|
|
Grid q points : 4000
|
|
greater than 80, so only write 20 of them
|
|
1) 5.00000000E-02 5.00000000E-02 5.00000000E-02
|
|
2) 5.00000000E-02 1.00000000E-01 1.00000000E-01
|
|
3) 5.00000000E-02 1.50000000E-01 1.50000000E-01
|
|
4) 5.00000000E-02 2.00000000E-01 2.00000000E-01
|
|
5) 5.00000000E-02 2.50000000E-01 2.50000000E-01
|
|
6) 5.00000000E-02 3.00000000E-01 3.00000000E-01
|
|
7) 5.00000000E-02 3.50000000E-01 3.50000000E-01
|
|
8) 5.00000000E-02 4.00000000E-01 4.00000000E-01
|
|
9) 5.00000000E-02 4.50000000E-01 4.50000000E-01
|
|
10) 5.00000000E-02 5.00000000E-01 5.00000000E-01
|
|
11) 5.00000000E-02 -4.50000000E-01 -4.50000000E-01
|
|
12) 5.00000000E-02 -4.00000000E-01 -4.00000000E-01
|
|
13) 5.00000000E-02 -3.50000000E-01 -3.50000000E-01
|
|
14) 5.00000000E-02 -3.00000000E-01 -3.00000000E-01
|
|
15) 5.00000000E-02 -2.50000000E-01 -2.50000000E-01
|
|
16) 5.00000000E-02 -2.00000000E-01 -2.00000000E-01
|
|
17) 5.00000000E-02 -1.50000000E-01 -1.50000000E-01
|
|
18) 5.00000000E-02 -1.00000000E-01 -1.00000000E-01
|
|
19) 5.00000000E-02 -5.00000000E-02 -5.00000000E-02
|
|
20) 5.00000000E-02 4.16333634E-17 4.16333634E-17
|
|
symkpt : the number of k-points, thanks to the symmetries,
|
|
is reduced to 110 .
|
|
DOS with channel width= 10 newly converged
|
|
with maximal error = 0.20570
|
|
DOS with channel width= 9 newly converged
|
|
with maximal error = 0.24759
|
|
|
|
# At T F(J/mol-c) E(J/mol-c) S(J/(mol-c.K)) C(J/(mol-c.K)) Omega_mean(cm-1)
|
|
# (A mol-c is the abbreviation of a mole-cell, that is, the
|
|
# number of Avogadro times the atoms in a unit cell)
|
|
1.000E+02 1.1662437E+04 1.2467634E+04 8.0519720E+00 1.5027127E+01 1.9740982E+02
|
|
2.000E+02 1.0065420E+04 1.4860831E+04 2.3977053E+01 3.1423321E+01 2.8184252E+02
|
|
3.000E+02 6.9207220E+03 1.8469549E+04 3.8496092E+01 3.9696347E+01 3.0821961E+02
|
|
4.000E+02 2.4504792E+03 2.2659009E+04 5.0521325E+01 4.3642024E+01 3.1830527E+02
|
|
5.000E+02 -3.1155662E+03 2.7137216E+04 6.0505564E+01 4.5720100E+01 3.2311025E+02
|
|
6.000E+02 -9.5997023E+03 3.1774500E+04 6.8957003E+01 4.6925332E+01 3.2575458E+02
|
|
7.000E+02 -1.6868524E+04 3.6507487E+04 7.6251444E+01 4.7679932E+01 3.2736028E+02
|
|
8.000E+02 -2.4820315E+04 4.1302147E+04 8.2653077E+01 4.8181395E+01 3.2840686E+02
|
|
9.000E+02 -3.3375684E+04 4.6138739E+04 8.8349359E+01 4.8530660E+01 3.2912638E+02
|
|
1.000E+03 -4.2471247E+04 5.1005081E+04 9.3476328E+01 4.8783263E+01 3.2964203E+02
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
0.000000E+00 0.000000E+00 0.000000E+00 2.363866E-03 2.363866E-03
|
|
2.363866E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 0.000000E+00 0.000000E+00 0.000000E+00 5.188087E+02 5.188087E+02
|
|
- 5.188087E+02
|
|
|
|
Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
|
|
For each vibration mode, or group of modes if degenerate,
|
|
the characters are given for each symmetry operation (see the list in the log file).
|
|
Symmetry characters of vibration mode # 1
|
|
degenerate with vibration modes # 2 to 3
|
|
3.0 -1.0 -1.0 -1.0 -0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 1.0 1.0 -1.0 -1.0
|
|
-1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration modes # 5 to 6
|
|
3.0 -1.0 -1.0 -1.0 -0.0 0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 1.0 1.0 -1.0 -1.0
|
|
-1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
4.949417E-04 4.949417E-04 1.696446E-03 1.877769E-03 2.237879E-03
|
|
2.237879E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.086272E+02 1.086272E+02 3.723269E+02 4.121226E+02 4.911576E+02
|
|
- 4.911576E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
|
|
Phonon energies in Hartree :
|
|
6.400098E-04 6.400098E-04 1.865845E-03 1.865845E-03 2.102627E-03
|
|
2.102627E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.404659E+02 1.404659E+02 4.095056E+02 4.095056E+02 4.614732E+02
|
|
- 4.614732E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
4.949417E-04 4.949417E-04 1.696446E-03 1.877769E-03 2.237879E-03
|
|
2.237879E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.086272E+02 1.086272E+02 3.723269E+02 4.121226E+02 4.911576E+02
|
|
- 4.911576E+02
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.3
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.161 and wall time 0.258 sec
|
|
|
|
anaddb : the run completed succesfully.
|