abinit/tests/v2/Refs/t22.abo

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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
ifcflag 1
Miscellaneous information :
asr 1
chneut 2
Frequency information :
nfreq 1
frmin 0.00000000E+00
frmax 1.00000000E+01
Interatomic Force Constants Inputs :
dipdip 1
dipqua 1
quadqu 1
ifcana 0
ifcout 0
Description of grid 1 :
brav 2
ngqpt 2 2 2
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
First list of wavevector (reduced coord.) :
nph1l 13
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
5.00000000E-02 0.00000000E+00 5.00000000E-02 1.000E+00
1.00000000E-01 0.00000000E+00 1.00000000E-01 1.000E+00
1.50000000E-01 0.00000000E+00 1.50000000E-01 1.000E+00
2.00000000E-01 0.00000000E+00 2.00000000E-01 1.000E+00
2.50000000E-01 0.00000000E+00 2.50000000E-01 1.000E+00
3.00000000E-01 0.00000000E+00 3.00000000E-01 1.000E+00
3.50000000E-01 0.00000000E+00 3.50000000E-01 1.000E+00
4.00000000E-01 0.00000000E+00 4.00000000E-01 1.000E+00
4.50000000E-01 0.00000000E+00 4.50000000E-01 1.000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
Second list of wavevector (cart. coord.) :
nph2l 1
qph2l
1.00000000E+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)= 0.0000000 4.7474500 4.7474500 G(1)= -0.1053197 0.1053197 0.1053197
R(2)= 4.7474500 0.0000000 4.7474500 G(2)= 0.1053197 -0.1053197 0.1053197
R(3)= 4.7474500 4.7474500 0.0000000 G(3)= 0.1053197 0.1053197 -0.1053197
Unit cell volume ucvol= 2.1399873E+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 no
2) 0.2500000 0.2500000 0.2500000 no
3) 0.7500000 0.7500000 0.7500000 no
DDB file with 4 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 0.030961 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 0.030961 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 0.030961 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 5.742974E+00 -2.150921E-16 -2.150921E-16
1 2 -2.150921E-16 5.742974E+00 2.150921E-16
1 3 2.150921E-16 2.150921E-16 5.742974E+00
2 1 -2.871487E+00 3.762759E-17 3.762759E-17
2 2 3.762759E-17 -2.871487E+00 -3.762759E-17
2 3 -3.762759E-17 -3.762759E-17 -2.871487E+00
3 1 -2.871487E+00 1.774645E-16 1.774645E-16
3 2 1.774645E-16 -2.871487E+00 -1.774645E-16
3 3 -1.774645E-16 -1.774645E-16 -2.871487E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.035 and twall 0.035 sec
Homogeneous q point set in the B.Z.
Grid q points : 4
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 0.00000000E+00 5.00000000E-01 5.00000000E-01
3) 5.00000000E-01 0.00000000E+00 5.00000000E-01
4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
The interatomic forces have been obtained
================================================================================
Treat the first list of vectors
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.227491E-03 1.227491E-03
1.227491E-03 2.674424E-03 2.674424E-03 2.674424E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.694031E+02 2.694031E+02
- 2.694031E+02 5.869683E+02 5.869683E+02 5.869683E+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 -1.0 -1.0 -1.0 -0.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 -1.0 1.0 1.0 -1.0
-1.0 -1.0 1.0 1.0 -1.0 1.0 -1.0 1.0 -3.0 1.0 1.0 1.0 0.0 -0.0 -0.0 0.0
0.0 0.0 -0.0 -0.0 1.0 -1.0 -1.0 1.0 1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0
Symmetry characters of vibration mode # 4
degenerate with vibration modes # 5 to 6
3.0 -1.0 -1.0 -1.0 -0.0 -0.0 0.0 -0.0 -0.0 -0.0 -0.0 0.0 -1.0 1.0 1.0 -1.0
-1.0 -1.0 1.0 1.0 -1.0 1.0 -1.0 1.0 -3.0 1.0 1.0 1.0 0.0 0.0 -0.0 0.0
0.0 0.0 0.0 -0.0 1.0 -1.0 -1.0 1.0 1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0
Symmetry characters of vibration mode # 7
degenerate with vibration modes # 8 to 9
3.0 -1.0 -1.0 -1.0 -0.0 0.0 0.0 -0.0 -0.0 -0.0 0.0 0.0 1.0 -1.0 -1.0 1.0
1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0 3.0 -1.0 -1.0 -1.0 -0.0 0.0 0.0 -0.0
-0.0 -0.0 0.0 0.0 1.0 -1.0 -1.0 1.0 1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 -1.0
Phonon wavevector (reduced coordinates) : 0.05000 0.00000 0.05000
Phonon energies in Hartree :
1.157719E-04 1.157719E-04 2.659031E-04 1.232696E-03 1.232696E-03
2.638508E-03 2.672132E-03 2.672132E-03 3.053065E-03
Phonon frequencies in cm-1 :
- 2.540899E+01 2.540899E+01 5.835898E+01 2.705455E+02 2.705455E+02
- 5.790855E+02 5.864652E+02 5.864652E+02 6.700702E+02
Speed of sound for this q and mode:
in atomic units: 0.1749498374E-02
in units km/s: 3.82736
Partial Debye temperature for this q and mode:
in atomic units: 0.1140057643E-02
in SI units K : 360.00130
Speed of sound for this q and mode:
in atomic units: 0.1749498374E-02
in units km/s: 3.82736
Partial Debye temperature for this q and mode:
in atomic units: 0.1140057643E-02
in SI units K : 360.00130
Speed of sound for this q and mode:
in atomic units: 0.4018221664E-02
in units km/s: 8.79063
Partial Debye temperature for this q and mode:
in atomic units: 0.2618467320E-02
in SI units K : 826.84560
Phonon wavevector (reduced coordinates) : 0.10000 0.00000 0.10000
Phonon energies in Hartree :
2.263077E-04 2.263077E-04 5.243296E-04 1.248211E-03 1.248211E-03
2.531247E-03 2.665518E-03 2.665518E-03 3.060717E-03
Phonon frequencies in cm-1 :
- 4.966880E+01 4.966880E+01 1.150770E+02 2.739506E+02 2.739506E+02
- 5.555446E+02 5.850137E+02 5.850137E+02 6.717498E+02
Speed of sound for this q and mode:
in atomic units: 0.1709935976E-02
in units km/s: 3.74081
Partial Debye temperature for this q and mode:
in atomic units: 0.1114276873E-02
in SI units K : 351.86039
Speed of sound for this q and mode:
in atomic units: 0.1709935976E-02
in units km/s: 3.74081
Partial Debye temperature for this q and mode:
in atomic units: 0.1114276873E-02
in SI units K : 351.86039
Speed of sound for this q and mode:
in atomic units: 0.3961730139E-02
in units km/s: 8.66704
Partial Debye temperature for this q and mode:
in atomic units: 0.2581654714E-02
in SI units K : 815.22111
Phonon wavevector (reduced coordinates) : 0.15000 0.00000 0.15000
Phonon energies in Hartree :
3.270353E-04 3.270353E-04 7.680845E-04 1.273521E-03 1.273521E-03
2.354015E-03 2.655334E-03 2.655334E-03 3.072953E-03
Phonon frequencies in cm-1 :
- 7.177596E+01 7.177596E+01 1.685751E+02 2.795055E+02 2.795055E+02
- 5.166465E+02 5.827785E+02 5.827785E+02 6.744351E+02
Speed of sound for this q and mode:
in atomic units: 0.1647342753E-02
in units km/s: 3.60388
Partial Debye temperature for this q and mode:
in atomic units: 0.1073488106E-02
in SI units K : 338.98033
Speed of sound for this q and mode:
in atomic units: 0.1647342753E-02
in units km/s: 3.60388
Partial Debye temperature for this q and mode:
in atomic units: 0.1073488106E-02
in SI units K : 338.98033
Speed of sound for this q and mode:
in atomic units: 0.3868995894E-02
in units km/s: 8.46417
Partial Debye temperature for this q and mode:
in atomic units: 0.2521224601E-02
in SI units K : 796.13882
Phonon wavevector (reduced coordinates) : 0.20000 0.00000 0.20000
Phonon energies in Hartree :
4.146563E-04 4.146563E-04 9.905525E-04 1.307196E-03 1.307196E-03
2.108691E-03 2.642716E-03 2.642716E-03 3.088980E-03
Phonon frequencies in cm-1 :
- 9.100655E+01 9.100655E+01 2.174011E+02 2.868964E+02 2.868964E+02
- 4.628042E+02 5.800091E+02 5.800091E+02 6.779528E+02
Phonon wavevector (reduced coordinates) : 0.25000 0.00000 0.25000
Phonon energies in Hartree :
4.874994E-04 4.874994E-04 1.186014E-03 1.346482E-03 1.346482E-03
1.796643E-03 2.629026E-03 2.629026E-03 3.107654E-03
Phonon frequencies in cm-1 :
- 1.069938E+02 1.069938E+02 2.603000E+02 2.955187E+02 2.955187E+02
- 3.943176E+02 5.770046E+02 5.770046E+02 6.820513E+02
Phonon wavevector (reduced coordinates) : 0.30000 0.00000 0.30000
Phonon energies in Hartree :
5.453839E-04 5.453839E-04 1.349944E-03 1.387388E-03 1.387388E-03
1.415576E-03 2.615675E-03 2.615675E-03 3.127424E-03
Phonon frequencies in cm-1 :
- 1.196979E+02 1.196979E+02 2.962785E+02 3.044964E+02 3.044964E+02
- 3.106831E+02 5.740743E+02 5.740743E+02 6.863903E+02
Phonon wavevector (reduced coordinates) : 0.35000 0.00000 0.35000
Phonon energies in Hartree :
5.890381E-04 5.890381E-04 9.459693E-04 1.425317E-03 1.425317E-03
1.479213E-03 2.603943E-03 2.603943E-03 3.146331E-03
Phonon frequencies in cm-1 :
- 1.292789E+02 1.292789E+02 2.076163E+02 3.128209E+02 3.128209E+02
- 3.246497E+02 5.714994E+02 5.714994E+02 6.905398E+02
Phonon wavevector (reduced coordinates) : 0.40000 0.00000 0.40000
Phonon energies in Hartree :
1.071605E-04 6.194340E-04 6.194340E-04 1.455911E-03 1.455911E-03
1.572064E-03 2.594858E-03 2.594858E-03 3.162144E-03
Phonon frequencies in cm-1 :
- 2.351901E+01 1.359500E+02 1.359500E+02 3.195355E+02 3.195355E+02
- 3.450282E+02 5.695056E+02 5.695056E+02 6.940104E+02
Phonon wavevector (reduced coordinates) : 0.45000 0.00000 0.45000
Phonon energies in Hartree :
-7.464757E-04 6.373615E-04 6.373615E-04 1.475717E-03 1.475717E-03
1.627822E-03 2.589137E-03 2.589137E-03 3.172707E-03
Phonon frequencies in cm-1 :
- -1.638325E+02 1.398847E+02 1.398847E+02 3.238825E+02 3.238825E+02
- 3.572656E+02 5.682498E+02 5.682498E+02 6.963287E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon energies in Hartree :
-8.680283E-04 6.432875E-04 6.432875E-04 1.482565E-03 1.482565E-03
1.646397E-03 2.587186E-03 2.587186E-03 3.176425E-03
Phonon frequencies in cm-1 :
- -1.905102E+02 1.411853E+02 1.411853E+02 3.253854E+02 3.253854E+02
- 3.613423E+02 5.678217E+02 5.678217E+02 6.971447E+02
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
Phonon energies in Hartree :
6.947416E-04 6.947416E-04 1.324883E-03 1.957478E-03 1.957478E-03
1.980193E-03 1.980193E-03 2.514569E-03 2.624456E-03
Phonon frequencies in cm-1 :
- 1.524782E+02 1.524782E+02 2.907783E+02 4.296168E+02 4.296168E+02
- 4.346022E+02 4.346022E+02 5.518840E+02 5.760016E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
6.947416E-04 6.947416E-04 1.324883E-03 1.957478E-03 1.957478E-03
1.980193E-03 1.980193E-03 2.514569E-03 2.624456E-03
Phonon frequencies in cm-1 :
- 1.524782E+02 1.524782E+02 2.907783E+02 4.296168E+02 4.296168E+02
- 4.346022E+02 4.346022E+02 5.518840E+02 5.760016E+02
================================================================================
Mode effective charges
Mode number. x y z length
- 1 -0.000000 0.000000 0.000014 0.000014
- 2 -0.000000 -0.000014 0.000000 0.000014
- 3 -0.000014 0.000000 -0.000000 0.000014
- 4 0.000078 -0.001184 -5.324111 5.324111
- 5 0.000267 5.324111 -0.001184 5.324111
- 6 5.324111 -0.000267 0.000078 5.324111
- 7 -0.000000 0.000000 0.000000 0.000000
- 8 0.000000 -0.000000 -0.000000 0.000000
- 9 0.000000 -0.000000 0.000000 0.000000
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 1.6436E-13 3.7778E-11 7.6376E-04 -2.4918E-12 -1.1204E-08 1.6986E-07 7.6376E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 5 Real 1.9229E-12 7.6376E-04 3.7778E-11 3.8323E-08 -8.5232E-12 -1.6986E-07 7.6376E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 6 Real 7.6376E-04 1.9227E-12 1.6461E-13 -3.8321E-08 1.1213E-08 -5.6258E-13 7.6376E-04
- Imag 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
- 7 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
- 8 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
- 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
Electronic dielectric tensor
5.75092540 -0.00000000 0.00000000
-0.00000000 5.75092540 0.00000000
0.00000000 0.00000000 5.75092540
Relaxed ion dielectric tensor
35.51667060 0.00000000 0.00000000
0.00000000 35.51667060 0.00000000
0.00000000 0.00000000 35.51667060
Frequency dependent dielectric constant:
Full dielectric tensor at frequency 0.0000E+00 Hartree
35.51667060 0.00000000 0.00000000
0.00000000 35.51667060 0.00000000
0.00000000 0.00000000 35.51667060
================================================================================
Treat the second list of vectors
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.70711 0.00000 0.70711
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.227491E-03 1.227491E-03
2.674424E-03 2.674424E-03 2.674424E-03 3.050462E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 2.694031E+02 2.694031E+02
- 5.869683E+02 5.869683E+02 5.869683E+02 6.694990E+02
Generalized Lyddane-Sachs-Teller relation at zero frequency :
Direction Dielectric constant
1.00000 0.00000 1.00000 35.51667060
-
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.2
================================================================================
+Total cpu time 0.124 and wall time 0.158 sec
anaddb : the run completed succesfully.