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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 1
Miscellaneous information :
asr 1
chneut 2
symdynmat 0
Frequency information :
nfreq 1
frmin 0.00000000E+00
frmax 1.00000000E+01
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
Second list of wavevector (cart. coord.) :
nph2l 2
qph2l
1.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
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)= 9.0985400 0.0000000 0.0000000 G(1)= 0.1099077 0.0634553 0.0000000
R(2)= -4.5492700 7.8795668 0.0000000 G(2)= 0.0000000 0.1269105 0.0000000
R(3)= 0.0000000 0.0000000 10.0573000 G(3)= 0.0000000 0.0000000 0.0994303
Unit cell volume ucvol= 7.2103352E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.4613912 -0.0000000 0.1666667 no
2) -0.0000000 0.4613912 0.8333333 no
3) 0.5386088 0.5386088 0.5000000 no
4) 0.4097731 0.2815209 0.2747237 no
5) 0.7184791 0.1282521 0.9413904 no
6) 0.8717479 0.5902269 0.6080571 no
7) 0.2815209 0.4097731 0.7252763 no
8) 0.1282521 0.7184791 0.0586096 no
9) 0.5902269 0.8717479 0.3919429 no
DDB file with 1 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 0.050612 0.000000
1 2 -0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.050612 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 0.035841 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 3.016338E+00 -5.866490E-18 -1.463092E-18
1 2 -8.773699E-18 3.633411E+00 2.815624E-01
1 3 0.000000E+00 -3.238041E-01 3.452566E+00
2 1 3.479143E+00 2.672003E-01 -2.438402E-01
2 2 2.672003E-01 3.170606E+00 -1.407812E-01
2 3 2.804226E-01 1.619021E-01 3.452566E+00
3 1 3.479143E+00 -2.672003E-01 2.438402E-01
3 2 -2.672003E-01 3.170606E+00 -1.407812E-01
3 3 -2.804226E-01 1.619021E-01 3.452566E+00
4 1 -1.325800E+00 4.287905E-01 2.222143E-01
4 2 4.801307E-01 -1.999075E+00 -7.184200E-01
4 3 2.982317E-01 -6.789309E-01 -1.726283E+00
5 1 -1.437182E+00 -5.444370E-01 5.110628E-01
5 2 -4.930968E-01 -1.887693E+00 5.516532E-01
5 3 4.388555E-01 5.977416E-01 -1.726283E+00
6 1 -2.224330E+00 3.863625E-02 -7.332771E-01
6 2 8.997646E-02 -1.100544E+00 1.667668E-01
6 3 -7.370872E-01 8.118921E-02 -1.726283E+00
7 1 -2.224330E+00 -3.863625E-02 7.332771E-01
7 2 -8.997646E-02 -1.100544E+00 1.667668E-01
7 3 7.370872E-01 8.118921E-02 -1.726283E+00
8 1 -1.325800E+00 -4.287905E-01 -2.222143E-01
8 2 -4.801307E-01 -1.999075E+00 -7.184200E-01
8 3 -2.982317E-01 -6.789309E-01 -1.726283E+00
9 1 -1.437182E+00 5.444370E-01 -5.110628E-01
9 2 4.930968E-01 -1.887693E+00 5.516532E-01
9 3 -4.388555E-01 5.977416E-01 -1.726283E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Treat the first list of vectors
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-3.386647E-08 -3.350005E-08 -1.374150E-08 6.072433E-04 6.072433E-04
1.088383E-03 1.190423E-03 1.190423E-03 1.546039E-03 1.555421E-03
1.720200E-03 1.720200E-03 2.022266E-03 2.022266E-03 2.103591E-03
2.248000E-03 3.147325E-03 3.147325E-03 3.473711E-03 3.607369E-03
3.607369E-03 4.761357E-03 4.761357E-03 4.813660E-03 4.835054E-03
5.139967E-03 5.139967E-03
Phonon frequencies in cm-1 :
- -7.432830E-03 -7.352411E-03 -3.015910E-03 1.332745E+02 1.332745E+02
- 2.388725E+02 2.612677E+02 2.612677E+02 3.393163E+02 3.413755E+02
- 3.775402E+02 3.775402E+02 4.438361E+02 4.438361E+02 4.616848E+02
- 4.933790E+02 6.907579E+02 6.907579E+02 7.623916E+02 7.917259E+02
- 7.917259E+02 1.044997E+03 1.044997E+03 1.056476E+03 1.061172E+03
- 1.128092E+03 1.128092E+03
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
Symmetry characters of vibration mode # 4
degenerate with vibration mode # 5
2.0 -1.0 -1.0 -0.0 0.0 -0.0
Symmetry characters of vibration mode # 6
1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 7
degenerate with vibration mode # 8
2.0 -1.0 -1.0 0.0 -0.0 0.0
Symmetry characters of vibration mode # 9
1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 10
1.0 1.0 1.0 -1.0 -1.0 -1.0
Symmetry characters of vibration mode # 11
degenerate with vibration mode # 12
2.0 -1.0 -1.0 -0.0 0.0 -0.0
Symmetry characters of vibration mode # 13
degenerate with vibration mode # 14
2.0 -1.0 -1.0 0.0 -0.0 -0.0
Symmetry characters of vibration mode # 15
1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 16
1.0 1.0 1.0 -1.0 -1.0 -1.0
Symmetry characters of vibration mode # 17
degenerate with vibration mode # 18
2.0 -1.0 -1.0 -0.0 0.0 -0.0
Symmetry characters of vibration mode # 19
1.0 1.0 1.0 -1.0 -1.0 -1.0
Symmetry characters of vibration mode # 20
degenerate with vibration mode # 21
2.0 -1.0 -1.0 -0.0 0.0 0.0
Symmetry characters of vibration mode # 22
degenerate with vibration mode # 23
2.0 -1.0 -1.0 0.0 -0.0 -0.0
Symmetry characters of vibration mode # 24
1.0 1.0 1.0 -1.0 -1.0 -1.0
Symmetry characters of vibration mode # 25
1.0 1.0 1.0 1.0 1.0 1.0
Symmetry characters of vibration mode # 26
degenerate with vibration mode # 27
2.0 -1.0 -1.0 0.0 0.0 0.0
================================================================================
Mode effective charges
Mode number. x y z length
- 1 -0.000000 -0.000005 0.000000 0.000005
- 2 -0.000005 0.000000 -0.000000 0.000005
- 3 -0.000000 0.000000 0.000002 0.000002
- 4 -0.083199 -0.000142 -0.000000 0.083200
- 5 -0.000142 0.083199 0.000000 0.083200
; 6 0.000000 -0.000000 -0.000000 0.000000
- 7 -0.452173 -0.000383 0.000000 0.452173
- 8 -0.000383 0.452173 -0.000000 0.452173
; 9 0.000000 0.000000 -0.000000 0.000000
; 10 -0.000000 0.000000 1.810631 1.810631
- 11 -1.609936 -0.003365 0.000000 1.609940
- 12 -0.003365 1.609936 -0.000000 1.609940
- 13 0.001428 2.475325 -0.000000 2.475325
- 14 2.475325 -0.001428 0.000000 2.475325
; 15 -0.000000 0.000000 0.000000 0.000000
; 16 -0.000000 0.000000 2.586687 2.586687
- 17 -0.005727 -0.949451 0.000000 0.949468
- 18 -0.949451 0.005727 -0.000000 0.949468
; 19 0.000000 -0.000000 -2.633127 2.633127
- 20 0.005146 -1.928777 0.000000 1.928784
- 21 1.928777 0.005146 -0.000000 1.928784
- 22 0.001741 -5.525544 -0.000000 5.525545
- 23 5.525544 0.001741 -0.000000 5.525545
; 24 0.000000 -0.000000 5.652679 5.652679
; 25 -0.000000 0.000000 -0.000000 0.000000
- 26 0.919806 0.000404 -0.000000 0.919806
- 27 0.000404 -0.919806 0.000000 0.919806
Oscillator strengths (in a.u. ; 1 a.u.=253.2638413 m3/s2). Set to zero if abs()<tol14.
Mode number. xx yy zz xy xz yz trace
- 1 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 2 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 3 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 4 Real 2.3202E-07 6.7836E-13 0.0000E+00 3.9673E-10 0.0000E+00 0.0000E+00 2.3202E-07
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 5 Real 6.7836E-13 2.3202E-07 0.0000E+00 -3.9673E-10 0.0000E+00 0.0000E+00 2.3202E-07
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 6 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 7 Real 6.6718E-06 4.7763E-12 0.0000E+00 5.6450E-09 0.0000E+00 0.0000E+00 6.6718E-06
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 8 Real 4.7763E-12 6.6718E-06 0.0000E+00 -5.6450E-09 0.0000E+00 0.0000E+00 6.6718E-06
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 9 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 10 Real 0.0000E+00 0.0000E+00 1.0691E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.0691E-04
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 11 Real 7.5535E-05 3.3008E-10 0.0000E+00 1.5790E-07 0.0000E+00 0.0000E+00 7.5535E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 12 Real 3.3008E-10 7.5535E-05 0.0000E+00 -1.5790E-07 0.0000E+00 0.0000E+00 7.5535E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 13 Real 6.3926E-11 1.9212E-04 0.0000E+00 1.1082E-07 0.0000E+00 0.0000E+00 1.9212E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 14 Real 1.9212E-04 6.3926E-11 0.0000E+00 -1.1082E-07 0.0000E+00 0.0000E+00 1.9212E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 15 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 16 Real 0.0000E+00 0.0000E+00 2.0164E-04 0.0000E+00 0.0000E+00 0.0000E+00 2.0164E-04
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 17 Real 8.0082E-10 2.2008E-05 0.0000E+00 1.3276E-07 0.0000E+00 0.0000E+00 2.2009E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 18 Real 2.2008E-05 8.0082E-10 0.0000E+00 -1.3276E-07 0.0000E+00 0.0000E+00 2.2009E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 19 Real 0.0000E+00 0.0000E+00 1.4712E-04 0.0000E+00 0.0000E+00 0.0000E+00 1.4712E-04
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 20 Real 6.1467E-10 8.6366E-05 0.0000E+00 -2.3040E-07 0.0000E+00 0.0000E+00 8.6366E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 21 Real 8.6366E-05 6.1467E-10 0.0000E+00 2.3040E-07 0.0000E+00 0.0000E+00 8.6366E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 22 Real 9.3055E-11 9.3753E-04 0.0000E+00 -2.9537E-07 0.0000E+00 0.0000E+00 9.3753E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 23 Real 9.3753E-04 9.3055E-11 0.0000E+00 2.9537E-07 0.0000E+00 0.0000E+00 9.3753E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 24 Real 0.0000E+00 0.0000E+00 9.7689E-04 0.0000E+00 0.0000E+00 0.0000E+00 9.7689E-04
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; 25 Real 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
; Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 26 Real 2.7029E-05 5.2121E-12 0.0000E+00 1.1869E-08 0.0000E+00 0.0000E+00 2.7029E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 27 Real 5.2121E-12 2.7029E-05 0.0000E+00 -1.1869E-08 0.0000E+00 0.0000E+00 2.7029E-05
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
Electronic dielectric tensor
2.52675173 -0.00000000 -0.00000000
-0.00000000 2.52675173 0.00000000
0.00000000 -0.00000000 2.56608453
Relaxed ion dielectric tensor
4.77637199 0.00000000 -0.00000000
0.00000000 4.77637199 0.00000000
0.00000000 0.00000000 4.97885989
Frequency dependent dielectric constant:
Full dielectric tensor at frequency 0.0000E+00 Hartree
4.77637199 0.00000000 -0.00000000
0.00000000 4.77637199 0.00000000
0.00000000 0.00000000 4.97885989
================================================================================
Treat the second list of vectors
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 1.00000 0.00000 0.00000
Phonon energies in Hartree :
-3.386646E-08 -3.346375E-08 -1.374175E-08 6.072433E-04 6.079147E-04
1.088383E-03 1.190423E-03 1.199090E-03 1.546039E-03 1.555421E-03
1.720200E-03 1.773494E-03 2.022266E-03 2.103591E-03 2.248000E-03
2.271799E-03 3.147325E-03 3.164290E-03 3.473711E-03 3.607369E-03
3.662953E-03 4.761357E-03 4.813660E-03 4.835054E-03 5.121002E-03
5.139967E-03 5.510813E-03
Phonon frequencies in cm-1 :
- -7.432828E-03 -7.344445E-03 -3.015967E-03 1.332745E+02 1.334219E+02
- 2.388725E+02 2.612677E+02 2.631698E+02 3.393163E+02 3.413755E+02
- 3.775402E+02 3.892369E+02 4.438361E+02 4.616848E+02 4.933790E+02
- 4.986021E+02 6.907579E+02 6.944815E+02 7.623916E+02 7.917259E+02
- 8.039252E+02 1.044997E+03 1.056476E+03 1.061172E+03 1.123930E+03
- 1.128092E+03 1.209484E+03
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 1.00000
Phonon energies in Hartree :
-3.386647E-08 -3.349999E-08 -1.373168E-08 6.072433E-04 6.072433E-04
1.088383E-03 1.190423E-03 1.190423E-03 1.546039E-03 1.666213E-03
1.720200E-03 1.720200E-03 2.022266E-03 2.022266E-03 2.103591E-03
2.462544E-03 3.147325E-03 3.147325E-03 3.575569E-03 3.607369E-03
3.607369E-03 4.761357E-03 4.761357E-03 4.835054E-03 5.139967E-03
5.139967E-03 5.551155E-03
Phonon frequencies in cm-1 :
- -7.432831E-03 -7.352397E-03 -3.013756E-03 1.332745E+02 1.332745E+02
- 2.388725E+02 2.612677E+02 2.612677E+02 3.393163E+02 3.656915E+02
- 3.775402E+02 3.775402E+02 4.438361E+02 4.438361E+02 4.616848E+02
- 5.404659E+02 6.907579E+02 6.907579E+02 7.847466E+02 7.917259E+02
- 7.917259E+02 1.044997E+03 1.044997E+03 1.061172E+03 1.128092E+03
- 1.128092E+03 1.218338E+03
Generalized Lyddane-Sachs-Teller relation at zero frequency :
Direction Dielectric constant
1.00000 0.00000 0.00000 4.77637199
0.00000 0.00000 1.00000 4.97885989
-
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.1
================================================================================
+Total cpu time 0.044 and wall time 0.055 sec
anaddb : the run completed succesfully.
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