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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 :
eivec 4
asr 1
Interatomic Force Constants Inputs :
dipdip -1
dipqua 1
quadqu 1
ifcana 0
ifcout 0
Description of grid 1 :
brav 2
ngqpt 4 4 4
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
First list of wavevector (reduced coord.) :
nph1l 71
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
3.75000000E-02 3.75000000E-02 7.50000000E-02 1.000E+00
7.50000000E-02 7.50000000E-02 1.50000000E-01 1.000E+00
1.12500000E-01 1.12500000E-01 2.25000000E-01 1.000E+00
1.50000000E-01 1.50000000E-01 3.00000000E-01 1.000E+00
1.87500000E-01 1.87500000E-01 3.75000000E-01 1.000E+00
2.25000000E-01 2.25000000E-01 4.50000000E-01 1.000E+00
2.62500000E-01 2.62500000E-01 5.25000000E-01 1.000E+00
3.00000000E-01 3.00000000E-01 6.00000000E-01 1.000E+00
3.37500000E-01 3.37500000E-01 6.75000000E-01 1.000E+00
3.75000000E-01 3.75000000E-01 7.50000000E-01 1.000E+00
3.87500000E-01 3.87500000E-01 7.75000000E-01 1.000E+00
4.00000000E-01 4.00000000E-01 8.00000000E-01 1.000E+00
4.12500000E-01 4.12500000E-01 8.25000000E-01 1.000E+00
4.25000000E-01 4.25000000E-01 8.50000000E-01 1.000E+00
4.37500000E-01 4.37500000E-01 8.75000000E-01 1.000E+00
4.50000000E-01 4.50000000E-01 9.00000000E-01 1.000E+00
4.62500000E-01 4.62500000E-01 9.25000000E-01 1.000E+00
4.75000000E-01 4.75000000E-01 9.50000000E-01 1.000E+00
4.87500000E-01 4.87500000E-01 9.75000000E-01 1.000E+00
5.00000000E-01 5.00000000E-01 1.00000000E+00 1.000E+00
5.50000000E-01 5.50000000E-01 1.00000000E+00 1.000E+00
6.00000000E-01 6.00000000E-01 1.00000000E+00 1.000E+00
6.50000000E-01 6.50000000E-01 1.00000000E+00 1.000E+00
7.00000000E-01 7.00000000E-01 1.00000000E+00 1.000E+00
7.50000000E-01 7.50000000E-01 1.00000000E+00 1.000E+00
8.00000000E-01 8.00000000E-01 1.00000000E+00 1.000E+00
8.50000000E-01 8.50000000E-01 1.00000000E+00 1.000E+00
9.00000000E-01 9.00000000E-01 1.00000000E+00 1.000E+00
9.50000000E-01 9.50000000E-01 1.00000000E+00 1.000E+00
1.00000000E+00 1.00000000E+00 1.00000000E+00 1.000E+00
9.50000000E-01 9.50000000E-01 9.50000000E-01 1.000E+00
9.00000000E-01 9.00000000E-01 9.00000000E-01 1.000E+00
8.50000000E-01 8.50000000E-01 8.50000000E-01 1.000E+00
8.00000000E-01 8.00000000E-01 8.00000000E-01 1.000E+00
7.50000000E-01 7.50000000E-01 7.50000000E-01 1.000E+00
7.00000000E-01 7.00000000E-01 7.00000000E-01 1.000E+00
6.50000000E-01 6.50000000E-01 6.50000000E-01 1.000E+00
6.00000000E-01 6.00000000E-01 6.00000000E-01 1.000E+00
5.50000000E-01 5.50000000E-01 5.50000000E-01 1.000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 4.50000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 4.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 3.50000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 3.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 2.50000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 2.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 1.50000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 1.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 5.00000000E-02 5.00000000E-01 1.000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00
5.00000000E-01 2.50000000E-02 5.25000000E-01 1.000E+00
5.00000000E-01 5.00000000E-02 5.50000000E-01 1.000E+00
5.00000000E-01 7.50000000E-02 5.75000000E-01 1.000E+00
5.00000000E-01 1.00000000E-01 6.00000000E-01 1.000E+00
5.00000000E-01 1.25000000E-01 6.25000000E-01 1.000E+00
5.00000000E-01 1.50000000E-01 6.50000000E-01 1.000E+00
5.00000000E-01 1.75000000E-01 6.75000000E-01 1.000E+00
5.00000000E-01 2.00000000E-01 7.00000000E-01 1.000E+00
5.00000000E-01 2.25000000E-01 7.25000000E-01 1.000E+00
5.00000000E-01 2.50000000E-01 7.50000000E-01 1.000E+00
5.00000000E-01 2.75000000E-01 7.25000000E-01 1.000E+00
5.00000000E-01 3.00000000E-01 7.00000000E-01 1.000E+00
5.00000000E-01 3.25000000E-01 6.75000000E-01 1.000E+00
5.00000000E-01 3.50000000E-01 6.50000000E-01 1.000E+00
5.00000000E-01 3.75000000E-01 6.25000000E-01 1.000E+00
5.00000000E-01 4.00000000E-01 6.00000000E-01 1.000E+00
5.00000000E-01 4.25000000E-01 5.75000000E-01 1.000E+00
5.00000000E-01 4.50000000E-01 5.50000000E-01 1.000E+00
5.00000000E-01 4.75000000E-01 5.25000000E-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 0.00000000E+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 5.0230161 5.0230161 G(1)= -0.0995418 0.0995418 0.0995418
R(2)= 5.0230161 0.0000000 5.0230161 G(2)= 0.0995418 -0.0995418 0.0995418
R(3)= 5.0230161 5.0230161 0.0000000 G(3)= 0.0995418 0.0995418 -0.0995418
Unit cell volume ucvol= 2.5346833E+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 Ga
2) 0.2500000 0.2500000 0.2500000 P
DDB file with 9 blocks has been read.
================================================================================
Dynamical Quadrupoles Tensor (units: e Bohr)
atom dir Qxx Qyy Qzz Qyz Qxz Qxy
1 x -0.000001 0.000000 0.000000 11.999609 -0.000000 -0.000000
1 y 0.000000 -0.000001 -0.000000 -0.000000 11.999609 -0.000000
1 z -0.000000 0.000000 -0.000001 -0.000000 -0.000000 11.999609
2 x -0.000004 0.000000 0.000000 -5.184931 -0.000002 -0.000002
2 y 0.000000 -0.000004 -0.000000 -0.000002 -5.184931 -0.000002
2 z -0.000000 0.000000 -0.000004 -0.000002 -0.000002 -5.184931
================================================================================
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 -0.026268 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.026268 0.000000
2 3 -0.000000 0.000000
3 1 -0.000000 0.000000
3 2 -0.000000 0.000000
3 3 -0.026268 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 2.084017E+00 -7.731507E-18 -7.596546E-18
1 2 -7.731507E-18 2.084017E+00 7.866468E-18
1 3 7.731507E-18 7.731507E-18 2.084017E+00
2 1 -2.084017E+00 7.731507E-18 7.596546E-18
2 2 7.731507E-18 -2.084017E+00 -7.866468E-18
2 3 -7.731507E-18 -7.731507E-18 -2.084017E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.060 and twall 0.060 sec
Warning : due to the use of quadrupolar fields, the width of the reciprocal space gaussians
in ewald9 has been set to eta= 1.0453 1/bohr and the real-space sums have been neglected.
One should check whether this choice leads to correct results for the specific system under study and q-point grid.
It is recommended to check that calculations with dipdip=1 and -1 (both with dipquad=0 and quadquad=0)
lead to identical results. Otherwise increase the resolution of the q-point grid and repeat this test.
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) 0.00000000E+00 5.00000000E-01 5.00000000E-01
4) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
5) 2.50000000E-01 0.00000000E+00 2.50000000E-01
6) 2.50000000E-01 2.50000000E-01 5.00000000E-01
7) 2.50000000E-01 -2.50000000E-01 -1.11022302E-16
8) 5.00000000E-01 0.00000000E+00 5.00000000E-01
9) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
10) -2.50000000E-01 2.50000000E-01 -1.11022302E-16
11) -2.50000000E-01 -2.50000000E-01 -5.00000000E-01
12) 2.50000000E-01 2.50000000E-01 0.00000000E+00
13) 2.50000000E-01 5.00000000E-01 2.50000000E-01
14) 2.50000000E-01 7.50000000E-01 5.00000000E-01
15) 2.50000000E-01 -1.11022302E-16 -2.50000000E-01
16) 5.00000000E-01 2.50000000E-01 2.50000000E-01
17) 5.00000000E-01 5.00000000E-01 5.00000000E-01
18) 5.00000000E-01 -1.11022302E-16 -1.11022302E-16
19) 7.50000000E-01 2.50000000E-01 5.00000000E-01
20) -1.11022302E-16 2.50000000E-01 -2.50000000E-01
21) -1.11022302E-16 5.00000000E-01 -1.11022302E-16
22) -1.11022302E-16 -1.11022302E-16 -5.00000000E-01
23) 5.00000000E-01 5.00000000E-01 0.00000000E+00
24) 5.00000000E-01 7.50000000E-01 2.50000000E-01
25) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
26) 7.50000000E-01 5.00000000E-01 2.50000000E-01
27) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
28) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
29) -2.50000000E-01 -1.11022302E-16 2.50000000E-01
30) -2.50000000E-01 -5.00000000E-01 -2.50000000E-01
31) -1.11022302E-16 -2.50000000E-01 2.50000000E-01
32) -5.00000000E-01 -2.50000000E-01 -2.50000000E-01
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 1.936675E-03 1.936675E-03
1.936675E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.250511E+02 4.250511E+02
- 4.250511E+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 1.0 -1.0 1.0 -1.0 -0.0 -0.0 0.0 0.0 1.0 -1.0 -1.0 1.0
-0.0 -0.0 0.0 -0.0 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 1.0 -1.0 1.0 -1.0 0.0 -0.0 0.0 -0.0 1.0 -1.0 -1.0 1.0
0.0 0.0 -0.0 -0.0 1.0 1.0 -1.0 -1.0
Phonon wavevector (reduced coordinates) : 0.03750 0.03750 0.07500
Phonon energies in Hartree :
9.698367E-05 1.161215E-04 2.200026E-04 1.939065E-03 1.939251E-03
2.077357E-03
Phonon frequencies in cm-1 :
- 2.128546E+01 2.548572E+01 4.828498E+01 4.255755E+02 4.256163E+02
- 4.559273E+02
Speed of sound for this q and mode:
in atomic units: 0.1461965289E-02
in units km/s: 3.19833
Partial Debye temperature for this q and mode:
in atomic units: 0.9004221285E-03
in SI units K : 284.33048
Speed of sound for this q and mode:
in atomic units: 0.1750455065E-02
in units km/s: 3.82946
Partial Debye temperature for this q and mode:
in atomic units: 0.1078102528E-02
in SI units K : 340.43745
Speed of sound for this q and mode:
in atomic units: 0.3316394281E-02
in units km/s: 7.25525
Partial Debye temperature for this q and mode:
in atomic units: 0.2042562036E-02
in SI units K : 644.98931
Phonon wavevector (reduced coordinates) : 0.07500 0.07500 0.15000
Phonon energies in Hartree :
1.870533E-04 2.296314E-04 4.280941E-04 1.945842E-03 1.945884E-03
2.079989E-03
Phonon frequencies in cm-1 :
- 4.105345E+01 5.039827E+01 9.395579E+01 4.270629E+02 4.270722E+02
- 4.565048E+02
Speed of sound for this q and mode:
in atomic units: 0.1409852883E-02
in units km/s: 3.08432
Partial Debye temperature for this q and mode:
in atomic units: 0.8683261789E-03
in SI units K : 274.19540
Speed of sound for this q and mode:
in atomic units: 0.1730771582E-02
in units km/s: 3.78639
Partial Debye temperature for this q and mode:
in atomic units: 0.1065979503E-02
in SI units K : 336.60930
Speed of sound for this q and mode:
in atomic units: 0.3226618878E-02
in units km/s: 7.05885
Partial Debye temperature for this q and mode:
in atomic units: 0.1987269506E-02
in SI units K : 627.52933
Phonon wavevector (reduced coordinates) : 0.11250 0.11250 0.22500
Phonon energies in Hartree :
2.651369E-04 3.380615E-04 6.146254E-04 1.953887E-03 1.954798E-03
2.083563E-03
Phonon frequencies in cm-1 :
- 5.819083E+01 7.419593E+01 1.348947E+02 4.288286E+02 4.290286E+02
- 4.572892E+02
Phonon wavevector (reduced coordinates) : 0.15000 0.15000 0.30000
Phonon energies in Hartree :
3.290490E-04 4.394907E-04 7.736653E-04 1.959006E-03 1.961265E-03
2.090570E-03
Phonon frequencies in cm-1 :
- 7.221790E+01 9.645706E+01 1.697999E+02 4.299520E+02 4.304479E+02
- 4.588270E+02
Phonon wavevector (reduced coordinates) : 0.18750 0.18750 0.37500
Phonon energies in Hartree :
3.792977E-04 5.328598E-04 9.031619E-04 1.949427E-03 1.967744E-03
2.105539E-03
Phonon frequencies in cm-1 :
- 8.324623E+01 1.169492E+02 1.982211E+02 4.278499E+02 4.318700E+02
- 4.621125E+02
Phonon wavevector (reduced coordinates) : 0.22500 0.22500 0.45000
Phonon energies in Hartree :
4.177953E-04 6.173103E-04 1.004080E-03 1.924190E-03 1.974933E-03
2.127344E-03
Phonon frequencies in cm-1 :
- 9.169546E+01 1.354839E+02 2.203701E+02 4.223109E+02 4.334477E+02
- 4.668981E+02
Phonon wavevector (reduced coordinates) : 0.26250 0.26250 0.52500
Phonon energies in Hartree :
4.462894E-04 6.897624E-04 1.079760E-03 1.890481E-03 1.984770E-03
2.149173E-03
Phonon frequencies in cm-1 :
- 9.794921E+01 1.513854E+02 2.369800E+02 4.149125E+02 4.356067E+02
- 4.716890E+02
Phonon wavevector (reduced coordinates) : 0.30000 0.30000 0.60000
Phonon energies in Hartree :
4.656031E-04 7.408990E-04 1.137086E-03 1.859589E-03 1.997725E-03
2.164236E-03
Phonon frequencies in cm-1 :
- 1.021881E+02 1.626085E+02 2.495615E+02 4.081327E+02 4.384499E+02
- 4.749949E+02
Phonon wavevector (reduced coordinates) : 0.33750 0.33750 0.67500
Phonon energies in Hartree :
4.760157E-04 7.535892E-04 1.188069E-03 1.843431E-03 2.012142E-03
2.167459E-03
Phonon frequencies in cm-1 :
- 1.044734E+02 1.653937E+02 2.607511E+02 4.045863E+02 4.416140E+02
- 4.757022E+02
Phonon wavevector (reduced coordinates) : 0.37500 0.37500 0.75000
Phonon energies in Hartree :
4.781964E-04 7.140700E-04 1.243207E-03 1.849819E-03 2.025260E-03
2.155649E-03
Phonon frequencies in cm-1 :
- 1.049520E+02 1.567203E+02 2.728523E+02 4.059883E+02 4.444933E+02
- 4.731103E+02
Phonon wavevector (reduced coordinates) : 0.38750 0.38750 0.77500
Phonon energies in Hartree :
4.773829E-04 6.898583E-04 1.262457E-03 1.857170E-03 2.028932E-03
2.148163E-03
Phonon frequencies in cm-1 :
- 1.047734E+02 1.514064E+02 2.770773E+02 4.076016E+02 4.452992E+02
- 4.714672E+02
Phonon wavevector (reduced coordinates) : 0.40000 0.40000 0.80000
Phonon energies in Hartree :
4.759747E-04 6.613861E-04 1.281537E-03 1.866869E-03 2.032168E-03
2.138953E-03
Phonon frequencies in cm-1 :
- 1.044644E+02 1.451575E+02 2.812649E+02 4.097305E+02 4.460094E+02
- 4.694458E+02
Phonon wavevector (reduced coordinates) : 0.41250 0.41250 0.82500
Phonon energies in Hartree :
4.741133E-04 6.298095E-04 1.299948E-03 1.878643E-03 2.034949E-03
2.128119E-03
Phonon frequencies in cm-1 :
- 1.040558E+02 1.382272E+02 2.853055E+02 4.123145E+02 4.466198E+02
- 4.670681E+02
Phonon wavevector (reduced coordinates) : 0.42500 0.42500 0.85000
Phonon energies in Hartree :
4.719620E-04 5.965186E-04 1.317173E-03 1.892153E-03 2.037277E-03
2.115819E-03
Phonon frequencies in cm-1 :
- 1.035837E+02 1.309207E+02 2.890860E+02 4.152796E+02 4.471307E+02
- 4.643686E+02
Phonon wavevector (reduced coordinates) : 0.43750 0.43750 0.87500
Phonon energies in Hartree :
4.696999E-04 5.631353E-04 1.332713E-03 1.906999E-03 2.039169E-03
2.102285E-03
Phonon frequencies in cm-1 :
- 1.030872E+02 1.235939E+02 2.924967E+02 4.185380E+02 4.475460E+02
- 4.613983E+02
Phonon wavevector (reduced coordinates) : 0.45000 0.45000 0.90000
Phonon energies in Hartree :
4.675135E-04 5.315088E-04 1.346112E-03 1.922689E-03 2.040653E-03
2.087864E-03
Phonon frequencies in cm-1 :
- 1.026074E+02 1.166527E+02 2.954373E+02 4.219815E+02 4.478715E+02
- 4.582333E+02
Phonon wavevector (reduced coordinates) : 0.46250 0.46250 0.92500
Phonon energies in Hartree :
4.655841E-04 5.036777E-04 1.356972E-03 1.938547E-03 2.041760E-03
2.073112E-03
Phonon frequencies in cm-1 :
- 1.021839E+02 1.105445E+02 2.978209E+02 4.254618E+02 4.481146E+02
- 4.549955E+02
Phonon wavevector (reduced coordinates) : 0.47500 0.47500 0.95000
Phonon energies in Hartree :
4.640740E-04 4.817491E-04 1.364970E-03 1.953463E-03 2.042524E-03
2.059047E-03
Phonon frequencies in cm-1 :
- 1.018525E+02 1.057317E+02 2.995762E+02 4.287357E+02 4.482822E+02
- 4.519086E+02
Phonon wavevector (reduced coordinates) : 0.48750 0.48750 0.97500
Phonon energies in Hartree :
4.631123E-04 4.676524E-04 1.369866E-03 1.965275E-03 2.042970E-03
2.047771E-03
Phonon frequencies in cm-1 :
- 1.016414E+02 1.026378E+02 3.006509E+02 4.313280E+02 4.483802E+02
- 4.494337E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 1.00000
Phonon energies in Hartree :
4.627821E-04 4.627821E-04 1.371515E-03 1.970111E-03 2.043117E-03
2.043117E-03
Phonon frequencies in cm-1 :
- 1.015689E+02 1.015689E+02 3.010128E+02 4.323893E+02 4.484124E+02
- 4.484124E+02
Phonon wavevector (reduced coordinates) : 0.55000 0.55000 1.00000
Phonon energies in Hartree :
4.636419E-04 4.636419E-04 1.349753E-03 1.976630E-03 2.040178E-03
2.040178E-03
Phonon frequencies in cm-1 :
- 1.017576E+02 1.017576E+02 2.962365E+02 4.338201E+02 4.477674E+02
- 4.477674E+02
Phonon wavevector (reduced coordinates) : 0.60000 0.60000 1.00000
Phonon energies in Hartree :
4.643826E-04 4.643826E-04 1.287707E-03 1.993224E-03 2.031713E-03
2.031713E-03
Phonon frequencies in cm-1 :
- 1.019202E+02 1.019202E+02 2.826190E+02 4.374621E+02 4.459094E+02
- 4.459094E+02
Phonon wavevector (reduced coordinates) : 0.65000 0.65000 1.00000
Phonon energies in Hartree :
4.602856E-04 4.602856E-04 1.192260E-03 2.013870E-03 2.018733E-03
2.018733E-03
Phonon frequencies in cm-1 :
- 1.010210E+02 1.010210E+02 2.616709E+02 4.419934E+02 4.430607E+02
- 4.430607E+02
Phonon wavevector (reduced coordinates) : 0.70000 0.70000 1.00000
Phonon energies in Hartree :
4.455510E-04 4.455510E-04 1.069901E-03 2.002785E-03 2.002785E-03
2.033593E-03
Phonon frequencies in cm-1 :
- 9.778715E+01 9.778715E+01 2.348162E+02 4.395604E+02 4.395604E+02
- 4.463222E+02
Phonon wavevector (reduced coordinates) : 0.75000 0.75000 1.00000
Phonon energies in Hartree :
4.150514E-04 4.150514E-04 9.255421E-04 1.985732E-03 1.985732E-03
2.049722E-03
Phonon frequencies in cm-1 :
- 9.109324E+01 9.109324E+01 2.031330E+02 4.358178E+02 4.358178E+02
- 4.498620E+02
Phonon wavevector (reduced coordinates) : 0.80000 0.80000 1.00000
Phonon energies in Hartree :
3.655164E-04 3.655164E-04 7.630023E-04 1.969464E-03 1.969464E-03
2.061439E-03
Phonon frequencies in cm-1 :
- 8.022157E+01 8.022157E+01 1.674597E+02 4.322474E+02 4.322474E+02
- 4.524336E+02
Phonon wavevector (reduced coordinates) : 0.85000 0.85000 1.00000
Phonon energies in Hartree :
2.961654E-04 2.961654E-04 5.856764E-04 1.955581E-03 1.955581E-03
2.069066E-03
Phonon frequencies in cm-1 :
- 6.500080E+01 6.500080E+01 1.285411E+02 4.292005E+02 4.292005E+02
- 4.541074E+02
Speed of sound for this q and mode:
in atomic units: 0.1578439101E-02
in units km/s: 3.45314
Partial Debye temperature for this q and mode:
in atomic units: 0.9721581661E-03
in SI units K : 306.98290
Speed of sound for this q and mode:
in atomic units: 0.1578439101E-02
in units km/s: 3.45314
Partial Debye temperature for this q and mode:
in atomic units: 0.9721581661E-03
in SI units K : 306.98290
Speed of sound for this q and mode:
in atomic units: 0.3121412507E-02
in units km/s: 6.82869
Partial Debye temperature for this q and mode:
in atomic units: 0.1922473067E-02
in SI units K : 607.06826
Phonon wavevector (reduced coordinates) : 0.90000 0.90000 1.00000
Phonon energies in Hartree :
2.088989E-04 2.088989E-04 3.969637E-04 1.945175E-03 1.945175E-03
2.073472E-03
Phonon frequencies in cm-1 :
- 4.584801E+01 4.584801E+01 8.712346E+01 4.269167E+02 4.269167E+02
- 4.550746E+02
Speed of sound for this q and mode:
in atomic units: 0.1670016918E-02
in units km/s: 3.65348
Partial Debye temperature for this q and mode:
in atomic units: 0.1028560800E-02
in SI units K : 324.79343
Speed of sound for this q and mode:
in atomic units: 0.1670016918E-02
in units km/s: 3.65348
Partial Debye temperature for this q and mode:
in atomic units: 0.1028560800E-02
in SI units K : 324.79343
Speed of sound for this q and mode:
in atomic units: 0.3173477855E-02
in units km/s: 6.94259
Partial Debye temperature for this q and mode:
in atomic units: 0.1954540033E-02
in SI units K : 617.19419
Phonon wavevector (reduced coordinates) : 0.95000 0.95000 1.00000
Phonon energies in Hartree :
1.080898E-04 1.080898E-04 2.004635E-04 1.938809E-03 1.938809E-03
2.075627E-03
Phonon frequencies in cm-1 :
- 2.372296E+01 2.372296E+01 4.399666E+01 4.255194E+02 4.255194E+02
- 4.555475E+02
Speed of sound for this q and mode:
in atomic units: 0.1728221003E-02
in units km/s: 3.78081
Partial Debye temperature for this q and mode:
in atomic units: 0.1064408605E-02
in SI units K : 336.11325
Speed of sound for this q and mode:
in atomic units: 0.1728221003E-02
in units km/s: 3.78081
Partial Debye temperature for this q and mode:
in atomic units: 0.1064408605E-02
in SI units K : 336.11325
Speed of sound for this q and mode:
in atomic units: 0.3205162910E-02
in units km/s: 7.01191
Partial Debye temperature for this q and mode:
in atomic units: 0.1974054809E-02
in SI units K : 623.35647
Phonon wavevector (reduced coordinates) : 1.00000 1.00000 1.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 1.936675E-03 1.936675E-03
1.936675E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.250511E+02 4.250511E+02
- 4.250511E+02
Phonon wavevector (reduced coordinates) : 0.95000 0.95000 0.95000
Phonon energies in Hartree :
8.422677E-05 8.422677E-05 1.833628E-04 1.938375E-03 1.938375E-03
2.077392E-03
Phonon frequencies in cm-1 :
- 1.848564E+01 1.848564E+01 4.024349E+01 4.254242E+02 4.254242E+02
- 4.559349E+02
Speed of sound for this q and mode:
in atomic units: 0.1555013721E-02
in units km/s: 3.40189
Partial Debye temperature for this q and mode:
in atomic units: 0.9577305118E-03
in SI units K : 302.42702
Speed of sound for this q and mode:
in atomic units: 0.1555013721E-02
in units km/s: 3.40189
Partial Debye temperature for this q and mode:
in atomic units: 0.9577305118E-03
in SI units K : 302.42702
Speed of sound for this q and mode:
in atomic units: 0.3385285885E-02
in units km/s: 7.40596
Partial Debye temperature for this q and mode:
in atomic units: 0.2084992266E-02
in SI units K : 658.38770
Phonon wavevector (reduced coordinates) : 0.90000 0.90000 0.90000
Phonon energies in Hartree :
1.622767E-04 1.622767E-04 3.631284E-04 1.943183E-03 1.943183E-03
2.080128E-03
Phonon frequencies in cm-1 :
- 3.561562E+01 3.561562E+01 7.969746E+01 4.264794E+02 4.264794E+02
- 4.565354E+02
Speed of sound for this q and mode:
in atomic units: 0.1497994530E-02
in units km/s: 3.27715
Partial Debye temperature for this q and mode:
in atomic units: 0.9226124815E-03
in SI units K : 291.33763
Speed of sound for this q and mode:
in atomic units: 0.1497994530E-02
in units km/s: 3.27715
Partial Debye temperature for this q and mode:
in atomic units: 0.9226124815E-03
in SI units K : 291.33763
Speed of sound for this q and mode:
in atomic units: 0.3352078908E-02
in units km/s: 7.33331
Partial Debye temperature for this q and mode:
in atomic units: 0.2064540141E-02
in SI units K : 651.92944
Phonon wavevector (reduced coordinates) : 0.85000 0.85000 0.85000
Phonon energies in Hartree :
2.290455E-04 2.290455E-04 5.357994E-04 1.950331E-03 1.950331E-03
2.082736E-03
Phonon frequencies in cm-1 :
- 5.026967E+01 5.026967E+01 1.175944E+02 4.280481E+02 4.280481E+02
- 4.571077E+02
Phonon wavevector (reduced coordinates) : 0.80000 0.80000 0.80000
Phonon energies in Hartree :
2.813932E-04 2.813932E-04 6.980088E-04 1.958809E-03 1.958809E-03
2.083154E-03
Phonon frequencies in cm-1 :
- 6.175867E+01 6.175867E+01 1.531952E+02 4.299090E+02 4.299090E+02
- 4.571994E+02
Phonon wavevector (reduced coordinates) : 0.75000 0.75000 0.75000
Phonon energies in Hartree :
3.186306E-04 3.186306E-04 8.464272E-04 1.967609E-03 1.967609E-03
2.079802E-03
Phonon frequencies in cm-1 :
- 6.993132E+01 6.993132E+01 1.857693E+02 4.318402E+02 4.318402E+02
- 4.564637E+02
Phonon wavevector (reduced coordinates) : 0.70000 0.70000 0.70000
Phonon energies in Hartree :
3.423881E-04 3.423881E-04 9.775450E-04 1.975860E-03 1.975860E-03
2.072206E-03
Phonon frequencies in cm-1 :
- 7.514550E+01 7.514550E+01 2.145463E+02 4.336511E+02 4.336511E+02
- 4.547967E+02
Phonon wavevector (reduced coordinates) : 0.65000 0.65000 0.65000
Phonon energies in Hartree :
3.558328E-04 3.558328E-04 1.087398E-03 1.982890E-03 1.982890E-03
2.061322E-03
Phonon frequencies in cm-1 :
- 7.809627E+01 7.809627E+01 2.386563E+02 4.351941E+02 4.351941E+02
- 4.524079E+02
Phonon wavevector (reduced coordinates) : 0.60000 0.60000 0.60000
Phonon energies in Hartree :
3.625149E-04 3.625149E-04 1.171405E-03 1.988220E-03 1.988220E-03
2.049540E-03
Phonon frequencies in cm-1 :
- 7.956283E+01 7.956283E+01 2.570938E+02 4.363639E+02 4.363639E+02
- 4.498220E+02
Phonon wavevector (reduced coordinates) : 0.55000 0.55000 0.55000
Phonon energies in Hartree :
3.653484E-04 3.653484E-04 1.224646E-03 1.991535E-03 1.991535E-03
2.040254E-03
Phonon frequencies in cm-1 :
- 8.018471E+01 8.018471E+01 2.687787E+02 4.370915E+02 4.370915E+02
- 4.477840E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
3.661020E-04 3.661020E-04 1.242957E-03 1.992660E-03 1.992660E-03
2.036699E-03
Phonon frequencies in cm-1 :
- 8.035010E+01 8.035010E+01 2.727974E+02 4.373383E+02 4.373383E+02
- 4.470039E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.45000 0.50000
Phonon energies in Hartree :
3.724574E-04 3.976434E-04 1.235185E-03 1.971793E-03 1.993607E-03
2.056757E-03
Phonon frequencies in cm-1 :
- 8.174495E+01 8.727263E+01 2.710918E+02 4.327585E+02 4.375462E+02
- 4.514059E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.40000 0.50000
Phonon energies in Hartree :
3.893903E-04 4.746236E-04 1.214165E-03 1.940700E-03 1.996520E-03
2.085716E-03
Phonon frequencies in cm-1 :
- 8.546130E+01 1.041678E+02 2.664784E+02 4.259344E+02 4.381855E+02
- 4.577618E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.35000 0.50000
Phonon energies in Hartree :
4.118391E-04 5.644118E-04 1.187482E-03 1.914219E-03 2.001468E-03
2.109444E-03
Phonon frequencies in cm-1 :
- 9.038823E+01 1.238741E+02 2.606222E+02 4.201226E+02 4.392714E+02
- 4.629695E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.30000 0.50000
Phonon energies in Hartree :
4.343068E-04 6.368830E-04 1.169640E-03 1.896383E-03 2.008240E-03
2.124610E-03
Phonon frequencies in cm-1 :
- 9.531933E+01 1.397797E+02 2.567064E+02 4.162079E+02 4.407578E+02
- 4.662980E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.50000
Phonon energies in Hartree :
4.524888E-04 6.665584E-04 1.178825E-03 1.889051E-03 2.016210E-03
2.129703E-03
Phonon frequencies in cm-1 :
- 9.930982E+01 1.462927E+02 2.587221E+02 4.145988E+02 4.425069E+02
- 4.674158E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.20000 0.50000
Phonon energies in Hartree :
4.639041E-04 6.463923E-04 1.219329E-03 1.892669E-03 2.024451E-03
2.124257E-03
Phonon frequencies in cm-1 :
- 1.018152E+02 1.418667E+02 2.676119E+02 4.153929E+02 4.443156E+02
- 4.662206E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.15000 0.50000
Phonon energies in Hartree :
4.681895E-04 5.935330E-04 1.274503E-03 1.906573E-03 2.031983E-03
2.108819E-03
Phonon frequencies in cm-1 :
- 1.027557E+02 1.302654E+02 2.797210E+02 4.184444E+02 4.459686E+02
- 4.628323E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.10000 0.50000
Phonon energies in Hartree :
4.671682E-04 5.315560E-04 1.325225E-03 1.928904E-03 2.037968E-03
2.085288E-03
Phonon frequencies in cm-1 :
- 1.025316E+02 1.166631E+02 2.908533E+02 4.233454E+02 4.472823E+02
- 4.576677E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.05000 0.50000
Phonon energies in Hartree :
4.642369E-04 4.819446E-04 1.359517E-03 1.955027E-03 2.041800E-03
2.058434E-03
Phonon frequencies in cm-1 :
- 1.018882E+02 1.057746E+02 2.983794E+02 4.290788E+02 4.481233E+02
- 4.517740E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon energies in Hartree :
4.627821E-04 4.627821E-04 1.371515E-03 1.970111E-03 2.043117E-03
2.043117E-03
Phonon frequencies in cm-1 :
- 1.015689E+02 1.015689E+02 3.010128E+02 4.323893E+02 4.484124E+02
- 4.484124E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.02500 0.52500
Phonon energies in Hartree :
4.667857E-04 4.691599E-04 1.368223E-03 1.960887E-03 2.043450E-03
2.051352E-03
Phonon frequencies in cm-1 :
- 1.024476E+02 1.029687E+02 3.002903E+02 4.303650E+02 4.484855E+02
- 4.502197E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.05000 0.55000
Phonon energies in Hartree :
4.782678E-04 4.875186E-04 1.358513E-03 1.940425E-03 2.044413E-03
2.068923E-03
Phonon frequencies in cm-1 :
- 1.049676E+02 1.069980E+02 2.981590E+02 4.258741E+02 4.486967E+02
- 4.540762E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.07500 0.57500
Phonon energies in Hartree :
4.957773E-04 5.157894E-04 1.342884E-03 1.916340E-03 2.045899E-03
2.088446E-03
Phonon frequencies in cm-1 :
- 1.088106E+02 1.132027E+02 2.947290E+02 4.205880E+02 4.490228E+02
- 4.583609E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.10000 0.60000
Phonon energies in Hartree :
5.172661E-04 5.511624E-04 1.322191E-03 1.891775E-03 2.047750E-03
2.107152E-03
Phonon frequencies in cm-1 :
- 1.135268E+02 1.209662E+02 2.901873E+02 4.151966E+02 4.494292E+02
- 4.624663E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.12500 0.62500
Phonon energies in Hartree :
5.404421E-04 5.905543E-04 1.297680E-03 1.868357E-03 2.049777E-03
2.123922E-03
Phonon frequencies in cm-1 :
- 1.186133E+02 1.296117E+02 2.848079E+02 4.100570E+02 4.498741E+02
- 4.661471E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.15000 0.65000
Phonon energies in Hartree :
5.630436E-04 6.307860E-04 1.271083E-03 1.847285E-03 2.051779E-03
2.138179E-03
Phonon frequencies in cm-1 :
- 1.235738E+02 1.384415E+02 2.789704E+02 4.054322E+02 4.503135E+02
- 4.692760E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.17500 0.67500
Phonon energies in Hartree :
5.830153E-04 6.685009E-04 1.244741E-03 1.829596E-03 2.053566E-03
2.149565E-03
Phonon frequencies in cm-1 :
- 1.279571E+02 1.467190E+02 2.731891E+02 4.015499E+02 4.507056E+02
- 4.717750E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.20000 0.70000
Phonon energies in Hartree :
5.986237E-04 6.999907E-04 1.221723E-03 1.816202E-03 2.054971E-03
2.157848E-03
Phonon frequencies in cm-1 :
- 1.313827E+02 1.536302E+02 2.681371E+02 3.986103E+02 4.510139E+02
- 4.735928E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.22500 0.72500
Phonon energies in Hartree :
6.085459E-04 7.212620E-04 1.205653E-03 1.807840E-03 2.055867E-03
2.162874E-03
Phonon frequencies in cm-1 :
- 1.335604E+02 1.582987E+02 2.646104E+02 3.967749E+02 4.512107E+02
- 4.746961E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.25000 0.75000
Phonon energies in Hartree :
6.119484E-04 7.288358E-04 1.199832E-03 1.804995E-03 2.056175E-03
2.164559E-03
Phonon frequencies in cm-1 :
- 1.343072E+02 1.599610E+02 2.633326E+02 3.961507E+02 4.512783E+02
- 4.750659E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.27500 0.72500
Phonon energies in Hartree :
6.037854E-04 7.304514E-04 1.196572E-03 1.808142E-03 2.052759E-03
2.164768E-03
Phonon frequencies in cm-1 :
- 1.325156E+02 1.603156E+02 2.626172E+02 3.968412E+02 4.505285E+02
- 4.751118E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.30000 0.70000
Phonon energies in Hartree :
5.819525E-04 7.317008E-04 1.188280E-03 1.817196E-03 2.043769E-03
2.164461E-03
Phonon frequencies in cm-1 :
- 1.277238E+02 1.605898E+02 2.607974E+02 3.988285E+02 4.485556E+02
- 4.750444E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.32500 0.67500
Phonon energies in Hartree :
5.512063E-04 7.251126E-04 1.179153E-03 1.831215E-03 2.031977E-03
2.161717E-03
Phonon frequencies in cm-1 :
- 1.209758E+02 1.591438E+02 2.587943E+02 4.019052E+02 4.459675E+02
- 4.744420E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.35000 0.65000
Phonon energies in Hartree :
5.155279E-04 7.032416E-04 1.174767E-03 1.849153E-03 2.020077E-03
2.154899E-03
Phonon frequencies in cm-1 :
- 1.131453E+02 1.543437E+02 2.578316E+02 4.058421E+02 4.433557E+02
- 4.729458E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.37500 0.62500
Phonon energies in Hartree :
4.782610E-04 6.613728E-04 1.179128E-03 1.870240E-03 2.009905E-03
2.143114E-03
Phonon frequencies in cm-1 :
- 1.049662E+02 1.451546E+02 2.587886E+02 4.104701E+02 4.411232E+02
- 4.703591E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.40000 0.60000
Phonon energies in Hartree :
4.425197E-04 6.000997E-04 1.192025E-03 1.894049E-03 2.002303E-03
2.126173E-03
Phonon frequencies in cm-1 :
- 9.712185E+01 1.317067E+02 2.616192E+02 4.156957E+02 4.394548E+02
- 4.666411E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.42500 0.57500
Phonon energies in Hartree :
4.112064E-04 5.257682E-04 1.209534E-03 1.920270E-03 1.997300E-03
2.104519E-03
Phonon frequencies in cm-1 :
- 9.024938E+01 1.153928E+02 2.654620E+02 4.214506E+02 4.383567E+02
- 4.618885E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.45000 0.55000
Phonon energies in Hartree :
3.868451E-04 4.499146E-04 1.226529E-03 1.948270E-03 1.994428E-03
2.079255E-03
Phonon frequencies in cm-1 :
- 8.490268E+01 9.874484E+01 2.691919E+02 4.275958E+02 4.377263E+02
- 4.563437E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.47500 0.52500
Phonon energies in Hartree :
3.713950E-04 3.897691E-04 1.238609E-03 1.976045E-03 1.993053E-03
2.052887E-03
Phonon frequencies in cm-1 :
- 8.151177E+01 8.554444E+01 2.718434E+02 4.336917E+02 4.374245E+02
- 4.505566E+02
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
Phonon energies in Hartree :
3.661020E-04 3.661020E-04 1.242957E-03 1.992660E-03 1.992660E-03
2.036699E-03
Phonon frequencies in cm-1 :
- 8.035010E+01 8.035010E+01 2.727974E+02 4.373383E+02 4.373383E+02
- 4.470039E+02
================================================================================
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 :
0.000000E+00 0.000000E+00 0.000000E+00 1.936675E-03 1.936675E-03
2.076256E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 4.250511E+02 4.250511E+02
- 4.556856E+02
-
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
================================================================================
+Total cpu time 0.114 and wall time 0.136 sec
anaddb : the run completed succesfully.
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