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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 19h06 )
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
ifcflag 1
Miscellaneous information :
asr 1
Interatomic Force Constants Inputs :
dipdip 1
dipqua 1
quadqu 1
ifcana 1
ifcout 20
natifc 1
atifc 1
Description of grid 1 :
brav 1
ngqpt 4 4 4
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+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)= 0.0000000 5.3050000 5.3050000 G(1)= -0.0942507 0.0942507 0.0942507
R(2)= 5.3050000 0.0000000 5.3050000 G(2)= 0.0942507 -0.0942507 0.0942507
R(3)= 5.3050000 5.3050000 0.0000000 G(3)= 0.0942507 0.0942507 -0.0942507
Unit cell volume ucvol= 2.9859750E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Al
2) 0.2500000 0.2500000 0.2500000 As
DDB file with 8 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 -0.022625 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.022625 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.022625 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 2.116093E+00 -7.308187E-17 -7.303644E-17
1 2 -7.308187E-17 2.116093E+00 7.312730E-17
1 3 7.308187E-17 7.308187E-17 2.116093E+00
2 1 -2.116093E+00 7.308187E-17 7.303644E-17
2 2 7.308187E-17 -2.116093E+00 -7.312730E-17
2 3 -7.308187E-17 -7.308187E-17 -2.116093E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.024 and twall 0.024 sec
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -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 1
with cartesian coordinates 0.00000000E+00 0.00000000E+00 0.00000000E+00
Third atom defining local coordinates :
ib = 2 irpt = 56
1 interaction with atom 1 cell 62
with coordinates 0.000000E+00 0.000000E+00 0.000000E+00
and distance 0.000000E+00
0.09367 -0.00000 0.00000 0.00000 0.00000 0.00000 0.09367 -0.00000 0.00000
0.00000 0.09367 -0.00000 0.00000 0.00000 0.00000 0.00000 0.09367 -0.00000
-0.00000 0.00000 0.09367 0.00000 0.00000 0.00000 -0.00000 0.00000 0.09367
Traces (and ratios) :
0.28101 0.00000 0.28101
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : -0.707107 0.707107 0.000000
Second local vector : 0.000000 -0.000000 -1.000000
Third local vector : -0.707107 -0.707107 0.000000
0.09367 0.00000 -0.00000 0.00000 0.00000 0.00000 0.09367 0.00000 -0.00000
-0.00000 0.09367 0.00000 0.00000 0.00000 0.00000 -0.00000 0.09367 0.00000
0.00000 -0.00000 0.09367 0.00000 0.00000 0.00000 0.00000 -0.00000 0.09367
Ratio with respect to the (1,1) element
1.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 1.00000 0.00000 -0.00000
-0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.00000 0.00000
0.00000 -0.00000 1.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 1.00000
2 interaction with atom 2 cell 33
with coordinates 2.652500E+00 -2.652500E+00 -2.652500E+00
and distance 4.594265E+00
-0.02306 0.01599 0.01599 0.00000 -0.00474 -0.00474 -0.02306 0.02073 0.02073
0.01599 -0.02306 -0.01599 -0.00474 0.00000 0.00474 0.02073 -0.02306 -0.02073
0.01599 -0.01599 -0.02306 -0.00474 0.00474 0.00000 0.02073 -0.02073 -0.02306
Traces (and ratios) :
-0.06917 0.00000 -0.06917
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
-0.05504 0.00000 0.00000 0.00947 0.00000 0.00000 -0.06451 0.00000 0.00000
0.00000 -0.00707 -0.00000 0.00000 -0.00474 0.00000 0.00000 -0.00233 -0.00000
-0.00000 -0.00000 -0.00707 0.00000 0.00000 -0.00474 -0.00000 -0.00000 -0.00233
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 -0.00000 -0.17211 0.00000 0.00000 1.17211 -0.00000 -0.00000
-0.00000 0.12840 0.00000 0.00000 0.08605 0.00000 -0.00000 0.04235 0.00000
0.00000 0.00000 0.12840 0.00000 0.00000 0.08605 0.00000 0.00000 0.04235
3 interaction with atom 2 cell 56
with coordinates -2.652500E+00 2.652500E+00 -2.652500E+00
and distance 4.594265E+00
-0.02306 0.01599 -0.01599 0.00000 -0.00474 0.00474 -0.02306 0.02073 -0.02073
0.01599 -0.02306 0.01599 -0.00474 0.00000 -0.00474 0.02073 -0.02306 0.02073
-0.01599 0.01599 -0.02306 0.00474 -0.00474 0.00000 -0.02073 0.02073 -0.02306
Traces (and ratios) :
-0.06917 0.00000 -0.06917
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
-0.05504 0.00000 0.00000 0.00947 0.00000 0.00000 -0.06451 0.00000 0.00000
-0.00000 -0.00707 -0.00000 0.00000 -0.00474 0.00000 -0.00000 -0.00233 -0.00000
-0.00000 0.00000 -0.00707 0.00000 0.00000 -0.00474 -0.00000 0.00000 -0.00233
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 -0.00000 -0.17211 0.00000 0.00000 1.17211 -0.00000 -0.00000
0.00000 0.12840 0.00000 0.00000 0.08605 0.00000 0.00000 0.04235 0.00000
0.00000 -0.00000 0.12840 0.00000 0.00000 0.08605 0.00000 -0.00000 0.04235
4 interaction with atom 2 cell 61
with coordinates -2.652500E+00 -2.652500E+00 2.652500E+00
and distance 4.594265E+00
-0.02306 -0.01599 0.01599 0.00000 0.00474 -0.00474 -0.02306 -0.02073 0.02073
-0.01599 -0.02306 0.01599 0.00474 0.00000 -0.00474 -0.02073 -0.02306 0.02073
0.01599 0.01599 -0.02306 -0.00474 -0.00474 0.00000 0.02073 0.02073 -0.02306
Traces (and ratios) :
-0.06917 0.00000 -0.06917
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
-0.05504 0.00000 -0.00000 0.00947 0.00000 0.00000 -0.06451 0.00000 -0.00000
0.00000 -0.00707 0.00000 0.00000 -0.00474 0.00000 0.00000 -0.00233 0.00000
-0.00000 0.00000 -0.00707 0.00000 0.00000 -0.00474 -0.00000 0.00000 -0.00233
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 0.00000 -0.17211 0.00000 0.00000 1.17211 -0.00000 0.00000
-0.00000 0.12840 -0.00000 0.00000 0.08605 0.00000 -0.00000 0.04235 -0.00000
0.00000 -0.00000 0.12840 0.00000 0.00000 0.08605 0.00000 -0.00000 0.04235
5 interaction with atom 2 cell 62
with coordinates 2.652500E+00 2.652500E+00 2.652500E+00
and distance 4.594265E+00
-0.02306 -0.01599 -0.01599 0.00000 0.00474 0.00474 -0.02306 -0.02073 -0.02073
-0.01599 -0.02306 -0.01599 0.00474 0.00000 0.00474 -0.02073 -0.02306 -0.02073
-0.01599 -0.01599 -0.02306 0.00474 0.00474 0.00000 -0.02073 -0.02073 -0.02306
Traces (and ratios) :
-0.06917 0.00000 -0.06917
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
-0.05504 0.00000 -0.00000 0.00947 0.00000 0.00000 -0.06451 0.00000 -0.00000
0.00000 -0.00707 0.00000 0.00000 -0.00474 0.00000 0.00000 -0.00233 0.00000
-0.00000 -0.00000 -0.00707 0.00000 0.00000 -0.00474 -0.00000 -0.00000 -0.00233
Ratio with respect to the longitudinal ifc
1.00000 -0.00000 0.00000 -0.17211 0.00000 0.00000 1.17211 -0.00000 0.00000
-0.00000 0.12840 -0.00000 0.00000 0.08605 0.00000 -0.00000 0.04235 -0.00000
0.00000 0.00000 0.12840 0.00000 0.00000 0.08605 0.00000 0.00000 0.04235
6 interaction with atom 1 cell 33
with coordinates 0.000000E+00 -5.305000E+00 -5.305000E+00
and distance 7.502403E+00
0.00589 -0.00143 -0.00143 0.00109 0.00000 0.00000 0.00480 -0.00143 -0.00143
0.00143 -0.00246 -0.00264 0.00000 -0.00054 -0.00163 0.00143 -0.00192 -0.00101
0.00143 -0.00264 -0.00246 0.00000 -0.00163 -0.00054 0.00143 -0.00101 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.000000 -0.707107 -0.707107
Second local vector : -1.000000 0.000002 -0.000002
Third local vector : 0.000002 0.707107 -0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 -0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 -0.00000
0.00000 -0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 -0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 0.00000
-0.00000 0.00000 -0.03393 0.00000 0.00000 -0.21320 -0.00000 0.00000 0.17927
7 interaction with atom 1 cell 34
with coordinates 5.305000E+00 0.000000E+00 -5.305000E+00
and distance 7.502403E+00
-0.00246 0.00143 0.00264 -0.00054 0.00000 0.00163 -0.00192 0.00143 0.00101
-0.00143 0.00589 0.00143 0.00000 0.00109 0.00000 -0.00143 0.00480 0.00143
0.00264 -0.00143 -0.00246 0.00163 0.00000 -0.00054 0.00101 -0.00143 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.707107 0.000000 -0.707107
Second local vector : -0.000001 1.000000 -0.000001
Third local vector : 0.707107 0.000001 0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
-0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 -0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42640 0.00000 0.00000 0.57360 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
8 interaction with atom 1 cell 39
with coordinates 5.305000E+00 -5.305000E+00 0.000000E+00
and distance 7.502403E+00
-0.00246 0.00264 0.00143 -0.00054 0.00163 0.00000 -0.00192 0.00101 0.00143
0.00264 -0.00246 -0.00143 0.00163 -0.00054 0.00000 0.00101 -0.00192 -0.00143
-0.00143 0.00143 0.00589 0.00000 0.00000 0.00109 -0.00143 0.00143 0.00480
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.707107 -0.707107 0.000000
Second local vector : 0.000000 0.000000 1.000000
Third local vector : -0.707107 -0.707107 0.000001
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
9 interaction with atom 1 cell 56
with coordinates -5.305000E+00 0.000000E+00 -5.305000E+00
and distance 7.502403E+00
-0.00246 0.00143 -0.00264 -0.00054 0.00000 -0.00163 -0.00192 0.00143 -0.00101
-0.00143 0.00589 -0.00143 0.00000 0.00109 0.00000 -0.00143 0.00480 -0.00143
-0.00264 0.00143 -0.00246 -0.00163 0.00000 -0.00054 -0.00101 0.00143 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : -0.707107 0.000000 -0.707107
Second local vector : -0.000002 -1.000000 0.000002
Third local vector : -0.707107 0.000003 0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 -0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 -0.00000
0.00000 -0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 -0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 0.00000
-0.00000 0.00000 -0.03393 0.00000 0.00000 -0.21320 -0.00000 0.00000 0.17927
10 interaction with atom 1 cell 57
with coordinates 0.000000E+00 5.305000E+00 -5.305000E+00
and distance 7.502403E+00
0.00589 -0.00143 0.00143 0.00109 0.00000 0.00000 0.00480 -0.00143 0.00143
0.00143 -0.00246 0.00264 0.00000 -0.00054 0.00163 0.00143 -0.00192 0.00101
-0.00143 0.00264 -0.00246 0.00000 0.00163 -0.00054 -0.00143 0.00101 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.000000 0.707107 -0.707107
Second local vector : 1.000000 0.000000 0.000000
Third local vector : 0.000001 -0.707107 -0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
11 interaction with atom 1 cell 61
with coordinates -5.305000E+00 -5.305000E+00 0.000000E+00
and distance 7.502403E+00
-0.00246 -0.00264 0.00143 -0.00054 -0.00163 0.00000 -0.00192 -0.00101 0.00143
-0.00264 -0.00246 0.00143 -0.00163 -0.00054 0.00000 -0.00101 -0.00192 0.00143
-0.00143 -0.00143 0.00589 0.00000 0.00000 0.00109 -0.00143 -0.00143 0.00480
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : -0.707107 -0.707107 0.000000
Second local vector : 0.000001 -0.000001 -1.000000
Third local vector : 0.707107 -0.707107 0.000001
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 -0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 -0.00000
0.00000 -0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 -0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 0.00000
-0.00000 0.00000 -0.03393 0.00000 0.00000 -0.21320 -0.00000 0.00000 0.17927
12 interaction with atom 1 cell 63
with coordinates 5.305000E+00 5.305000E+00 0.000000E+00
and distance 7.502403E+00
-0.00246 -0.00264 -0.00143 -0.00054 -0.00163 0.00000 -0.00192 -0.00101 -0.00143
-0.00264 -0.00246 -0.00143 -0.00163 -0.00054 0.00000 -0.00101 -0.00192 -0.00143
0.00143 0.00143 0.00589 0.00000 0.00000 0.00109 0.00143 0.00143 0.00480
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.707107 0.707107 0.000000
Second local vector : 0.000000 -0.000000 -1.000000
Third local vector : -0.707107 0.707107 -0.000000
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
-0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 -0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
13 interaction with atom 1 cell 67
with coordinates 0.000000E+00 -5.305000E+00 5.305000E+00
and distance 7.502403E+00
0.00589 0.00143 -0.00143 0.00109 0.00000 0.00000 0.00480 0.00143 -0.00143
-0.00143 -0.00246 0.00264 0.00000 -0.00054 0.00163 -0.00143 -0.00192 0.00101
0.00143 0.00264 -0.00246 0.00000 0.00163 -0.00054 0.00143 0.00101 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.000000 -0.707107 0.707107
Second local vector : 1.000000 -0.000000 -0.000000
Third local vector : 0.000001 0.707107 0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42640 0.00000 0.00000 0.57360 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
14 interaction with atom 1 cell 68
with coordinates 5.305000E+00 0.000000E+00 5.305000E+00
and distance 7.502403E+00
-0.00246 -0.00143 -0.00264 -0.00054 0.00000 -0.00163 -0.00192 -0.00143 -0.00101
0.00143 0.00589 0.00143 0.00000 0.00109 0.00000 0.00143 0.00480 0.00143
-0.00264 -0.00143 -0.00246 -0.00163 0.00000 -0.00054 -0.00101 -0.00143 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.707107 0.000000 0.707107
Second local vector : -0.000001 -1.000000 0.000001
Third local vector : 0.707107 -0.000002 -0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
-0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 -0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
15 interaction with atom 1 cell 85
with coordinates -5.305000E+00 5.305000E+00 0.000000E+00
and distance 7.502403E+00
-0.00246 0.00264 -0.00143 -0.00054 0.00163 0.00000 -0.00192 0.00101 -0.00143
0.00264 -0.00246 0.00143 0.00163 -0.00054 0.00000 0.00101 -0.00192 0.00143
0.00143 -0.00143 0.00589 0.00000 0.00000 0.00109 0.00143 -0.00143 0.00480
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : -0.707107 0.707107 0.000000
Second local vector : -0.000000 -0.000000 1.000000
Third local vector : 0.707107 0.707107 0.000001
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42640 0.00000 0.00000 0.57360 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
16 interaction with atom 1 cell 90
with coordinates -5.305000E+00 0.000000E+00 5.305000E+00
and distance 7.502403E+00
-0.00246 -0.00143 0.00264 -0.00054 0.00000 0.00163 -0.00192 -0.00143 0.00101
0.00143 0.00589 -0.00143 0.00000 0.00109 0.00000 0.00143 0.00480 -0.00143
0.00264 0.00143 -0.00246 0.00163 0.00000 -0.00054 0.00101 0.00143 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : -0.707107 0.000000 0.707107
Second local vector : -0.000000 1.000000 -0.000000
Third local vector : -0.707107 -0.000000 -0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 -0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 -0.00000
0.00000 -0.00000 0.00017 0.00000 0.00000 0.00109 0.00000 -0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 0.00000
-0.00000 0.00000 -0.03393 0.00000 0.00000 -0.21320 -0.00000 0.00000 0.17927
17 interaction with atom 1 cell 91
with coordinates 0.000000E+00 5.305000E+00 5.305000E+00
and distance 7.502403E+00
0.00589 0.00143 0.00143 0.00109 0.00000 0.00000 0.00480 0.00143 0.00143
-0.00143 -0.00246 -0.00264 0.00000 -0.00054 -0.00163 -0.00143 -0.00192 -0.00101
-0.00143 -0.00264 -0.00246 0.00000 -0.00163 -0.00054 -0.00143 -0.00101 -0.00192
Traces (and ratios) :
0.00096 0.00000 0.00096
1.00000 0.00000 1.00000
Transformation to local coordinates
First local vector : 0.000000 0.707107 0.707107
Second local vector : -1.000000 0.000001 -0.000001
Third local vector : -0.000001 -0.707107 0.707107
-0.00510 0.00203 0.00000 -0.00218 0.00000 0.00000 -0.00293 0.00203 0.00000
-0.00203 0.00589 0.00000 0.00000 0.00109 0.00000 -0.00203 0.00480 0.00000
-0.00000 0.00000 0.00017 0.00000 0.00000 0.00109 -0.00000 0.00000 -0.00091
Ratio with respect to the longitudinal ifc
1.00000 -0.39707 0.00000 0.42639 0.00000 0.00000 0.57361 -0.39707 0.00000
0.39707 -1.15488 -0.00000 0.00000 -0.21320 0.00000 0.39707 -0.94168 -0.00000
0.00000 -0.00000 -0.03393 0.00000 0.00000 -0.21320 0.00000 -0.00000 0.17927
18 interaction with atom 2 cell 27
with coordinates -2.652500E+00 -2.652500E+00 -7.957500E+00
and distance 8.797347E+00
-0.00054 0.00024 0.00061 -0.00049 0.00018 0.00055 -0.00005 0.00006 0.00006
0.00024 -0.00054 0.00061 0.00018 -0.00049 0.00055 0.00006 -0.00005 0.00006
0.00018 0.00018 0.00066 0.00055 0.00055 0.00098 -0.00037 -0.00037 -0.00032
Traces (and ratios) :
-0.00041 0.00000 -0.00041
1.00000 -0.00000 1.00000
Transformation to local coordinates
First local vector : -0.301511 -0.301511 -0.904534
Second local vector : 0.639586 0.639619 -0.426401
Third local vector : 0.707122 -0.707092 -0.000010
0.00092 0.00032 0.00000 0.00135 0.00000 0.00000 -0.00043 0.00032 0.00000
-0.00030 -0.00055 0.00000 0.00000 -0.00067 0.00000 -0.00030 0.00012 0.00000
0.00000 0.00000 -0.00078 0.00000 0.00000 -0.00067 0.00000 0.00000 -0.00011
Ratio with respect to the longitudinal ifc
1.00000 0.34795 0.00000 1.46205 0.00000 0.00000 -0.46205 0.34795 0.00000
-0.31986 -0.60006 0.00002 0.00000 -0.73102 0.00000 -0.31986 0.13096 0.00002
0.00000 0.00001 -0.84838 0.00000 0.00000 -0.73102 0.00000 0.00001 -0.11735
19 interaction with atom 2 cell 28
with coordinates 2.652500E+00 2.652500E+00 -7.957500E+00
and distance 8.797347E+00
-0.00054 0.00024 -0.00061 -0.00049 0.00018 -0.00055 -0.00005 0.00006 -0.00006
0.00024 -0.00054 -0.00061 0.00018 -0.00049 -0.00055 0.00006 -0.00005 -0.00006
-0.00018 -0.00018 0.00066 -0.00055 -0.00055 0.00098 0.00037 0.00037 -0.00032
Traces (and ratios) :
-0.00041 0.00000 -0.00041
1.00000 -0.00000 1.00000
Transformation to local coordinates
First local vector : 0.301511 0.301511 -0.904534
Second local vector : -0.639623 -0.639581 -0.426401
Third local vector : -0.707088 0.707126 0.000013
0.00092 0.00032 0.00000 0.00135 0.00000 0.00000 -0.00043 0.00032 0.00000
-0.00030 -0.00055 -0.00000 0.00000 -0.00067 0.00000 -0.00030 0.00012 -0.00000
0.00000 -0.00000 -0.00078 0.00000 0.00000 -0.00067 0.00000 -0.00000 -0.00011
Ratio with respect to the longitudinal ifc
1.00000 0.34794 0.00000 1.46206 0.00000 0.00000 -0.46206 0.34794 0.00000
-0.31987 -0.60006 -0.00002 0.00000 -0.73103 0.00000 -0.31987 0.13097 -0.00002
0.00002 -0.00001 -0.84838 0.00000 0.00000 -0.73103 0.00002 -0.00001 -0.11735
20 interaction with atom 2 cell 32
with coordinates -2.652500E+00 -7.957500E+00 -2.652500E+00
and distance 8.797347E+00
-0.00054 0.00061 0.00024 -0.00049 0.00055 0.00018 -0.00005 0.00006 0.00006
0.00018 0.00066 0.00018 0.00055 0.00098 0.00055 -0.00037 -0.00032 -0.00037
0.00024 0.00061 -0.00054 0.00018 0.00055 -0.00049 0.00006 0.00006 -0.00005
Traces (and ratios) :
-0.00041 0.00000 -0.00041
1.00000 -0.00000 1.00000
Transformation to local coordinates
First local vector : -0.301511 -0.904534 -0.301511
Second local vector : 0.639619 -0.426401 0.639586
Third local vector : -0.707092 -0.000010 0.707122
0.00092 0.00032 0.00000 0.00135 0.00000 0.00000 -0.00043 0.00032 0.00000
-0.00030 -0.00055 0.00000 0.00000 -0.00067 0.00000 -0.00030 0.00012 0.00000
0.00000 0.00000 -0.00078 0.00000 0.00000 -0.00067 0.00000 0.00000 -0.00011
Ratio with respect to the longitudinal ifc
1.00000 0.34795 0.00000 1.46204 0.00000 0.00000 -0.46204 0.34795 0.00000
-0.31985 -0.60006 0.00001 0.00000 -0.73102 0.00000 -0.31985 0.13096 0.00001
0.00000 0.00000 -0.84838 0.00000 0.00000 -0.73102 0.00000 0.00000 -0.11736
-
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.3
================================================================================
+Total cpu time 0.241 and wall time 0.255 sec
anaddb : the run completed succesfully.
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