mirror of https://github.com/abinit/abinit.git
1205 lines
70 KiB
Plaintext
1205 lines
70 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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dieflag 2
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ifcflag 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 1
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dipqua 1
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quadqu 1
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ifcana 1
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ifcout 21
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natifc 2
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atifc 2 3
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Description of grid 1 :
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brav 1
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ngqpt 2 2 2
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 7
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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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0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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1.25000000E-01 1.25000000E-01 1.25000000E-01 1.000E+00
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2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00
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3.75000000E-01 3.75000000E-01 3.75000000E-01 1.000E+00
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Second list of wavevector (cart. coord.) :
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nph2l 1
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qph2l
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0.00000000E+00 0.00000000E+00 1.00000000E+00 0.000E+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)= 7.5589000 0.0000000 0.0000000 G(1)= 0.1322944 0.0000000 0.0000000
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R(2)= 0.0000000 7.5589000 0.0000000 G(2)= 0.0000000 0.1322944 0.0000000
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R(3)= 0.0000000 0.0000000 7.5589000 G(3)= 0.0000000 0.0000000 0.1322944
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Unit cell volume ucvol= 4.3189264E+02 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+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) 0.5000000 0.5000000 0.5000000 no
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3) 0.5000000 0.5000000 0.0000000 no
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4) 0.5000000 0.0000000 0.5000000 no
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5) 0.0000000 0.5000000 0.5000000 no
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DDB file with 14 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 0.012174 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 0.012174 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 0.012174 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 2.736512E+00 1.217076E-27 1.097082E-27
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1 2 1.371353E-27 2.736512E+00 -2.211307E-27
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1 3 -1.148508E-27 1.234218E-27 2.736512E+00
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2 1 7.320903E+00 6.509641E-27 -1.302785E-27
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2 2 5.142574E-28 7.320903E+00 8.738090E-27
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2 3 4.315476E-27 -5.108290E-27 7.320903E+00
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3 1 -2.137886E+00 -1.547058E-27 2.811274E-27
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3 2 1.885610E-27 -2.137886E+00 -8.613811E-28
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3 3 -1.169936E-27 -3.085544E-28 -5.781644E+00
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4 1 -2.137886E+00 -3.471237E-28 6.856765E-29
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4 2 -8.399537E-27 -5.781644E+00 -8.613811E-28
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4 3 -3.569803E-27 3.119828E-27 -2.137886E+00
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5 1 -5.781644E+00 -5.832536E-27 -2.674138E-27
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5 2 4.628316E-27 -2.137886E+00 -4.804021E-27
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5 3 1.572770E-27 1.062799E-27 -2.137886E+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 0.037 and twall 0.044 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-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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Are given : column(1-3), the total force constant
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then column(4-6), the Ewald part
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then column(7-9), the short-range part
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Column 1, 4 and 7 are related to the displacement
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of the generic atom along x,
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column 2, 5 and 8 are related to the displacement
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of the generic atom along y,
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column 3, 6 and 9 are related to the displacement
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of the generic atom along z.
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generic atom number 2
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with cartesian coordinates 3.77945000E+00 3.77945000E+00 3.77945000E+00
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Third atom defining local coordinates :
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ib = 4 irpt = 14
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1 interaction with atom 2 cell 14
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with coordinates 3.779450E+00 3.779450E+00 3.779450E+00
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and distance 0.000000E+00
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0.14441 0.00000 0.00000 -0.27539 0.00000 0.00000 0.41980 0.00000 0.00000
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0.00000 0.14441 0.00000 0.00000 -0.27539 0.00000 0.00000 0.41980 0.00000
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0.00000 0.00000 0.14441 0.00000 0.00000 -0.27539 0.00000 0.00000 0.41980
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Traces (and ratios) :
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0.43322 -0.82618 1.25940
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1.00000 -1.90708 2.90708
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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 : 0.000000 -0.707107 -0.707107
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Third local vector : 1.000000 0.000000 0.000000
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0.14441 0.00000 0.00000 -0.27539 0.00000 0.00000 0.41980 0.00000 0.00000
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0.00000 0.14441 0.00000 0.00000 -0.27539 0.00000 0.00000 0.41980 0.00000
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0.00000 0.00000 0.14441 0.00000 0.00000 -0.27539 0.00000 0.00000 0.41980
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Ratio with respect to the (1,1) element
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1.00000 0.00000 0.00000 -1.90708 0.00000 0.00000 2.90708 0.00000 0.00000
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0.00000 1.00000 0.00000 0.00000 -1.90708 0.00000 0.00000 2.90708 0.00000
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0.00000 0.00000 1.00000 0.00000 0.00000 -1.90708 0.00000 0.00000 2.90708
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2 interaction with atom 3 cell 14
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with coordinates 3.779450E+00 3.779450E+00 0.000000E+00
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and distance 3.779450E+00
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-0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607
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Traces (and ratios) :
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-0.02453 0.14648 -0.17101
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1.00000 -5.97027 6.97027
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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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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
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0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
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0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
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3 interaction with atom 4 cell 14
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with coordinates 3.779450E+00 0.000000E+00 3.779450E+00
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and distance 3.779450E+00
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-0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000 0.00000
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0.00000 0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Traces (and ratios) :
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-0.02453 0.14648 -0.17101
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1.00000 -5.97027 6.97027
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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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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
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0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
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0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
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4 interaction with atom 5 cell 14
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with coordinates 0.000000E+00 3.779450E+00 3.779450E+00
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and distance 3.779450E+00
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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Traces (and ratios) :
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-0.02453 0.14648 -0.17101
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1.00000 -5.97027 6.97027
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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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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
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0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
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0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
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5 interaction with atom 3 cell 15
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with coordinates 3.779450E+00 3.779450E+00 7.558900E+00
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and distance 3.779450E+00
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-0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607
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Traces (and ratios) :
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-0.02453 0.14648 -0.17101
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1.00000 -5.97027 6.97027
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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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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
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0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
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0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
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6 interaction with atom 4 cell 17
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with coordinates 3.779450E+00 7.558900E+00 3.779450E+00
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and distance 3.779450E+00
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-0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000 0.00000
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0.00000 0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Traces (and ratios) :
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-0.02453 0.14648 -0.17101
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1.00000 -5.97027 6.97027
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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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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
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0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
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0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
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7 interaction with atom 5 cell 23
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with coordinates 7.558900E+00 3.779450E+00 3.779450E+00
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and distance 3.779450E+00
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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Traces (and ratios) :
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-0.02453 0.14648 -0.17101
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1.00000 -5.97027 6.97027
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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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0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
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0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
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0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
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0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
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0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
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8 interaction with atom 1 cell 14
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with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
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and distance 6.546199E+00
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-0.00077 -0.01368 -0.01368 0.00000 -0.01059 -0.01059 -0.00077 -0.00309 -0.00309
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-0.01368 -0.00077 -0.01368 -0.01059 0.00000 -0.01059 -0.00309 -0.00077 -0.00309
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-0.01368 -0.01368 -0.00077 -0.01059 -0.01059 0.00000 -0.00309 -0.00309 -0.00077
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Traces (and ratios) :
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-0.00230 0.00000 -0.00230
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1.00000 -0.00000 1.00000
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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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-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
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0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
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0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
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Ratio with respect to the longitudinal ifc
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1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
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0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
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0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
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9 interaction with atom 1 cell 15
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with coordinates 0.000000E+00 0.000000E+00 7.558900E+00
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and distance 6.546199E+00
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-0.00077 -0.01368 0.01368 0.00000 -0.01059 0.01059 -0.00077 -0.00309 0.00309
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-0.01368 -0.00077 0.01368 -0.01059 0.00000 0.01059 -0.00309 -0.00077 0.00309
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0.01368 0.01368 -0.00077 0.01059 0.01059 0.00000 0.00309 0.00309 -0.00077
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Traces (and ratios) :
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-0.00230 0.00000 -0.00230
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1.00000 -0.00000 1.00000
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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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-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
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0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
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0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
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Ratio with respect to the longitudinal ifc
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|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
10 interaction with atom 1 cell 17
|
|
with coordinates 0.000000E+00 7.558900E+00 0.000000E+00
|
|
and distance 6.546199E+00
|
|
-0.00077 0.01368 -0.01368 0.00000 0.01059 -0.01059 -0.00077 0.00309 -0.00309
|
|
0.01368 -0.00077 0.01368 0.01059 0.00000 0.01059 0.00309 -0.00077 0.00309
|
|
-0.01368 0.01368 -0.00077 -0.01059 0.01059 0.00000 -0.00309 0.00309 -0.00077
|
|
Traces (and ratios) :
|
|
-0.00230 0.00000 -0.00230
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : -0.577350 0.577350 -0.577350
|
|
Second local vector : 0.816497 0.408248 -0.408248
|
|
Third local vector : 0.000000 -0.707107 -0.707107
|
|
-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
|
|
0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
11 interaction with atom 1 cell 18
|
|
with coordinates 0.000000E+00 7.558900E+00 7.558900E+00
|
|
and distance 6.546199E+00
|
|
-0.00077 0.01368 0.01368 0.00000 0.01059 0.01059 -0.00077 0.00309 0.00309
|
|
0.01368 -0.00077 -0.01368 0.01059 0.00000 -0.01059 0.00309 -0.00077 -0.00309
|
|
0.01368 -0.01368 -0.00077 0.01059 -0.01059 0.00000 0.00309 -0.00309 -0.00077
|
|
Traces (and ratios) :
|
|
-0.00230 0.00000 -0.00230
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : -0.577350 0.577350 0.577350
|
|
Second local vector : 0.816497 0.408248 0.408248
|
|
Third local vector : -0.000000 0.707107 -0.707107
|
|
-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
|
|
0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
12 interaction with atom 1 cell 23
|
|
with coordinates 7.558900E+00 0.000000E+00 0.000000E+00
|
|
and distance 6.546199E+00
|
|
-0.00077 0.01368 0.01368 0.00000 0.01059 0.01059 -0.00077 0.00309 0.00309
|
|
0.01368 -0.00077 -0.01368 0.01059 0.00000 -0.01059 0.00309 -0.00077 -0.00309
|
|
0.01368 -0.01368 -0.00077 0.01059 -0.01059 0.00000 0.00309 -0.00309 -0.00077
|
|
Traces (and ratios) :
|
|
-0.00230 0.00000 -0.00230
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.577350 -0.577350 -0.577350
|
|
Second local vector : 0.816497 0.408248 0.408248
|
|
Third local vector : 0.000000 -0.707107 0.707107
|
|
-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
|
|
0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
13 interaction with atom 1 cell 24
|
|
with coordinates 7.558900E+00 0.000000E+00 7.558900E+00
|
|
and distance 6.546199E+00
|
|
-0.00077 0.01368 -0.01368 0.00000 0.01059 -0.01059 -0.00077 0.00309 -0.00309
|
|
0.01368 -0.00077 0.01368 0.01059 0.00000 0.01059 0.00309 -0.00077 0.00309
|
|
-0.01368 0.01368 -0.00077 -0.01059 0.01059 0.00000 -0.00309 0.00309 -0.00077
|
|
Traces (and ratios) :
|
|
-0.00230 0.00000 -0.00230
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.577350 -0.577350 0.577350
|
|
Second local vector : 0.816497 0.408248 -0.408248
|
|
Third local vector : -0.000000 0.707107 0.707107
|
|
-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
|
|
0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
14 interaction with atom 1 cell 26
|
|
with coordinates 7.558900E+00 7.558900E+00 0.000000E+00
|
|
and distance 6.546199E+00
|
|
-0.00077 -0.01368 0.01368 0.00000 -0.01059 0.01059 -0.00077 -0.00309 0.00309
|
|
-0.01368 -0.00077 0.01368 -0.01059 0.00000 0.01059 -0.00309 -0.00077 0.00309
|
|
0.01368 0.01368 -0.00077 0.01059 0.01059 0.00000 0.00309 0.00309 -0.00077
|
|
Traces (and ratios) :
|
|
-0.00230 0.00000 -0.00230
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.577350 0.577350 -0.577350
|
|
Second local vector : 0.816497 -0.408248 0.408248
|
|
Third local vector : -0.000000 -0.707107 -0.707107
|
|
-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
|
|
0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
15 interaction with atom 1 cell 27
|
|
with coordinates 7.558900E+00 7.558900E+00 7.558900E+00
|
|
and distance 6.546199E+00
|
|
-0.00077 -0.01368 -0.01368 0.00000 -0.01059 -0.01059 -0.00077 -0.00309 -0.00309
|
|
-0.01368 -0.00077 -0.01368 -0.01059 0.00000 -0.01059 -0.00309 -0.00077 -0.00309
|
|
-0.01368 -0.01368 -0.00077 -0.01059 -0.01059 0.00000 -0.00309 -0.00309 -0.00077
|
|
Traces (and ratios) :
|
|
-0.00230 0.00000 -0.00230
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.577350 0.577350 0.577350
|
|
Second local vector : 0.816497 -0.408248 -0.408248
|
|
Third local vector : 0.000000 0.707107 -0.707107
|
|
-0.02812 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00695 0.00000 0.00000
|
|
0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232 0.00000
|
|
0.00000 0.00000 0.01291 0.00000 0.00000 0.01059 0.00000 0.00000 0.00232
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.75283 0.00000 0.00000 0.24717 0.00000 0.00000
|
|
0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265 0.00000
|
|
0.00000 0.00000 -0.45906 0.00000 0.00000 -0.37641 0.00000 0.00000 -0.08265
|
|
|
|
16 interaction with atom 2 cell 5
|
|
with coordinates -3.779450E+00 3.779450E+00 3.779450E+00
|
|
and distance 7.558900E+00
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Traces (and ratios) :
|
|
-0.05220 0.00000 -0.05220
|
|
1.00000 -0.00000 1.00000
|
|
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
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.54732 0.00000 0.00000 0.45268 0.00000 0.00000
|
|
0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197 0.00000
|
|
0.00000 0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197
|
|
|
|
17 interaction with atom 2 cell 11
|
|
with coordinates 3.779450E+00 -3.779450E+00 3.779450E+00
|
|
and distance 7.558900E+00
|
|
0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000 0.00000
|
|
0.00000 -0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Traces (and ratios) :
|
|
-0.05220 0.00000 -0.05220
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
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
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.54732 0.00000 0.00000 0.45268 0.00000 0.00000
|
|
0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197 0.00000
|
|
0.00000 0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197
|
|
|
|
18 interaction with atom 2 cell 13
|
|
with coordinates 3.779450E+00 3.779450E+00 -3.779450E+00
|
|
and distance 7.558900E+00
|
|
0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 -0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043
|
|
Traces (and ratios) :
|
|
-0.05220 0.00000 -0.05220
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 -1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 -1.000000 0.000000
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.54732 0.00000 0.00000 0.45268 0.00000 0.00000
|
|
0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197 0.00000
|
|
0.00000 0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197
|
|
|
|
19 interaction with atom 2 cell 15
|
|
with coordinates 3.779450E+00 3.779450E+00 1.133835E+01
|
|
and distance 7.558900E+00
|
|
0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 -0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043
|
|
Traces (and ratios) :
|
|
-0.05220 0.00000 -0.05220
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 1.000000 0.000000
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.54732 0.00000 0.00000 0.45268 0.00000 0.00000
|
|
0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197 0.00000
|
|
0.00000 0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197
|
|
|
|
20 interaction with atom 2 cell 17
|
|
with coordinates 3.779450E+00 1.133835E+01 3.779450E+00
|
|
and distance 7.558900E+00
|
|
0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000 0.00000
|
|
0.00000 -0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Traces (and ratios) :
|
|
-0.05220 0.00000 -0.05220
|
|
1.00000 -0.00000 1.00000
|
|
Transformation to local coordinates
|
|
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
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.54732 0.00000 0.00000 0.45268 0.00000 0.00000
|
|
0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197 0.00000
|
|
0.00000 0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197
|
|
|
|
21 interaction with atom 2 cell 23
|
|
with coordinates 1.133835E+01 3.779450E+00 3.779450E+00
|
|
and distance 7.558900E+00
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Traces (and ratios) :
|
|
-0.05220 0.00000 -0.05220
|
|
1.00000 -0.00000 1.00000
|
|
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
|
|
-0.06721 0.00000 0.00000 -0.03679 0.00000 0.00000 -0.03043 0.00000 0.00000
|
|
0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089 0.00000
|
|
0.00000 0.00000 0.00751 0.00000 0.00000 0.01839 0.00000 0.00000 -0.01089
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.54732 0.00000 0.00000 0.45268 0.00000 0.00000
|
|
0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197 0.00000
|
|
0.00000 0.00000 -0.11169 0.00000 0.00000 -0.27366 0.00000 0.00000 0.16197
|
|
|
|
generic atom number 3
|
|
with cartesian coordinates 3.77945000E+00 3.77945000E+00 0.00000000E+00
|
|
|
|
Third atom defining local coordinates :
|
|
ib = 4 irpt = 13
|
|
|
|
1 interaction with atom 3 cell 14
|
|
with coordinates 3.779450E+00 3.779450E+00 0.000000E+00
|
|
and distance 0.000000E+00
|
|
0.06811 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
0.00000 0.06811 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00877 0.00000
|
|
0.00000 0.00000 0.12298 0.00000 0.00000 -0.35314 0.00000 0.00000 0.47612
|
|
Traces (and ratios) :
|
|
0.25919 -0.19939 0.45858
|
|
1.00000 -0.76928 1.76928
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -1.000000 0.000000
|
|
Second local vector : 0.000000 0.000000 -1.000000
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
0.06811 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00877 0.00000 0.00000
|
|
0.00000 0.12298 0.00000 0.00000 -0.35314 0.00000 0.00000 0.47612 0.00000
|
|
0.00000 0.00000 0.06811 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00877
|
|
Ratio with respect to the (1,1) element
|
|
1.00000 0.00000 0.00000 1.12877 0.00000 0.00000 -0.12877 0.00000 0.00000
|
|
0.00000 1.80563 0.00000 0.00000 -5.18513 0.00000 0.00000 6.99076 0.00000
|
|
0.00000 0.00000 1.00000 0.00000 0.00000 1.12877 0.00000 0.00000 -0.12877
|
|
|
|
2 interaction with atom 2 cell 13
|
|
with coordinates 3.779450E+00 3.779450E+00 -3.779450E+00
|
|
and distance 3.779450E+00
|
|
-0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000 0.00000
|
|
0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
|
|
0.00000 0.00000 0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607
|
|
Traces (and ratios) :
|
|
-0.02453 0.14648 -0.17101
|
|
1.00000 -5.97027 6.97027
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 -1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 -1.000000 0.000000
|
|
0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
|
|
0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
|
|
0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
|
|
0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
|
|
0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
|
|
|
|
3 interaction with atom 2 cell 14
|
|
with coordinates 3.779450E+00 3.779450E+00 3.779450E+00
|
|
and distance 3.779450E+00
|
|
-0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000 0.00000
|
|
0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
|
|
0.00000 0.00000 0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607
|
|
Traces (and ratios) :
|
|
-0.02453 0.14648 -0.17101
|
|
1.00000 -5.97027 6.97027
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 1.000000 0.000000
|
|
0.01635 0.00000 0.00000 0.23242 0.00000 0.00000 -0.21607 0.00000 0.00000
|
|
0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253 0.00000
|
|
0.00000 0.00000 -0.02044 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02253
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 14.21275 0.00000 0.00000 -13.21275 0.00000 0.00000
|
|
0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758 0.00000
|
|
0.00000 0.00000 -1.25016 0.00000 0.00000 -2.62773 0.00000 0.00000 1.37758
|
|
|
|
4 interaction with atom 4 cell 13
|
|
with coordinates 3.779450E+00 0.000000E+00 -3.779450E+00
|
|
and distance 5.344949E+00
|
|
0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
0.00000 -0.00868 -0.02687 0.00000 -0.00600 -0.04867 0.00000 -0.00268 0.02180
|
|
0.00000 -0.01191 -0.00868 0.00000 -0.00665 -0.00600 0.00000 -0.00526 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.707107 -0.707107
|
|
Second local vector : 0.000000 -0.707107 0.707107
|
|
Third local vector : -1.000000 -0.000000 0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
5 interaction with atom 5 cell 13
|
|
with coordinates 0.000000E+00 3.779450E+00 -3.779450E+00
|
|
and distance 5.344949E+00
|
|
-0.00868 0.00000 -0.02687 -0.00600 0.00000 -0.04867 -0.00268 0.00000 0.02180
|
|
0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000
|
|
-0.01191 0.00000 -0.00868 -0.00665 0.00000 -0.00600 -0.00526 0.00000 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : -0.707107 0.000000 -0.707107
|
|
Second local vector : -0.707107 -0.000000 0.707107
|
|
Third local vector : -0.000000 1.000000 0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
6 interaction with atom 1 cell 14
|
|
with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
|
|
and distance 5.344949E+00
|
|
-0.00251 0.00193 0.00000 0.00284 0.00852 0.00000 -0.00534 -0.00658 0.00000
|
|
0.00193 -0.00251 0.00000 0.00852 0.00284 0.00000 -0.00658 -0.00534 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Traces (and ratios) :
|
|
-0.01591 -0.00968 -0.00623
|
|
1.00000 0.60849 0.39151
|
|
Transformation to local coordinates
|
|
First local vector : -0.707107 -0.707107 0.000000
|
|
Second local vector : 0.707107 -0.707107 0.000000
|
|
Third local vector : 0.000000 0.000000 1.000000
|
|
-0.00057 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01193 0.00000 0.00000
|
|
0.00000 -0.00444 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00124 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 -19.88377 0.00000 0.00000 20.88377 0.00000 0.00000
|
|
0.00000 7.77171 0.00000 0.00000 9.94189 0.00000 0.00000 -2.17017 0.00000
|
|
0.00000 0.00000 19.07521 0.00000 0.00000 26.88659 0.00000 0.00000 -7.81137
|
|
|
|
7 interaction with atom 4 cell 14
|
|
with coordinates 3.779450E+00 0.000000E+00 3.779450E+00
|
|
and distance 5.344949E+00
|
|
0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
0.00000 -0.00868 0.02687 0.00000 -0.00600 0.04867 0.00000 -0.00268 -0.02180
|
|
0.00000 0.01191 -0.00868 0.00000 0.00665 -0.00600 0.00000 0.00526 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 -0.707107 0.707107
|
|
Second local vector : 0.000000 -0.707107 -0.707107
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
8 interaction with atom 5 cell 14
|
|
with coordinates 0.000000E+00 3.779450E+00 3.779450E+00
|
|
and distance 5.344949E+00
|
|
-0.00868 0.00000 0.02687 -0.00600 0.00000 0.04867 -0.00268 0.00000 -0.02180
|
|
0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000
|
|
0.01191 0.00000 -0.00868 0.00665 0.00000 -0.00600 0.00526 0.00000 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : -0.707107 0.000000 0.707107
|
|
Second local vector : -0.707107 -0.000000 -0.707107
|
|
Third local vector : 0.000000 -1.000000 0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
9 interaction with atom 4 cell 16
|
|
with coordinates 3.779450E+00 7.558900E+00 -3.779450E+00
|
|
and distance 5.344949E+00
|
|
0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
0.00000 -0.00868 0.02687 0.00000 -0.00600 0.04867 0.00000 -0.00268 -0.02180
|
|
0.00000 0.01191 -0.00868 0.00000 0.00665 -0.00600 0.00000 0.00526 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.707107 -0.707107
|
|
Second local vector : -0.000000 0.707107 0.707107
|
|
Third local vector : 1.000000 0.000000 0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
10 interaction with atom 1 cell 17
|
|
with coordinates 0.000000E+00 7.558900E+00 0.000000E+00
|
|
and distance 5.344949E+00
|
|
-0.00251 -0.00193 0.00000 0.00284 -0.00852 0.00000 -0.00534 0.00658 0.00000
|
|
-0.00193 -0.00251 0.00000 -0.00852 0.00284 0.00000 0.00658 -0.00534 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Traces (and ratios) :
|
|
-0.01591 -0.00968 -0.00623
|
|
1.00000 0.60849 0.39151
|
|
Transformation to local coordinates
|
|
First local vector : -0.707107 0.707107 0.000000
|
|
Second local vector : 0.707107 0.707107 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00057 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01193 0.00000 0.00000
|
|
0.00000 -0.00444 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00124 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 -19.88377 0.00000 0.00000 20.88377 0.00000 0.00000
|
|
0.00000 7.77171 0.00000 0.00000 9.94189 0.00000 0.00000 -2.17017 0.00000
|
|
0.00000 0.00000 19.07521 0.00000 0.00000 26.88659 0.00000 0.00000 -7.81137
|
|
|
|
11 interaction with atom 4 cell 17
|
|
with coordinates 3.779450E+00 7.558900E+00 3.779450E+00
|
|
and distance 5.344949E+00
|
|
0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
0.00000 -0.00868 -0.02687 0.00000 -0.00600 -0.04867 0.00000 -0.00268 0.02180
|
|
0.00000 -0.01191 -0.00868 0.00000 -0.00665 -0.00600 0.00000 -0.00526 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.707107 0.707107
|
|
Second local vector : -0.000000 0.707107 -0.707107
|
|
Third local vector : -1.000000 -0.000000 0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
12 interaction with atom 5 cell 22
|
|
with coordinates 7.558900E+00 3.779450E+00 -3.779450E+00
|
|
and distance 5.344949E+00
|
|
-0.00868 0.00000 0.02687 -0.00600 0.00000 0.04867 -0.00268 0.00000 -0.02180
|
|
0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000
|
|
0.01191 0.00000 -0.00868 0.00665 0.00000 -0.00600 0.00526 0.00000 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : 0.707107 0.000000 -0.707107
|
|
Second local vector : 0.707107 -0.000000 0.707107
|
|
Third local vector : -0.000000 -1.000000 -0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
13 interaction with atom 1 cell 23
|
|
with coordinates 7.558900E+00 0.000000E+00 0.000000E+00
|
|
and distance 5.344949E+00
|
|
-0.00251 -0.00193 0.00000 0.00284 -0.00852 0.00000 -0.00534 0.00658 0.00000
|
|
-0.00193 -0.00251 0.00000 -0.00852 0.00284 0.00000 0.00658 -0.00534 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Traces (and ratios) :
|
|
-0.01591 -0.00968 -0.00623
|
|
1.00000 0.60849 0.39151
|
|
Transformation to local coordinates
|
|
First local vector : 0.707107 -0.707107 0.000000
|
|
Second local vector : 0.707107 0.707107 0.000000
|
|
Third local vector : -0.000000 0.000000 1.000000
|
|
-0.00057 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01193 0.00000 0.00000
|
|
0.00000 -0.00444 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00124 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 -19.88377 0.00000 0.00000 20.88377 0.00000 0.00000
|
|
0.00000 7.77171 0.00000 0.00000 9.94189 0.00000 0.00000 -2.17017 0.00000
|
|
0.00000 0.00000 19.07521 0.00000 0.00000 26.88659 0.00000 0.00000 -7.81137
|
|
|
|
14 interaction with atom 5 cell 23
|
|
with coordinates 7.558900E+00 3.779450E+00 3.779450E+00
|
|
and distance 5.344949E+00
|
|
-0.00868 0.00000 -0.02687 -0.00600 0.00000 -0.04867 -0.00268 0.00000 0.02180
|
|
0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069 0.00000
|
|
-0.01191 0.00000 -0.00868 -0.00665 0.00000 -0.00600 -0.00526 0.00000 -0.00268
|
|
Traces (and ratios) :
|
|
-0.01361 -0.00756 -0.00604
|
|
1.00000 0.55576 0.44424
|
|
Transformation to local coordinates
|
|
First local vector : 0.707107 0.000000 0.707107
|
|
Second local vector : 0.707107 -0.000000 -0.707107
|
|
Third local vector : 0.000000 1.000000 -0.000000
|
|
-0.02807 0.00748 0.00000 -0.03366 0.02101 0.00000 0.00559 -0.01353 0.00000
|
|
-0.00748 0.01072 0.00000 -0.02101 0.02166 0.00000 0.01353 -0.01095 0.00000
|
|
0.00000 0.00000 0.00375 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00069
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 -0.26643 0.00000 1.19926 -0.74845 0.00000 -0.19926 0.48202 0.00000
|
|
0.26643 -0.38179 0.00000 0.74845 -0.77181 0.00000 -0.48202 0.39002 0.00000
|
|
0.00000 0.00000 -0.13348 0.00000 0.00000 -0.15806 0.00000 0.00000 0.02458
|
|
|
|
15 interaction with atom 1 cell 26
|
|
with coordinates 7.558900E+00 7.558900E+00 0.000000E+00
|
|
and distance 5.344949E+00
|
|
-0.00251 0.00193 0.00000 0.00284 0.00852 0.00000 -0.00534 -0.00658 0.00000
|
|
0.00193 -0.00251 0.00000 0.00852 0.00284 0.00000 -0.00658 -0.00534 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Traces (and ratios) :
|
|
-0.01591 -0.00968 -0.00623
|
|
1.00000 0.60849 0.39151
|
|
Transformation to local coordinates
|
|
First local vector : 0.707107 0.707107 0.000000
|
|
Second local vector : 0.707107 -0.707107 0.000000
|
|
Third local vector : 0.000000 0.000000 -1.000000
|
|
-0.00057 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01193 0.00000 0.00000
|
|
0.00000 -0.00444 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00124 0.00000
|
|
0.00000 0.00000 -0.01090 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00446
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 -19.88377 0.00000 0.00000 20.88377 0.00000 0.00000
|
|
0.00000 7.77171 0.00000 0.00000 9.94189 0.00000 0.00000 -2.17017 0.00000
|
|
0.00000 0.00000 19.07521 0.00000 0.00000 26.88659 0.00000 0.00000 -7.81137
|
|
|
|
16 interaction with atom 3 cell 5
|
|
with coordinates -3.779450E+00 3.779450E+00 0.000000E+00
|
|
and distance 7.558900E+00
|
|
-0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
0.00000 0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Traces (and ratios) :
|
|
0.00896 0.00990 -0.00095
|
|
1.00000 1.10565 -0.10565
|
|
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
|
|
-0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
0.00000 0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 1.65340 0.00000 0.00000 -0.65340 0.00000 0.00000
|
|
0.00000 -0.91165 0.00000 0.00000 -0.82670 0.00000 0.00000 -0.08495 0.00000
|
|
0.00000 0.00000 -4.80908 0.00000 0.00000 -6.04619 0.00000 0.00000 1.23711
|
|
|
|
17 interaction with atom 3 cell 11
|
|
with coordinates 3.779450E+00 -3.779450E+00 0.000000E+00
|
|
and distance 7.558900E+00
|
|
0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
0.00000 -0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Traces (and ratios) :
|
|
0.00896 0.00990 -0.00095
|
|
1.00000 1.10565 -0.10565
|
|
Transformation to local coordinates
|
|
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
|
|
-0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
0.00000 0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 1.65340 0.00000 0.00000 -0.65340 0.00000 0.00000
|
|
0.00000 -0.91165 0.00000 0.00000 -0.82670 0.00000 0.00000 -0.08495 0.00000
|
|
0.00000 0.00000 -4.80908 0.00000 0.00000 -6.04619 0.00000 0.00000 1.23711
|
|
|
|
18 interaction with atom 3 cell 13
|
|
with coordinates 3.779450E+00 3.779450E+00 -7.558900E+00
|
|
and distance 7.558900E+00
|
|
-0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187 0.00000 0.00000
|
|
0.00000 -0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187 0.00000
|
|
0.00000 0.00000 -0.03212 0.00000 0.00000 -0.02294 0.00000 0.00000 -0.00918
|
|
Traces (and ratios) :
|
|
-0.03272 -0.01981 -0.01291
|
|
1.00000 0.60537 0.39463
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 -1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 -1.000000 0.000000
|
|
-0.03212 0.00000 0.00000 -0.02294 0.00000 0.00000 -0.00918 0.00000 0.00000
|
|
0.00000 -0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187 0.00000
|
|
0.00000 0.00000 -0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.71426 0.00000 0.00000 0.28574 0.00000 0.00000
|
|
0.00000 0.00928 0.00000 0.00000 -0.04883 0.00000 0.00000 0.05811 0.00000
|
|
0.00000 0.00000 0.00928 0.00000 0.00000 -0.04883 0.00000 0.00000 0.05811
|
|
|
|
19 interaction with atom 3 cell 15
|
|
with coordinates 3.779450E+00 3.779450E+00 7.558900E+00
|
|
and distance 7.558900E+00
|
|
-0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187 0.00000 0.00000
|
|
0.00000 -0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187 0.00000
|
|
0.00000 0.00000 -0.03212 0.00000 0.00000 -0.02294 0.00000 0.00000 -0.00918
|
|
Traces (and ratios) :
|
|
-0.03272 -0.01981 -0.01291
|
|
1.00000 0.60537 0.39463
|
|
Transformation to local coordinates
|
|
First local vector : 0.000000 0.000000 1.000000
|
|
Second local vector : 1.000000 0.000000 0.000000
|
|
Third local vector : 0.000000 1.000000 0.000000
|
|
-0.03212 0.00000 0.00000 -0.02294 0.00000 0.00000 -0.00918 0.00000 0.00000
|
|
0.00000 -0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187 0.00000
|
|
0.00000 0.00000 -0.00030 0.00000 0.00000 0.00157 0.00000 0.00000 -0.00187
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 0.71426 0.00000 0.00000 0.28574 0.00000 0.00000
|
|
0.00000 0.00928 0.00000 0.00000 -0.04883 0.00000 0.00000 0.05811 0.00000
|
|
0.00000 0.00000 0.00928 0.00000 0.00000 -0.04883 0.00000 0.00000 0.05811
|
|
|
|
20 interaction with atom 3 cell 17
|
|
with coordinates 3.779450E+00 1.133835E+01 0.000000E+00
|
|
and distance 7.558900E+00
|
|
0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000 0.00000
|
|
0.00000 -0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Traces (and ratios) :
|
|
0.00896 0.00990 -0.00095
|
|
1.00000 1.10565 -0.10565
|
|
Transformation to local coordinates
|
|
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
|
|
-0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
0.00000 0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 1.65340 0.00000 0.00000 -0.65340 0.00000 0.00000
|
|
0.00000 -0.91165 0.00000 0.00000 -0.82670 0.00000 0.00000 -0.08495 0.00000
|
|
0.00000 0.00000 -4.80908 0.00000 0.00000 -6.04619 0.00000 0.00000 1.23711
|
|
|
|
21 interaction with atom 3 cell 23
|
|
with coordinates 1.133835E+01 3.779450E+00 0.000000E+00
|
|
and distance 7.558900E+00
|
|
-0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
0.00000 0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Traces (and ratios) :
|
|
0.00896 0.00990 -0.00095
|
|
1.00000 1.10565 -0.10565
|
|
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
|
|
-0.00190 0.00000 0.00000 -0.00314 0.00000 0.00000 0.00124 0.00000 0.00000
|
|
0.00000 0.00173 0.00000 0.00000 0.00157 0.00000 0.00000 0.00016 0.00000
|
|
0.00000 0.00000 0.00912 0.00000 0.00000 0.01147 0.00000 0.00000 -0.00235
|
|
Ratio with respect to the longitudinal ifc
|
|
1.00000 0.00000 0.00000 1.65340 0.00000 0.00000 -0.65340 0.00000 0.00000
|
|
0.00000 -0.91165 0.00000 0.00000 -0.82670 0.00000 0.00000 -0.08495 0.00000
|
|
0.00000 0.00000 -4.80908 0.00000 0.00000 -6.04619 0.00000 0.00000 1.23711
|
|
|
|
================================================================================
|
|
|
|
Treat the first list of vectors
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-9.994874E-04 -9.994874E-04 -9.994874E-04 0.000000E+00 0.000000E+00
|
|
0.000000E+00 7.548253E-04 7.548253E-04 7.548253E-04 1.280754E-03
|
|
1.280754E-03 1.280754E-03 2.065630E-03 2.065630E-03 2.065630E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.193621E+02 -2.193621E+02 -2.193621E+02 0.000000E+00 0.000000E+00
|
|
- 0.000000E+00 1.656650E+02 1.656650E+02 1.656650E+02 2.810929E+02
|
|
- 2.810929E+02 2.810929E+02 4.533533E+02 4.533533E+02 4.533533E+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 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0
|
|
1.0 -1.0 1.0 -0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0
|
|
-0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 4
|
|
degenerate with vibration modes # 5 to 6
|
|
3.0 0.0 0.0 1.0 1.0 1.0 1.0 0.0 -0.0 -1.0 1.0 1.0 1.0 -0.0 0.0 1.0
|
|
1.0 -1.0 1.0 0.0 0.0 1.0 -1.0 1.0 -3.0 -0.0 -0.0 -1.0 -1.0 -1.0 -1.0 -0.0
|
|
0.0 1.0 -1.0 -1.0 -1.0 0.0 -0.0 -1.0 -1.0 1.0 -1.0 -0.0 -0.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 7
|
|
degenerate with vibration modes # 8 to 9
|
|
3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0
|
|
1.0 -1.0 1.0 -0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0
|
|
-0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 10
|
|
degenerate with vibration modes # 11 to 12
|
|
3.0 0.0 0.0 -1.0 -1.0 -1.0 1.0 0.0 -0.0 1.0 -1.0 -1.0 1.0 -0.0 0.0 -1.0
|
|
-1.0 1.0 1.0 0.0 0.0 -1.0 1.0 -1.0 -3.0 -0.0 -0.0 1.0 1.0 1.0 -1.0 -0.0
|
|
0.0 -1.0 1.0 1.0 -1.0 0.0 -0.0 1.0 1.0 -1.0 -1.0 -0.0 -0.0 1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 13
|
|
degenerate with vibration modes # 14 to 15
|
|
3.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -0.0 0.0 -1.0 1.0 1.0 1.0 0.0 -0.0 1.0
|
|
1.0 -1.0 1.0 -0.0 -0.0 1.0 -1.0 1.0 -3.0 0.0 0.0 -1.0 -1.0 -1.0 -1.0 0.0
|
|
-0.0 1.0 -1.0 -1.0 -1.0 -0.0 0.0 -1.0 -1.0 1.0 -1.0 0.0 0.0 -1.0 1.0 -1.0
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
|
|
Phonon energies in Hartree :
|
|
-8.623533E-04 -8.623533E-04 4.733384E-04 4.733384E-04 6.659872E-04
|
|
8.828515E-04 8.828515E-04 1.185642E-03 1.466282E-03 1.503220E-03
|
|
1.503220E-03 1.919837E-03 1.919837E-03 2.353872E-03 2.855262E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.892647E+02 -1.892647E+02 1.038858E+02 1.038858E+02 1.461673E+02
|
|
- 1.937635E+02 1.937635E+02 2.602184E+02 3.218118E+02 3.299186E+02
|
|
- 3.299186E+02 4.213555E+02 4.213555E+02 5.166152E+02 6.266576E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
-7.616279E-04 4.676215E-04 4.735931E-04 4.735931E-04 9.478701E-04
|
|
1.227972E-03 1.227972E-03 1.518586E-03 1.569357E-03 1.569357E-03
|
|
1.614003E-03 1.982981E-03 1.982981E-03 2.075685E-03 3.112649E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.671580E+02 1.026311E+02 1.039417E+02 1.039417E+02 2.080334E+02
|
|
- 2.695087E+02 2.695087E+02 3.332911E+02 3.444340E+02 3.444340E+02
|
|
- 3.542327E+02 4.352140E+02 4.352140E+02 4.555602E+02 6.831474E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
|
|
Phonon energies in Hartree :
|
|
5.844793E-04 5.844793E-04 5.844793E-04 8.309228E-04 8.309228E-04
|
|
8.309228E-04 1.430225E-03 1.430225E-03 1.760080E-03 1.760080E-03
|
|
1.760080E-03 1.885762E-03 1.885762E-03 1.885762E-03 3.267291E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.282784E+02 1.282784E+02 1.282784E+02 1.823665E+02 1.823665E+02
|
|
- 1.823665E+02 3.138981E+02 3.138981E+02 3.862930E+02 3.862930E+02
|
|
- 3.862930E+02 4.138769E+02 4.138769E+02 4.138769E+02 7.170874E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.12500
|
|
Phonon energies in Hartree :
|
|
-8.149619E-04 -8.149619E-04 3.392266E-04 3.392266E-04 4.638812E-04
|
|
7.864491E-04 8.654820E-04 8.654820E-04 1.270956E-03 1.385538E-03
|
|
1.385538E-03 2.038687E-03 2.038687E-03 2.095388E-03 2.860658E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -1.788635E+02 -1.788635E+02 7.445163E+01 7.445163E+01 1.018102E+02
|
|
- 1.726056E+02 1.899513E+02 1.899513E+02 2.789425E+02 3.040904E+02
|
|
- 3.040904E+02 4.474402E+02 4.474402E+02 4.598845E+02 6.278419E+02
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1884941881E-02
|
|
in units km/s: 4.12367
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9719778379E-03
|
|
in SI units K : 306.92596
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.1884941881E-02
|
|
in units km/s: 4.12367
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.9719778379E-03
|
|
in SI units K : 306.92596
|
|
|
|
Speed of sound for this q and mode:
|
|
in atomic units: 0.2577596229E-02
|
|
in units km/s: 5.63898
|
|
Partial Debye temperature for this q and mode:
|
|
in atomic units: 0.1329147830E-02
|
|
in SI units K : 419.71119
|
|
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
|
|
Phonon energies in Hartree :
|
|
3.948118E-04 3.948118E-04 4.567403E-04 6.682297E-04 6.682297E-04
|
|
1.064935E-03 1.064935E-03 1.182336E-03 1.193459E-03 1.557795E-03
|
|
1.557795E-03 1.979872E-03 1.979872E-03 2.142440E-03 2.967324E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 8.665116E+01 8.665116E+01 1.002429E+02 1.466595E+02 1.466595E+02
|
|
- 2.337262E+02 2.337262E+02 2.594929E+02 2.619340E+02 3.418966E+02
|
|
- 3.418966E+02 4.345316E+02 4.345316E+02 4.702111E+02 6.512523E+02
|
|
|
|
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
|
|
Phonon energies in Hartree :
|
|
5.224194E-04 5.568661E-04 5.568661E-04 9.454215E-04 9.454215E-04
|
|
9.736386E-04 1.287683E-03 1.287683E-03 1.544792E-03 1.688943E-03
|
|
1.688943E-03 1.922658E-03 1.922658E-03 2.035600E-03 3.179352E-03
|
|
Phonon frequencies in cm-1 :
|
|
- 1.146578E+02 1.222180E+02 1.222180E+02 2.074960E+02 2.074960E+02
|
|
- 2.136890E+02 2.826137E+02 2.826137E+02 3.390428E+02 3.706802E+02
|
|
- 3.706802E+02 4.219746E+02 4.219746E+02 4.467625E+02 6.977870E+02
|
|
|
|
================================================================================
|
|
|
|
|
|
Electronic dielectric tensor
|
|
6.74669080 -0.00000000 -0.00000000
|
|
-0.00000000 6.74669080 -0.00000000
|
|
-0.00000000 -0.00000000 6.74669080
|
|
|
|
|
|
================================================================================
|
|
|
|
Treat the second list of vectors
|
|
|
|
|
|
Phonon at Gamma, with non-analyticity in the
|
|
direction (cartesian coordinates) 0.00000 0.00000 1.00000
|
|
Phonon energies in Hartree :
|
|
-9.994874E-04 -9.994874E-04 0.000000E+00 0.000000E+00 0.000000E+00
|
|
7.236847E-04 7.548253E-04 7.548253E-04 1.280754E-03 1.280754E-03
|
|
1.280754E-03 2.028576E-03 2.065630E-03 2.065630E-03 2.875634E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -2.193621E+02 -2.193621E+02 0.000000E+00 0.000000E+00 0.000000E+00
|
|
- 1.588304E+02 1.656650E+02 1.656650E+02 2.810929E+02 2.810929E+02
|
|
- 2.810929E+02 4.452209E+02 4.533533E+02 4.533533E+02 6.311288E+02
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.3
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.142 and wall time 0.258 sec
|
|
|
|
anaddb : the run completed succesfully.
|