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.Version 10.1.4.5 of ANADDB, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ANADDB comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h08 )
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
dieflag 2
ifcflag 1
Miscellaneous information :
asr 1
Interatomic Force Constants Inputs :
dipdip 1
dipqua 1
quadqu 1
ifcana 1
ifcout 21
natifc 2
atifc 2 3
Description of grid 1 :
brav -1
ngqpt 2 2 2
nqshft 2
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
First list of wavevector (reduced coord.) :
nph1l 7
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
1.25000000E-01 1.25000000E-01 1.25000000E-01 1.000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01 1.000E+00
3.75000000E-01 3.75000000E-01 3.75000000E-01 1.000E+00
Second list of wavevector (cart. coord.) :
nph2l 1
qph2l
0.00000000E+00 0.00000000E+00 1.00000000E+00 0.000E+00
================================================================================
read the DDB information and perform some checks
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.5589000 0.0000000 0.0000000 G(1)= 0.1322944 0.0000000 0.0000000
R(2)= 0.0000000 7.5589000 0.0000000 G(2)= 0.0000000 0.1322944 0.0000000
R(3)= 0.0000000 0.0000000 7.5589000 G(3)= 0.0000000 0.0000000 0.1322944
Unit cell volume ucvol= 4.3189264E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 no
2) 0.5000000 0.5000000 0.5000000 no
3) 0.5000000 0.5000000 0.0000000 no
4) 0.5000000 0.0000000 0.5000000 no
5) 0.0000000 0.5000000 0.5000000 no
DDB file with 14 blocks has been read.
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 0.012174 0.000000
1 2 -0.000000 0.000000
1 3 -0.000000 0.000000
2 1 -0.000000 0.000000
2 2 0.012174 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 -0.000000 0.000000
3 3 0.012174 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 2.736512E+00 1.217076E-27 1.097082E-27
1 2 1.371353E-27 2.736512E+00 -2.211307E-27
1 3 -1.148508E-27 1.234218E-27 2.736512E+00
2 1 7.320903E+00 6.509641E-27 -1.302785E-27
2 2 5.142574E-28 7.320903E+00 8.738090E-27
2 3 4.315476E-27 -5.108290E-27 7.320903E+00
3 1 -2.137886E+00 -1.547058E-27 2.811274E-27
3 2 1.885610E-27 -2.137886E+00 -8.613811E-28
3 3 -1.169936E-27 -3.085544E-28 -5.781644E+00
4 1 -2.137886E+00 -3.471237E-28 6.856765E-29
4 2 -8.399537E-27 -5.781644E+00 -8.613811E-28
4 3 -3.569803E-27 3.119828E-27 -2.137886E+00
5 1 -5.781644E+00 -5.832536E-27 -2.674138E-27
5 2 4.628316E-27 -2.137886E+00 -4.804021E-27
5 3 1.572770E-27 1.062799E-27 -2.137886E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.036 and twall 0.082 sec
Homogeneous q point set in the B.Z.
Grid q points : 16
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 2.50000000E-01 2.50000000E-01
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 2.50000000E-01 2.50000000E-01
5) 0.00000000E+00 5.00000000E-01 0.00000000E+00
6) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
7) 5.00000000E-01 5.00000000E-01 0.00000000E+00
8) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
9) 0.00000000E+00 0.00000000E+00 5.00000000E-01
10) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
11) 5.00000000E-01 0.00000000E+00 5.00000000E-01
12) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
13) 0.00000000E+00 5.00000000E-01 5.00000000E-01
14) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
15) 5.00000000E-01 5.00000000E-01 5.00000000E-01
16) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
The interatomic forces have been obtained
Analysis of interatomic force constants
Are given : column(1-3), the total force constant
then column(4-6), the Ewald part
then column(7-9), the short-range part
Column 1, 4 and 7 are related to the displacement
of the generic atom along x,
column 2, 5 and 8 are related to the displacement
of the generic atom along y,
column 3, 6 and 9 are related to the displacement
of the generic atom along z.
generic atom number 2
with cartesian coordinates 3.77945000E+00 3.77945000E+00 3.77945000E+00
Third atom defining local coordinates :
ib = 4 irpt = 32
1 interaction with atom 2 cell 32
with coordinates 3.779450E+00 3.779450E+00 3.779450E+00
and distance 0.000000E+00
0.15215 0.00000 0.00000 -0.27539 0.00000 0.00000 0.42754 0.00000 0.00000
0.00000 0.15215 0.00000 0.00000 -0.27539 0.00000 0.00000 0.42754 0.00000
0.00000 0.00000 0.15215 0.00000 0.00000 -0.27539 0.00000 0.00000 0.42754
Traces (and ratios) :
0.45644 -0.82618 1.28262
1.00000 -1.81006 2.81006
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
0.15215 0.00000 0.00000 -0.27539 0.00000 0.00000 0.42754 0.00000 0.00000
0.00000 0.15215 0.00000 0.00000 -0.27539 0.00000 0.00000 0.42754 0.00000
0.00000 0.00000 0.15215 0.00000 0.00000 -0.27539 0.00000 0.00000 0.42754
Ratio with respect to the (1,1) element
1.00000 0.00000 0.00000 -1.81006 0.00000 0.00000 2.81006 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 -1.81006 0.00000 0.00000 2.81006 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000 -1.81006 0.00000 0.00000 2.81006
2 interaction with atom 3 cell 32
with coordinates 3.779450E+00 3.779450E+00 0.000000E+00
and distance 3.779450E+00
-0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 0.00000 24.81561 0.00000 0.00000 -23.81561 -0.00000 0.00000
-0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 -0.00000 2.33057 0.00000
0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 0.00000 2.33057
3 interaction with atom 4 cell 32
with coordinates 3.779450E+00 0.000000E+00 3.779450E+00
and distance 3.779450E+00
-0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000 0.00000
0.00000 0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 -0.00000 24.81561 0.00000 0.00000 -23.81561 -0.00000 -0.00000
-0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 -0.00000 2.33057 0.00000
-0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 -0.00000 0.00000 2.33057
4 interaction with atom 5 cell 32
with coordinates 0.000000E+00 3.779450E+00 3.779450E+00
and distance 3.779450E+00
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 0.00000 24.81561 0.00000 0.00000 -23.81561 -0.00000 0.00000
-0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 -0.00000 2.33057 0.00000
0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 0.00000 2.33057
5 interaction with atom 3 cell 33
with coordinates 3.779450E+00 3.779450E+00 7.558900E+00
and distance 3.779450E+00
-0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 -0.00000 24.81561 0.00000 0.00000 -23.81561 -0.00000 -0.00000
-0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 -0.00000 2.33057 0.00000
-0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 -0.00000 0.00000 2.33057
6 interaction with atom 4 cell 37
with coordinates 3.779450E+00 7.558900E+00 3.779450E+00
and distance 3.779450E+00
-0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000 0.00000
0.00000 0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 0.00000 24.81561 0.00000 0.00000 -23.81561 -0.00000 0.00000
-0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 -0.00000 2.33057 0.00000
0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 0.00000 2.33057
7 interaction with atom 5 cell 49
with coordinates 7.558900E+00 3.779450E+00 3.779450E+00
and distance 3.779450E+00
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 -0.00000 24.81561 0.00000 0.00000 -23.81561 -0.00000 -0.00000
-0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 -0.00000 2.33057 0.00000
-0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 -0.00000 0.00000 2.33057
8 interaction with atom 1 cell 32
with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
and distance 6.546199E+00
-0.00063 -0.01397 -0.01397 0.00000 -0.01059 -0.01059 -0.00063 -0.00339 -0.00339
-0.01397 -0.00063 -0.01397 -0.01059 0.00000 -0.01059 -0.00339 -0.00063 -0.00339
-0.01397 -0.01397 -0.00063 -0.01059 -0.01059 0.00000 -0.00339 -0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
9 interaction with atom 1 cell 33
with coordinates 0.000000E+00 0.000000E+00 7.558900E+00
and distance 6.546199E+00
-0.00063 -0.01397 0.01397 0.00000 -0.01059 0.01059 -0.00063 -0.00339 0.00339
-0.01397 -0.00063 0.01397 -0.01059 0.00000 0.01059 -0.00339 -0.00063 0.00339
0.01397 0.01397 -0.00063 0.01059 0.01059 0.00000 0.00339 0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
10 interaction with atom 1 cell 37
with coordinates 0.000000E+00 7.558900E+00 0.000000E+00
and distance 6.546199E+00
-0.00063 0.01397 -0.01397 0.00000 0.01059 -0.01059 -0.00063 0.00339 -0.00339
0.01397 -0.00063 0.01397 0.01059 0.00000 0.01059 0.00339 -0.00063 0.00339
-0.01397 0.01397 -0.00063 -0.01059 0.01059 0.00000 -0.00339 0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
11 interaction with atom 1 cell 38
with coordinates 0.000000E+00 7.558900E+00 7.558900E+00
and distance 6.546199E+00
-0.00063 0.01397 0.01397 0.00000 0.01059 0.01059 -0.00063 0.00339 0.00339
0.01397 -0.00063 -0.01397 0.01059 0.00000 -0.01059 0.00339 -0.00063 -0.00339
0.01397 -0.01397 -0.00063 0.01059 -0.01059 0.00000 0.00339 -0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
12 interaction with atom 1 cell 49
with coordinates 7.558900E+00 0.000000E+00 0.000000E+00
and distance 6.546199E+00
-0.00063 0.01397 0.01397 0.00000 0.01059 0.01059 -0.00063 0.00339 0.00339
0.01397 -0.00063 -0.01397 0.01059 0.00000 -0.01059 0.00339 -0.00063 -0.00339
0.01397 -0.01397 -0.00063 0.01059 -0.01059 0.00000 0.00339 -0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
13 interaction with atom 1 cell 50
with coordinates 7.558900E+00 0.000000E+00 7.558900E+00
and distance 6.546199E+00
-0.00063 0.01397 -0.01397 0.00000 0.01059 -0.01059 -0.00063 0.00339 -0.00339
0.01397 -0.00063 0.01397 0.01059 0.00000 0.01059 0.00339 -0.00063 0.00339
-0.01397 0.01397 -0.00063 -0.01059 0.01059 0.00000 -0.00339 0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
14 interaction with atom 1 cell 53
with coordinates 7.558900E+00 7.558900E+00 0.000000E+00
and distance 6.546199E+00
-0.00063 -0.01397 0.01397 0.00000 -0.01059 0.01059 -0.00063 -0.00339 0.00339
-0.01397 -0.00063 0.01397 -0.01059 0.00000 0.01059 -0.00339 -0.00063 0.00339
0.01397 0.01397 -0.00063 0.01059 0.01059 0.00000 0.00339 0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
15 interaction with atom 1 cell 54
with coordinates 7.558900E+00 7.558900E+00 7.558900E+00
and distance 6.546199E+00
-0.00063 -0.01397 -0.01397 0.00000 -0.01059 -0.01059 -0.00063 -0.00339 -0.00339
-0.01397 -0.00063 -0.01397 -0.01059 0.00000 -0.01059 -0.00339 -0.00063 -0.00339
-0.01397 -0.01397 -0.00063 -0.01059 -0.01059 0.00000 -0.00339 -0.00339 -0.00063
Traces (and ratios) :
-0.00188 0.00000 -0.00188
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
-0.02857 0.00000 0.00000 -0.02117 0.00000 0.00000 -0.00740 0.00000 0.00000
0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276 0.00000
0.00000 0.00000 0.01335 0.00000 0.00000 0.01059 0.00000 0.00000 0.00276
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.74094 0.00000 0.00000 0.25906 0.00000 0.00000
0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660 0.00000
0.00000 0.00000 -0.46707 0.00000 0.00000 -0.37047 0.00000 0.00000 -0.09660
16 interaction with atom 2 cell 15
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 27
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 31
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 33
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 37
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 49
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 = 31
1 interaction with atom 3 cell 32
with coordinates 3.779450E+00 3.779450E+00 0.000000E+00
and distance 0.000000E+00
0.06807 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00881 0.00000 0.00000
0.00000 0.06807 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00881 0.00000
0.00000 0.00000 0.12741 0.00000 0.00000 -0.35314 0.00000 0.00000 0.48055
Traces (and ratios) :
0.26354 -0.19939 0.46293
1.00000 -0.75658 1.75658
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
0.06807 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00881 0.00000 0.00000
0.00000 0.12741 0.00000 0.00000 -0.35314 0.00000 0.00000 0.48055 0.00000
0.00000 0.00000 0.06807 0.00000 0.00000 0.07688 0.00000 0.00000 -0.00881
Ratio with respect to the (1,1) element
1.00000 0.00000 0.00000 1.12946 0.00000 0.00000 -0.12946 0.00000 0.00000
0.00000 1.87183 0.00000 0.00000 -5.18828 0.00000 0.00000 7.06011 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000 1.12946 0.00000 0.00000 -0.12946
2 interaction with atom 2 cell 31
with coordinates 3.779450E+00 3.779450E+00 -3.779450E+00
and distance 3.779450E+00
-0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 0.00000 -0.00000 24.81561 0.00000 0.00000 -23.81561 0.00000 -0.00000
0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 0.00000 2.33057 0.00000
-0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 -0.00000 0.00000 2.33057
3 interaction with atom 2 cell 32
with coordinates 3.779450E+00 3.779450E+00 3.779450E+00
and distance 3.779450E+00
-0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305
Traces (and ratios) :
-0.03292 0.14648 -0.17940
1.00000 -4.44942 5.44942
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
0.00937 0.00000 0.00000 0.23242 0.00000 0.00000 -0.22305 0.00000 0.00000
0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183 0.00000
0.00000 0.00000 -0.02114 0.00000 0.00000 -0.04297 0.00000 0.00000 0.02183
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 24.81561 0.00000 0.00000 -23.81561 0.00000 0.00000
0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 0.00000 2.33057 0.00000
0.00000 0.00000 -2.25748 0.00000 0.00000 -4.58805 0.00000 0.00000 2.33057
4 interaction with atom 4 cell 31
with coordinates 3.779450E+00 0.000000E+00 -3.779450E+00
and distance 5.344949E+00
0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000 0.00000
0.00000 -0.00869 -0.02743 0.00000 -0.00600 -0.04867 0.00000 -0.00269 0.02124
0.00000 -0.01193 -0.00869 0.00000 -0.00665 -0.00600 0.00000 -0.00528 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 0.00000 -0.18626 0.46717 0.00000
0.27316 -0.38725 0.00000 0.74033 -0.76344 0.00000 -0.46717 0.37620 0.00000
0.00000 0.00000 -0.13107 0.00000 0.00000 -0.15635 0.00000 0.00000 0.02528
5 interaction with atom 5 cell 31
with coordinates 0.000000E+00 3.779450E+00 -3.779450E+00
and distance 5.344949E+00
-0.00869 0.00000 -0.02743 -0.00600 0.00000 -0.04867 -0.00269 0.00000 0.02124
0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000
-0.01193 0.00000 -0.00869 -0.00665 0.00000 -0.00600 -0.00528 0.00000 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 0.00000 -0.18626 0.46717 0.00000
0.27316 -0.38725 0.00000 0.74033 -0.76344 0.00000 -0.46717 0.37620 0.00000
0.00000 0.00000 -0.13107 0.00000 0.00000 -0.15635 0.00000 0.00000 0.02528
6 interaction with atom 1 cell 32
with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
and distance 5.344949E+00
-0.00235 0.00191 0.00000 0.00284 0.00852 0.00000 -0.00519 -0.00661 0.00000
0.00191 -0.00235 0.00000 0.00852 0.00284 0.00000 -0.00661 -0.00519 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Traces (and ratios) :
-0.01555 -0.00968 -0.00587
1.00000 0.62258 0.37742
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
-0.00044 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01180 0.00000 0.00000
0.00000 -0.00426 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00142 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -25.65686 0.00000 0.00000 26.65686 0.00000 0.00000
0.00000 9.62892 0.00000 0.00000 12.82843 0.00000 0.00000 -3.19952 0.00000
0.00000 0.00000 24.49013 0.00000 0.00000 34.69288 0.00000 0.00000-10.20275
7 interaction with atom 4 cell 32
with coordinates 3.779450E+00 0.000000E+00 3.779450E+00
and distance 5.344949E+00
0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000 0.00000
0.00000 -0.00869 0.02743 0.00000 -0.00600 0.04867 0.00000 -0.00269 -0.02124
0.00000 0.01193 -0.00869 0.00000 0.00665 -0.00600 0.00000 0.00528 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 -0.00000 -0.18626 0.46717 0.00000
0.27316 -0.38725 -0.00000 0.74033 -0.76344 -0.00000 -0.46717 0.37620 0.00000
0.00000 -0.00000 -0.13107 0.00000 -0.00000 -0.15635 -0.00000 0.00000 0.02528
8 interaction with atom 5 cell 32
with coordinates 0.000000E+00 3.779450E+00 3.779450E+00
and distance 5.344949E+00
-0.00869 0.00000 0.02743 -0.00600 0.00000 0.04867 -0.00269 0.00000 -0.02124
0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000
0.01193 0.00000 -0.00869 0.00665 0.00000 -0.00600 0.00528 0.00000 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 0.00000 -0.18626 0.46717 -0.00000
0.27316 -0.38725 0.00000 0.74033 -0.76344 0.00000 -0.46717 0.37620 -0.00000
0.00000 0.00000 -0.13107 -0.00000 0.00000 -0.15635 0.00000 -0.00000 0.02528
9 interaction with atom 4 cell 36
with coordinates 3.779450E+00 7.558900E+00 -3.779450E+00
and distance 5.344949E+00
0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000 0.00000
0.00000 -0.00869 0.02743 0.00000 -0.00600 0.04867 0.00000 -0.00269 -0.02124
0.00000 0.01193 -0.00869 0.00000 0.00665 -0.00600 0.00000 0.00528 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 -0.00000 -0.18626 0.46717 0.00000
0.27316 -0.38725 -0.00000 0.74033 -0.76344 -0.00000 -0.46717 0.37620 0.00000
0.00000 -0.00000 -0.13107 0.00000 -0.00000 -0.15635 -0.00000 0.00000 0.02528
10 interaction with atom 1 cell 37
with coordinates 0.000000E+00 7.558900E+00 0.000000E+00
and distance 5.344949E+00
-0.00235 -0.00191 0.00000 0.00284 -0.00852 0.00000 -0.00519 0.00661 0.00000
-0.00191 -0.00235 0.00000 -0.00852 0.00284 0.00000 0.00661 -0.00519 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Traces (and ratios) :
-0.01555 -0.00968 -0.00587
1.00000 0.62258 0.37742
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
-0.00044 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01180 0.00000 0.00000
0.00000 -0.00426 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00142 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -25.65686 0.00000 0.00000 26.65686 0.00000 0.00000
0.00000 9.62892 0.00000 0.00000 12.82843 0.00000 0.00000 -3.19952 0.00000
0.00000 0.00000 24.49013 0.00000 0.00000 34.69288 0.00000 0.00000-10.20275
11 interaction with atom 4 cell 37
with coordinates 3.779450E+00 7.558900E+00 3.779450E+00
and distance 5.344949E+00
0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000 0.00000
0.00000 -0.00869 -0.02743 0.00000 -0.00600 -0.04867 0.00000 -0.00269 0.02124
0.00000 -0.01193 -0.00869 0.00000 -0.00665 -0.00600 0.00000 -0.00528 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 0.00000 -0.18626 0.46717 0.00000
0.27316 -0.38725 0.00000 0.74033 -0.76344 0.00000 -0.46717 0.37620 0.00000
0.00000 0.00000 -0.13107 0.00000 0.00000 -0.15635 0.00000 0.00000 0.02528
12 interaction with atom 5 cell 48
with coordinates 7.558900E+00 3.779450E+00 -3.779450E+00
and distance 5.344949E+00
-0.00869 0.00000 0.02743 -0.00600 0.00000 0.04867 -0.00269 0.00000 -0.02124
0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000
0.01193 0.00000 -0.00869 0.00665 0.00000 -0.00600 0.00528 0.00000 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 0.00000 -0.18626 0.46717 -0.00000
0.27316 -0.38725 0.00000 0.74033 -0.76344 0.00000 -0.46717 0.37620 -0.00000
0.00000 0.00000 -0.13107 -0.00000 0.00000 -0.15635 0.00000 -0.00000 0.02528
13 interaction with atom 1 cell 49
with coordinates 7.558900E+00 0.000000E+00 0.000000E+00
and distance 5.344949E+00
-0.00235 -0.00191 0.00000 0.00284 -0.00852 0.00000 -0.00519 0.00661 0.00000
-0.00191 -0.00235 0.00000 -0.00852 0.00284 0.00000 0.00661 -0.00519 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Traces (and ratios) :
-0.01555 -0.00968 -0.00587
1.00000 0.62258 0.37742
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
-0.00044 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01180 0.00000 0.00000
0.00000 -0.00426 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00142 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Ratio with respect to the longitudinal ifc
1.00000 0.00000 -0.00000 -25.65686 0.00000 0.00000 26.65686 0.00000 -0.00000
0.00000 9.62892 0.00000 0.00000 12.82843 0.00000 0.00000 -3.19952 0.00000
-0.00000 0.00000 24.49013 0.00000 0.00000 34.69288 -0.00000 0.00000-10.20275
14 interaction with atom 5 cell 49
with coordinates 7.558900E+00 3.779450E+00 3.779450E+00
and distance 5.344949E+00
-0.00869 0.00000 -0.02743 -0.00600 0.00000 -0.04867 -0.00269 0.00000 0.02124
0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072 0.00000
-0.01193 0.00000 -0.00869 -0.00665 0.00000 -0.00600 -0.00528 0.00000 -0.00269
Traces (and ratios) :
-0.01367 -0.00756 -0.00611
1.00000 0.55321 0.44679
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
-0.02838 0.00775 0.00000 -0.03366 0.02101 0.00000 0.00529 -0.01326 0.00000
-0.00775 0.01099 0.00000 -0.02101 0.02166 0.00000 0.01326 -0.01068 0.00000
0.00000 0.00000 0.00372 0.00000 0.00000 0.00444 0.00000 0.00000 -0.00072
Ratio with respect to the longitudinal ifc
1.00000 -0.27316 0.00000 1.18626 -0.74033 0.00000 -0.18626 0.46717 0.00000
0.27316 -0.38725 0.00000 0.74033 -0.76344 0.00000 -0.46717 0.37620 0.00000
0.00000 0.00000 -0.13107 0.00000 0.00000 -0.15635 0.00000 0.00000 0.02528
15 interaction with atom 1 cell 53
with coordinates 7.558900E+00 7.558900E+00 0.000000E+00
and distance 5.344949E+00
-0.00235 0.00191 0.00000 0.00284 0.00852 0.00000 -0.00519 -0.00661 0.00000
0.00191 -0.00235 0.00000 0.00852 0.00284 0.00000 -0.00661 -0.00519 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Traces (and ratios) :
-0.01555 -0.00968 -0.00587
1.00000 0.62258 0.37742
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
-0.00044 0.00000 0.00000 0.01136 0.00000 0.00000 -0.01180 0.00000 0.00000
0.00000 -0.00426 0.00000 0.00000 -0.00568 0.00000 0.00000 0.00142 0.00000
0.00000 0.00000 -0.01084 0.00000 0.00000 -0.01536 0.00000 0.00000 0.00452
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -25.65686 0.00000 0.00000 26.65686 0.00000 0.00000
0.00000 9.62892 0.00000 0.00000 12.82843 0.00000 0.00000 -3.19952 0.00000
0.00000 0.00000 24.49013 0.00000 0.00000 34.69288 0.00000 0.00000-10.20275
16 interaction with atom 3 cell 15
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 27
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 31
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 33
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 37
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 49
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 :
-6.995615E-04 -6.995615E-04 3.138106E-04 3.138106E-04 4.736328E-04
8.345519E-04 8.345519E-04 8.351466E-04 1.239300E-03 1.407055E-03
1.407055E-03 2.039255E-03 2.039255E-03 2.094081E-03 2.924570E-03
Phonon frequencies in cm-1 :
- -1.535360E+02 -1.535360E+02 6.887347E+01 6.887347E+01 1.039504E+02
- 1.831630E+02 1.831630E+02 1.832935E+02 2.719950E+02 3.088129E+02
- 3.088129E+02 4.475647E+02 4.475647E+02 4.595976E+02 6.418689E+02
Speed of sound for this q and mode:
in atomic units: 0.1743715980E-02
in units km/s: 3.81471
Partial Debye temperature for this q and mode:
in atomic units: 0.8991541359E-03
in SI units K : 283.93008
Speed of sound for this q and mode:
in atomic units: 0.1743715980E-02
in units km/s: 3.81471
Partial Debye temperature for this q and mode:
in atomic units: 0.8991541359E-03
in SI units K : 283.93008
Speed of sound for this q and mode:
in atomic units: 0.2631781958E-02
in units km/s: 5.75753
Partial Debye temperature for this q and mode:
in atomic units: 0.1357088918E-02
in SI units K : 428.53428
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
Phonon energies in Hartree :
4.380890E-04 4.380890E-04 4.779399E-04 8.659147E-04 8.659147E-04
1.007914E-03 1.007914E-03 1.113100E-03 1.263749E-03 1.631553E-03
1.631553E-03 1.949237E-03 1.949237E-03 2.128299E-03 3.094773E-03
Phonon frequencies in cm-1 :
- 9.614941E+01 9.614941E+01 1.048957E+02 1.900463E+02 1.900463E+02
- 2.212115E+02 2.212115E+02 2.442973E+02 2.773608E+02 3.580844E+02
- 3.580844E+02 4.278081E+02 4.278081E+02 4.671077E+02 6.792242E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
Phonon energies in Hartree :
5.247422E-04 5.523743E-04 5.523743E-04 9.293754E-04 9.293754E-04
9.319381E-04 1.391102E-03 1.391102E-03 1.583420E-03 1.702044E-03
1.702044E-03 1.891617E-03 1.891617E-03 2.023120E-03 3.238524E-03
Phonon frequencies in cm-1 :
- 1.151676E+02 1.212321E+02 1.212321E+02 2.039743E+02 2.039743E+02
- 2.045368E+02 3.053116E+02 3.053116E+02 3.475206E+02 3.735556E+02
- 3.735556E+02 4.151619E+02 4.151619E+02 4.440234E+02 7.107739E+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= 0.2 wall= 0.2
================================================================================
+Total cpu time 0.186 and wall time 0.232 sec
anaddb : the run completed succesfully.
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