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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 4
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
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)= 7.7857000 0.0000000 0.0000000 G(1)= 0.1284406 0.0000000 0.0000000
R(2)= 0.0000000 7.7857000 0.0000000 G(2)= 0.0000000 0.1284406 0.0000000
R(3)= 0.0000000 0.0000000 7.7857000 G(3)= 0.0000000 0.0000000 0.1284406
Unit cell volume ucvol= 4.7194675E+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 7 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 0.134899 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.134899 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.134899 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 3.903178E+00 0.000000E+00 0.000000E+00
1 2 0.000000E+00 3.903178E+00 0.000000E+00
1 3 0.000000E+00 0.000000E+00 3.903178E+00
2 1 5.887107E+00 0.000000E+00 0.000000E+00
2 2 0.000000E+00 5.887107E+00 0.000000E+00
2 3 0.000000E+00 0.000000E+00 5.887107E+00
3 1 -2.490545E+00 0.000000E+00 0.000000E+00
3 2 0.000000E+00 -2.490545E+00 0.000000E+00
3 3 0.000000E+00 0.000000E+00 -4.809195E+00
4 1 -2.490545E+00 0.000000E+00 0.000000E+00
4 2 0.000000E+00 -4.809195E+00 0.000000E+00
4 3 0.000000E+00 0.000000E+00 -2.490545E+00
5 1 -4.809195E+00 0.000000E+00 0.000000E+00
5 2 0.000000E+00 -2.490545E+00 0.000000E+00
5 3 0.000000E+00 0.000000E+00 -2.490545E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.031 and twall 0.037 sec
Homogeneous q point set in the B.Z.
Grid q points : 32
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 0.00000000E+00 2.50000000E-01 2.50000000E-01
3) 2.50000000E-01 0.00000000E+00 2.50000000E-01
4) 2.50000000E-01 2.50000000E-01 0.00000000E+00
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00
6) 5.00000000E-01 2.50000000E-01 2.50000000E-01
7) -2.50000000E-01 0.00000000E+00 2.50000000E-01
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
11) 2.50000000E-01 5.00000000E-01 2.50000000E-01
12) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
13) 5.00000000E-01 5.00000000E-01 0.00000000E+00
14) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
15) -2.50000000E-01 5.00000000E-01 2.50000000E-01
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 5.00000000E-01
18) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
19) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
20) 2.50000000E-01 2.50000000E-01 5.00000000E-01
21) 5.00000000E-01 0.00000000E+00 5.00000000E-01
22) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
23) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 5.00000000E-01
25) 0.00000000E+00 5.00000000E-01 5.00000000E-01
26) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
27) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
28) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
29) 5.00000000E-01 5.00000000E-01 5.00000000E-01
30) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
31) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 5.00000000E-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 3.89285000E+00 3.89285000E+00 3.89285000E+00
Third atom defining local coordinates :
ib = 4 irpt = 47
1 interaction with atom 2 cell 47
with coordinates 3.892850E+00 3.892850E+00 3.892850E+00
and distance 0.000000E+00
0.22953 0.00000 0.00000 -0.12479 0.00000 0.00000 0.35433 0.00000 0.00000
0.00000 0.22953 0.00000 0.00000 -0.12479 0.00000 0.00000 0.35433 0.00000
0.00000 0.00000 0.22953 0.00000 0.00000 -0.12479 0.00000 0.00000 0.35433
Traces (and ratios) :
0.68860 -0.37438 1.06298
1.00000 -0.54368 1.54368
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
0.22953 0.00000 0.00000 -0.12479 0.00000 0.00000 0.35433 0.00000 0.00000
0.00000 0.22953 0.00000 0.00000 -0.12479 0.00000 0.00000 0.35433 0.00000
0.00000 0.00000 0.22953 0.00000 0.00000 -0.12479 0.00000 0.00000 0.35433
Ratio with respect to the (1,1) element
1.00000 0.00000 0.00000 -0.54368 0.00000 0.00000 1.54368 0.00000 0.00000
0.00000 1.00000 0.00000 0.00000 -0.54368 0.00000 0.00000 1.54368 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000 -0.54368 0.00000 0.00000 1.54368
2 interaction with atom 3 cell 47
with coordinates 3.892850E+00 3.892850E+00 0.000000E+00
and distance 3.892850E+00
-0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603
Traces (and ratios) :
-0.08844 0.06637 -0.15481
1.00000 -0.75051 1.75051
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461 0.00000
0.00000 0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461
3 interaction with atom 4 cell 47
with coordinates 3.892850E+00 0.000000E+00 3.892850E+00
and distance 3.892850E+00
-0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000 0.00000
0.00000 -0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Traces (and ratios) :
-0.08844 0.06637 -0.15481
1.00000 -0.75051 1.75051
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461 0.00000
0.00000 0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461
4 interaction with atom 5 cell 47
with coordinates 0.000000E+00 3.892850E+00 3.892850E+00
and distance 3.892850E+00
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Traces (and ratios) :
-0.08844 0.06637 -0.15481
1.00000 -0.75051 1.75051
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461 0.00000
0.00000 0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461
5 interaction with atom 3 cell 48
with coordinates 3.892850E+00 3.892850E+00 7.785700E+00
and distance 3.892850E+00
-0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603
Traces (and ratios) :
-0.08844 0.06637 -0.15481
1.00000 -0.75051 1.75051
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461 0.00000
0.00000 0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461
6 interaction with atom 4 cell 52
with coordinates 3.892850E+00 7.785700E+00 3.892850E+00
and distance 3.892850E+00
-0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000 0.00000
0.00000 -0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Traces (and ratios) :
-0.08844 0.06637 -0.15481
1.00000 -0.75051 1.75051
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461 0.00000
0.00000 0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461
7 interaction with atom 5 cell 70
with coordinates 7.785700E+00 3.892850E+00 3.892850E+00
and distance 3.892850E+00
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Traces (and ratios) :
-0.08844 0.06637 -0.15481
1.00000 -0.75051 1.75051
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461 0.00000
0.00000 0.00000 0.14686 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37461
8 interaction with atom 1 cell 47
with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
and distance 6.742614E+00
0.00059 -0.01387 -0.01387 0.00000 -0.01075 -0.01075 0.00059 -0.00312 -0.00312
-0.01387 0.00059 -0.01387 -0.01075 0.00000 -0.01075 -0.00312 0.00059 -0.00312
-0.01387 -0.01387 0.00059 -0.01075 -0.01075 0.00000 -0.00312 -0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
9 interaction with atom 1 cell 48
with coordinates 0.000000E+00 0.000000E+00 7.785700E+00
and distance 6.742614E+00
0.00059 -0.01387 0.01387 0.00000 -0.01075 0.01075 0.00059 -0.00312 0.00312
-0.01387 0.00059 0.01387 -0.01075 0.00000 0.01075 -0.00312 0.00059 0.00312
0.01387 0.01387 0.00059 0.01075 0.01075 0.00000 0.00312 0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
10 interaction with atom 1 cell 52
with coordinates 0.000000E+00 7.785700E+00 0.000000E+00
and distance 6.742614E+00
0.00059 0.01387 -0.01387 0.00000 0.01075 -0.01075 0.00059 0.00312 -0.00312
0.01387 0.00059 0.01387 0.01075 0.00000 0.01075 0.00312 0.00059 0.00312
-0.01387 0.01387 0.00059 -0.01075 0.01075 0.00000 -0.00312 0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
11 interaction with atom 1 cell 53
with coordinates 0.000000E+00 7.785700E+00 7.785700E+00
and distance 6.742614E+00
0.00059 0.01387 0.01387 0.00000 0.01075 0.01075 0.00059 0.00312 0.00312
0.01387 0.00059 -0.01387 0.01075 0.00000 -0.01075 0.00312 0.00059 -0.00312
0.01387 -0.01387 0.00059 0.01075 -0.01075 0.00000 0.00312 -0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
12 interaction with atom 1 cell 70
with coordinates 7.785700E+00 0.000000E+00 0.000000E+00
and distance 6.742614E+00
0.00059 0.01387 0.01387 0.00000 0.01075 0.01075 0.00059 0.00312 0.00312
0.01387 0.00059 -0.01387 0.01075 0.00000 -0.01075 0.00312 0.00059 -0.00312
0.01387 -0.01387 0.00059 0.01075 -0.01075 0.00000 0.00312 -0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
13 interaction with atom 1 cell 71
with coordinates 7.785700E+00 0.000000E+00 7.785700E+00
and distance 6.742614E+00
0.00059 0.01387 -0.01387 0.00000 0.01075 -0.01075 0.00059 0.00312 -0.00312
0.01387 0.00059 0.01387 0.01075 0.00000 0.01075 0.00312 0.00059 0.00312
-0.01387 0.01387 0.00059 -0.01075 0.01075 0.00000 -0.00312 0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
14 interaction with atom 1 cell 75
with coordinates 7.785700E+00 7.785700E+00 0.000000E+00
and distance 6.742614E+00
0.00059 -0.01387 0.01387 0.00000 -0.01075 0.01075 0.00059 -0.00312 0.00312
-0.01387 0.00059 0.01387 -0.01075 0.00000 0.01075 -0.00312 0.00059 0.00312
0.01387 0.01387 0.00059 0.01075 0.01075 0.00000 0.00312 0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
15 interaction with atom 1 cell 76
with coordinates 7.785700E+00 7.785700E+00 7.785700E+00
and distance 6.742614E+00
0.00059 -0.01387 -0.01387 0.00000 -0.01075 -0.01075 0.00059 -0.00312 -0.00312
-0.01387 0.00059 -0.01387 -0.01075 0.00000 -0.01075 -0.00312 0.00059 -0.00312
-0.01387 -0.01387 0.00059 -0.01075 -0.01075 0.00000 -0.00312 -0.00312 0.00059
Traces (and ratios) :
0.00176 0.00000 0.00176
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
-0.02716 0.00000 0.00000 -0.02150 0.00000 0.00000 -0.00566 0.00000 0.00000
0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371 0.00000
0.00000 0.00000 0.01446 0.00000 0.00000 0.01075 0.00000 0.00000 0.00371
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.79171 0.00000 0.00000 0.20829 0.00000 0.00000
0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656 0.00000
0.00000 0.00000 -0.53241 0.00000 0.00000 -0.39586 0.00000 0.00000 -0.13656
16 interaction with atom 2 cell 24
with coordinates -3.892850E+00 3.892850E+00 3.892850E+00
and distance 7.785700E+00
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Traces (and ratios) :
-0.03811 0.00000 -0.03811
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
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.41806 0.00000 0.00000 0.58194 0.00000 0.00000
0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718 0.00000
0.00000 0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718
17 interaction with atom 2 cell 42
with coordinates 3.892850E+00 -3.892850E+00 3.892850E+00
and distance 7.785700E+00
0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000 0.00000
0.00000 -0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Traces (and ratios) :
-0.03811 0.00000 -0.03811
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
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.41806 0.00000 0.00000 0.58194 0.00000 0.00000
0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718 0.00000
0.00000 0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718
18 interaction with atom 2 cell 46
with coordinates 3.892850E+00 3.892850E+00 -3.892850E+00
and distance 7.785700E+00
0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 -0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932
Traces (and ratios) :
-0.03811 0.00000 -0.03811
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
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.41806 0.00000 0.00000 0.58194 0.00000 0.00000
0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718 0.00000
0.00000 0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718
19 interaction with atom 2 cell 48
with coordinates 3.892850E+00 3.892850E+00 1.167855E+01
and distance 7.785700E+00
0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 -0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932
Traces (and ratios) :
-0.03811 0.00000 -0.03811
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
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.41806 0.00000 0.00000 0.58194 0.00000 0.00000
0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718 0.00000
0.00000 0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718
20 interaction with atom 2 cell 52
with coordinates 3.892850E+00 1.167855E+01 3.892850E+00
and distance 7.785700E+00
0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000 0.00000
0.00000 -0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Traces (and ratios) :
-0.03811 0.00000 -0.03811
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
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.41806 0.00000 0.00000 0.58194 0.00000 0.00000
0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718 0.00000
0.00000 0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718
21 interaction with atom 2 cell 70
with coordinates 1.167855E+01 3.892850E+00 3.892850E+00
and distance 7.785700E+00
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Traces (and ratios) :
-0.03811 0.00000 -0.03811
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
-0.05039 0.00000 0.00000 -0.02107 0.00000 0.00000 -0.02932 0.00000 0.00000
0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439 0.00000
0.00000 0.00000 0.00614 0.00000 0.00000 0.01053 0.00000 0.00000 -0.00439
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.41806 0.00000 0.00000 0.58194 0.00000 0.00000
0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718 0.00000
0.00000 0.00000 -0.12186 0.00000 0.00000 -0.20903 0.00000 0.00000 0.08718
generic atom number 3
with cartesian coordinates 3.89285000E+00 3.89285000E+00 0.00000000E+00
Third atom defining local coordinates :
ib = 4 irpt = 46
1 interaction with atom 3 cell 47
with coordinates 3.892850E+00 3.892850E+00 0.000000E+00
and distance 0.000000E+00
0.01673 0.00000 0.00000 0.05365 0.00000 0.00000 -0.03692 0.00000 0.00000
0.00000 0.01673 0.00000 0.00000 0.05365 0.00000 0.00000 -0.03692 0.00000
0.00000 0.00000 0.27570 0.00000 0.00000 -0.17784 0.00000 0.00000 0.45354
Traces (and ratios) :
0.30916 -0.07053 0.37969
1.00000 -0.22813 1.22813
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
0.01673 0.00000 0.00000 0.05365 0.00000 0.00000 -0.03692 0.00000 0.00000
0.00000 0.27570 0.00000 0.00000 -0.17784 0.00000 0.00000 0.45354 0.00000
0.00000 0.00000 0.01673 0.00000 0.00000 0.05365 0.00000 0.00000 -0.03692
Ratio with respect to the (1,1) element
1.00000 0.00000 0.00000 3.20700 0.00000 0.00000 -2.20700 0.00000 0.00000
0.00000 16.47897 0.00000 0.00000-10.62961 0.00000 0.00000 27.10857 0.00000
0.00000 0.00000 1.00000 0.00000 0.00000 3.20700 0.00000 0.00000 -2.20700
2 interaction with atom 2 cell 46
with coordinates 3.892850E+00 3.892850E+00 -3.892850E+00
and distance 3.892850E+00
-0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603
Traces (and ratios) :
-0.08844 0.06637 -0.15482
1.00000 -0.75049 1.75049
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14688 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37459 0.00000
0.00000 0.00000 0.14688 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37459
3 interaction with atom 2 cell 47
with coordinates 3.892850E+00 3.892850E+00 3.892850E+00
and distance 3.892850E+00
-0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603
Traces (and ratios) :
-0.08844 0.06637 -0.15482
1.00000 -0.75049 1.75049
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
-0.06836 0.00000 0.00000 0.13767 0.00000 0.00000 -0.20603 0.00000 0.00000
0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561 0.00000
0.00000 0.00000 -0.01004 0.00000 0.00000 -0.03565 0.00000 0.00000 0.02561
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 -2.01390 0.00000 0.00000 3.01390 0.00000 0.00000
0.00000 0.14688 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37459 0.00000
0.00000 0.00000 0.14688 0.00000 0.00000 0.52147 0.00000 0.00000 -0.37459
4 interaction with atom 4 cell 46
with coordinates 3.892850E+00 0.000000E+00 -3.892850E+00
and distance 5.505321E+00
0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000 0.00000
0.00000 -0.00643 -0.02267 0.00000 -0.00515 -0.02982 0.00000 -0.00128 0.00715
0.00000 -0.01098 -0.00643 0.00000 -0.00800 -0.00515 0.00000 -0.00298 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
5 interaction with atom 5 cell 46
with coordinates 0.000000E+00 3.892850E+00 -3.892850E+00
and distance 5.505321E+00
-0.00643 0.00000 -0.02267 -0.00515 0.00000 -0.02982 -0.00128 0.00000 0.00715
0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000
-0.01098 0.00000 -0.00643 -0.00800 0.00000 -0.00515 -0.00298 0.00000 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
6 interaction with atom 1 cell 47
with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
and distance 5.505321E+00
0.00414 0.00947 0.00000 0.00418 0.01253 0.00000 -0.00004 -0.00306 0.00000
0.00947 0.00414 0.00000 0.01253 0.00418 0.00000 -0.00306 -0.00004 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Traces (and ratios) :
-0.00207 -0.00778 0.00571
1.00000 3.76482 -2.76482
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
0.01361 0.00000 0.00000 0.01671 0.00000 0.00000 -0.00310 0.00000 0.00000
0.00000 -0.00533 0.00000 0.00000 -0.00836 0.00000 0.00000 0.00302 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 1.22806 0.00000 0.00000 -0.22806 0.00000 0.00000
0.00000 -0.39194 0.00000 0.00000 -0.61403 0.00000 0.00000 0.22209 0.00000
0.00000 0.00000 -0.75990 0.00000 0.00000 -1.18568 0.00000 0.00000 0.42577
7 interaction with atom 4 cell 47
with coordinates 3.892850E+00 0.000000E+00 3.892850E+00
and distance 5.505321E+00
0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000 0.00000
0.00000 -0.00643 0.02267 0.00000 -0.00515 0.02982 0.00000 -0.00128 -0.00715
0.00000 0.01098 -0.00643 0.00000 0.00800 -0.00515 0.00000 0.00298 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
8 interaction with atom 5 cell 47
with coordinates 0.000000E+00 3.892850E+00 3.892850E+00
and distance 5.505321E+00
-0.00643 0.00000 0.02267 -0.00515 0.00000 0.02982 -0.00128 0.00000 -0.00715
0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000
0.01098 0.00000 -0.00643 0.00800 0.00000 -0.00515 0.00298 0.00000 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
9 interaction with atom 4 cell 51
with coordinates 3.892850E+00 7.785700E+00 -3.892850E+00
and distance 5.505321E+00
0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000 0.00000
0.00000 -0.00643 0.02267 0.00000 -0.00515 0.02982 0.00000 -0.00128 -0.00715
0.00000 0.01098 -0.00643 0.00000 0.00800 -0.00515 0.00000 0.00298 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
10 interaction with atom 1 cell 52
with coordinates 0.000000E+00 7.785700E+00 0.000000E+00
and distance 5.505321E+00
0.00414 -0.00947 0.00000 0.00418 -0.01253 0.00000 -0.00004 0.00306 0.00000
-0.00947 0.00414 0.00000 -0.01253 0.00418 0.00000 0.00306 -0.00004 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Traces (and ratios) :
-0.00207 -0.00778 0.00571
1.00000 3.76482 -2.76482
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
0.01361 0.00000 0.00000 0.01671 0.00000 0.00000 -0.00310 0.00000 0.00000
0.00000 -0.00533 0.00000 0.00000 -0.00836 0.00000 0.00000 0.00302 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 1.22806 0.00000 0.00000 -0.22806 0.00000 0.00000
0.00000 -0.39194 0.00000 0.00000 -0.61403 0.00000 0.00000 0.22209 0.00000
0.00000 0.00000 -0.75990 0.00000 0.00000 -1.18568 0.00000 0.00000 0.42577
11 interaction with atom 4 cell 52
with coordinates 3.892850E+00 7.785700E+00 3.892850E+00
and distance 5.505321E+00
0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000 0.00000
0.00000 -0.00643 -0.02267 0.00000 -0.00515 -0.02982 0.00000 -0.00128 0.00715
0.00000 -0.01098 -0.00643 0.00000 -0.00800 -0.00515 0.00000 -0.00298 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
12 interaction with atom 5 cell 69
with coordinates 7.785700E+00 3.892850E+00 -3.892850E+00
and distance 5.505321E+00
-0.00643 0.00000 0.02267 -0.00515 0.00000 0.02982 -0.00128 0.00000 -0.00715
0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000
0.01098 0.00000 -0.00643 0.00800 0.00000 -0.00515 0.00298 0.00000 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
13 interaction with atom 1 cell 70
with coordinates 7.785700E+00 0.000000E+00 0.000000E+00
and distance 5.505321E+00
0.00414 -0.00947 0.00000 0.00418 -0.01253 0.00000 -0.00004 0.00306 0.00000
-0.00947 0.00414 0.00000 -0.01253 0.00418 0.00000 0.00306 -0.00004 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Traces (and ratios) :
-0.00207 -0.00778 0.00571
1.00000 3.76482 -2.76482
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
0.01361 0.00000 0.00000 0.01671 0.00000 0.00000 -0.00310 0.00000 0.00000
0.00000 -0.00533 0.00000 0.00000 -0.00836 0.00000 0.00000 0.00302 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 1.22806 0.00000 0.00000 -0.22806 0.00000 0.00000
0.00000 -0.39194 0.00000 0.00000 -0.61403 0.00000 0.00000 0.22209 0.00000
0.00000 0.00000 -0.75990 0.00000 0.00000 -1.18568 0.00000 0.00000 0.42577
14 interaction with atom 5 cell 70
with coordinates 7.785700E+00 3.892850E+00 3.892850E+00
and distance 5.505321E+00
-0.00643 0.00000 -0.02267 -0.00515 0.00000 -0.02982 -0.00128 0.00000 0.00715
0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154 0.00000
-0.01098 0.00000 -0.00643 -0.00800 0.00000 -0.00515 -0.00298 0.00000 -0.00128
Traces (and ratios) :
-0.00907 -0.00496 -0.00410
1.00000 0.54742 0.45258
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
-0.02325 0.00584 0.00000 -0.02406 0.01091 0.00000 0.00080 -0.00507 0.00000
-0.00584 0.01039 0.00000 -0.01091 0.01376 0.00000 0.00507 -0.00337 0.00000
0.00000 0.00000 0.00379 0.00000 0.00000 0.00533 0.00000 0.00000 -0.00154
Ratio with respect to the longitudinal ifc
1.00000 -0.25125 0.00000 1.03452 -0.46923 0.00000 -0.03452 0.21798 0.00000
0.25126 -0.44690 0.00000 0.46923 -0.59178 0.00000 -0.21797 0.14488 0.00000
0.00000 0.00000 -0.16317 0.00000 0.00000 -0.22928 0.00000 0.00000 0.06612
15 interaction with atom 1 cell 75
with coordinates 7.785700E+00 7.785700E+00 0.000000E+00
and distance 5.505321E+00
0.00414 0.00947 0.00000 0.00418 0.01253 0.00000 -0.00004 -0.00306 0.00000
0.00947 0.00414 0.00000 0.01253 0.00418 0.00000 -0.00306 -0.00004 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Traces (and ratios) :
-0.00207 -0.00778 0.00571
1.00000 3.76482 -2.76482
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
0.01361 0.00000 0.00000 0.01671 0.00000 0.00000 -0.00310 0.00000 0.00000
0.00000 -0.00533 0.00000 0.00000 -0.00836 0.00000 0.00000 0.00302 0.00000
0.00000 0.00000 -0.01034 0.00000 0.00000 -0.01614 0.00000 0.00000 0.00579
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 1.22806 0.00000 0.00000 -0.22806 0.00000 0.00000
0.00000 -0.39194 0.00000 0.00000 -0.61403 0.00000 0.00000 0.22209 0.00000
0.00000 0.00000 -0.75990 0.00000 0.00000 -1.18568 0.00000 0.00000 0.42577
16 interaction with atom 3 cell 24
with coordinates -3.892850E+00 3.892850E+00 0.000000E+00
and distance 7.785700E+00
-0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000 0.00000
0.00000 0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Traces (and ratios) :
0.00660 0.00514 0.00145
1.00000 0.77952 0.22048
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
-0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000 0.00000
0.00000 0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 3.09370 0.00000 0.00000 -2.09370 0.00000 0.00000
0.00000 -1.67022 0.00000 0.00000 -1.54685 0.00000 0.00000 -0.12336 0.00000
0.00000 0.00000 -4.74450 0.00000 0.00000 -5.76773 0.00000 0.00000 1.02323
17 interaction with atom 3 cell 42
with coordinates 3.892850E+00 -3.892850E+00 0.000000E+00
and distance 7.785700E+00
0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000 0.00000
0.00000 -0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Traces (and ratios) :
0.00660 0.00514 0.00145
1.00000 0.77952 0.22048
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
-0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000 0.00000
0.00000 0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 3.09370 0.00000 0.00000 -2.09370 0.00000 0.00000
0.00000 -1.67022 0.00000 0.00000 -1.54685 0.00000 0.00000 -0.12336 0.00000
0.00000 0.00000 -4.74450 0.00000 0.00000 -5.76773 0.00000 0.00000 1.02323
18 interaction with atom 3 cell 46
with coordinates 3.892850E+00 3.892850E+00 -7.785700E+00
and distance 7.785700E+00
-0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299 0.00000 0.00000
0.00000 -0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299 0.00000
0.00000 0.00000 -0.03625 0.00000 0.00000 -0.01406 0.00000 0.00000 -0.02219
Traces (and ratios) :
-0.03847 -0.01029 -0.02818
1.00000 0.26742 0.73258
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
-0.03625 0.00000 0.00000 -0.01406 0.00000 0.00000 -0.02219 0.00000 0.00000
0.00000 -0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299 0.00000
0.00000 0.00000 -0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.38778 0.00000 0.00000 0.61222 0.00000 0.00000
0.00000 0.03059 0.00000 0.00000 -0.05200 0.00000 0.00000 0.08259 0.00000
0.00000 0.00000 0.03059 0.00000 0.00000 -0.05200 0.00000 0.00000 0.08259
19 interaction with atom 3 cell 48
with coordinates 3.892850E+00 3.892850E+00 7.785700E+00
and distance 7.785700E+00
-0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299 0.00000 0.00000
0.00000 -0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299 0.00000
0.00000 0.00000 -0.03625 0.00000 0.00000 -0.01406 0.00000 0.00000 -0.02219
Traces (and ratios) :
-0.03847 -0.01029 -0.02818
1.00000 0.26742 0.73258
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
-0.03625 0.00000 0.00000 -0.01406 0.00000 0.00000 -0.02219 0.00000 0.00000
0.00000 -0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299 0.00000
0.00000 0.00000 -0.00111 0.00000 0.00000 0.00189 0.00000 0.00000 -0.00299
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 0.38778 0.00000 0.00000 0.61222 0.00000 0.00000
0.00000 0.03059 0.00000 0.00000 -0.05200 0.00000 0.00000 0.08259 0.00000
0.00000 0.00000 0.03059 0.00000 0.00000 -0.05200 0.00000 0.00000 0.08259
20 interaction with atom 3 cell 52
with coordinates 3.892850E+00 1.167855E+01 0.000000E+00
and distance 7.785700E+00
0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000 0.00000
0.00000 -0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Traces (and ratios) :
0.00660 0.00514 0.00145
1.00000 0.77952 0.22048
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
-0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000 0.00000
0.00000 0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 3.09370 0.00000 0.00000 -2.09370 0.00000 0.00000
0.00000 -1.67022 0.00000 0.00000 -1.54685 0.00000 0.00000 -0.12336 0.00000
0.00000 0.00000 -4.74450 0.00000 0.00000 -5.76773 0.00000 0.00000 1.02323
21 interaction with atom 3 cell 70
with coordinates 1.167855E+01 3.892850E+00 0.000000E+00
and distance 7.785700E+00
-0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000 0.00000
0.00000 0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Traces (and ratios) :
0.00660 0.00514 0.00145
1.00000 0.77952 0.22048
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
-0.00122 0.00000 0.00000 -0.00377 0.00000 0.00000 0.00255 0.00000 0.00000
0.00000 0.00204 0.00000 0.00000 0.00189 0.00000 0.00000 0.00015 0.00000
0.00000 0.00000 0.00578 0.00000 0.00000 0.00703 0.00000 0.00000 -0.00125
Ratio with respect to the longitudinal ifc
1.00000 0.00000 0.00000 3.09370 0.00000 0.00000 -2.09370 0.00000 0.00000
0.00000 -1.67022 0.00000 0.00000 -1.54685 0.00000 0.00000 -0.12336 0.00000
0.00000 0.00000 -4.74450 0.00000 0.00000 -5.76773 0.00000 0.00000 1.02323
================================================================================
Treat the first list of vectors
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-6.693346E-04 -6.693346E-04 -6.693346E-04 0.000000E+00 0.000000E+00
0.000000E+00 1.565330E-04 1.565330E-04 1.565330E-04 7.305469E-04
7.305469E-04 7.305469E-04 2.706428E-03 2.706428E-03 2.706428E-03
Phonon frequencies in cm-1 :
- -1.469020E+02 -1.469020E+02 -1.469020E+02 0.000000E+00 0.000000E+00
- 0.000000E+00 3.435503E+01 3.435503E+01 3.435503E+01 1.603365E+02
- 1.603365E+02 1.603365E+02 5.939924E+02 5.939924E+02 5.939924E+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 :
-3.057066E-04 -3.057066E-04 -1.801675E-04 -1.801675E-04 4.071033E-04
4.414379E-04 6.261979E-04 6.261979E-04 8.395572E-04 8.395572E-04
9.548363E-04 1.739923E-03 2.689523E-03 2.689523E-03 3.580833E-03
Phonon frequencies in cm-1 :
- -6.709485E+01 -6.709485E+01 -3.954221E+01 -3.954221E+01 8.934884E+01
- 9.688442E+01 1.374346E+02 1.374346E+02 1.842615E+02 1.842615E+02
- 2.095623E+02 3.818690E+02 5.902820E+02 5.902820E+02 7.859020E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
Phonon energies in Hartree :
-9.308306E-04 -4.796805E-04 -4.796805E-04 -1.284993E-04 5.286738E-04
6.374796E-04 6.374796E-04 8.795832E-04 8.795832E-04 1.449434E-03
1.449434E-03 1.573732E-03 2.669492E-03 2.944386E-03 3.818782E-03
Phonon frequencies in cm-1 :
- -2.042937E+02 -1.052777E+02 -1.052777E+02 -2.820234E+01 1.160305E+02
- 1.399106E+02 1.399106E+02 1.930462E+02 1.930462E+02 3.181140E+02
- 3.181140E+02 3.453943E+02 5.858857E+02 6.462180E+02 8.381257E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
-9.192399E-04 -9.192399E-04 -9.192399E-04 -2.942422E-04 -2.942422E-04
-2.942422E-04 1.328944E-03 1.328944E-03 1.328944E-03 1.389749E-03
1.389749E-03 1.389749E-03 2.898781E-03 2.898781E-03 3.955768E-03
Phonon frequencies in cm-1 :
- -2.017498E+02 -2.017498E+02 -2.017498E+02 -6.457870E+01 -6.457870E+01
- -6.457870E+01 2.916694E+02 2.916694E+02 2.916694E+02 3.050146E+02
- 3.050146E+02 3.050146E+02 6.362089E+02 6.362089E+02 8.681908E+02
Phonon wavevector (reduced coordinates) : 0.12500 0.12500 0.12500
Phonon energies in Hartree :
-6.125718E-04 -6.125718E-04 -2.510007E-04 1.599438E-04 1.599438E-04
2.317196E-04 5.527940E-04 5.527940E-04 5.906039E-04 8.617901E-04
8.617901E-04 1.503655E-03 2.755145E-03 2.755145E-03 3.420719E-03
Phonon frequencies in cm-1 :
- -1.344440E+02 -1.344440E+02 -5.508829E+01 3.510362E+01 3.510362E+01
- 5.085657E+01 1.213243E+02 1.213243E+02 1.296226E+02 1.891411E+02
- 1.891411E+02 3.300142E+02 6.046845E+02 6.046845E+02 7.507611E+02
Speed of sound for this q and mode:
in atomic units: 0.9154079440E-03
in units km/s: 2.00263
Partial Debye temperature for this q and mode:
in atomic units: 0.4582832773E-03
in SI units K : 144.71424
Speed of sound for this q and mode:
in atomic units: 0.9154079440E-03
in units km/s: 2.00263
Partial Debye temperature for this q and mode:
in atomic units: 0.4582832773E-03
in SI units K : 144.71424
Speed of sound for this q and mode:
in atomic units: 0.3380208185E-02
in units km/s: 7.39485
Partial Debye temperature for this q and mode:
in atomic units: 0.1692243218E-02
in SI units K : 534.36751
Phonon wavevector (reduced coordinates) : 0.25000 0.25000 0.25000
Phonon energies in Hartree :
-5.926883E-04 -5.926883E-04 -5.751221E-04 -1.866964E-04 -1.866964E-04
8.488965E-05 9.589323E-04 9.589323E-04 9.910950E-04 1.135461E-03
1.135461E-03 1.526663E-03 2.842339E-03 2.842339E-03 3.709710E-03
Phonon frequencies in cm-1 :
- -1.300800E+02 -1.300800E+02 -1.262247E+02 -4.097513E+01 -4.097513E+01
- 1.863112E+01 2.104613E+02 2.104613E+02 2.175202E+02 2.492049E+02
- 2.492049E+02 3.350638E+02 6.238214E+02 6.238214E+02 8.141873E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.37500
Phonon energies in Hartree :
-8.234160E-04 -7.855768E-04 -7.855768E-04 -2.908672E-04 -2.908672E-04
-2.203994E-04 1.230946E-03 1.230946E-03 1.254764E-03 1.323955E-03
1.323955E-03 1.440032E-03 2.889151E-03 2.889151E-03 3.905780E-03
Phonon frequencies in cm-1 :
- -1.807189E+02 -1.724142E+02 -1.724142E+02 -6.383796E+01 -6.383796E+01
- -4.837208E+01 2.701615E+02 2.701615E+02 2.753888E+02 2.905745E+02
- 2.905745E+02 3.160504E+02 6.340953E+02 6.340953E+02 8.572196E+02
================================================================================
Electronic dielectric tensor
6.97205676 -0.00000000 -0.00000000
-0.00000000 6.97205676 -0.00000000
-0.00000000 -0.00000000 6.97205676
================================================================================
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 :
-6.693346E-04 -6.693346E-04 0.000000E+00 0.000000E+00 0.000000E+00
1.565330E-04 1.565330E-04 1.565330E-04 3.686814E-04 7.305469E-04
7.305469E-04 1.458569E-03 2.706428E-03 2.706428E-03 3.278763E-03
Phonon frequencies in cm-1 :
- -1.469020E+02 -1.469020E+02 0.000000E+00 0.000000E+00 0.000000E+00
- 3.435503E+01 3.435503E+01 3.435503E+01 8.091622E+01 1.603365E+02
- 1.603365E+02 3.201188E+02 5.939924E+02 5.939924E+02 7.196054E+02
-
- Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3
================================================================================
+Total cpu time 0.251 and wall time 0.256 sec
anaddb : the run completed succesfully.
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