mirror of https://github.com/abinit/abinit.git
217 lines
9.2 KiB
Plaintext
217 lines
9.2 KiB
Plaintext
|
|
.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 19h15 )
|
|
|
|
|
|
================================================================================
|
|
|
|
-outvars_anaddb: echo values of input variables ----------------------
|
|
|
|
First list of wavevector (reduced coord.) :
|
|
nph1l 1
|
|
qph1l
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+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)= 5.7516427 -9.9524878 0.0000000 G(1)= 0.0869317 -0.0502387 0.0000000
|
|
R(2)= 5.7516427 9.9524878 0.0000000 G(2)= 0.0869317 0.0502387 0.0000000
|
|
R(3)= 0.0000000 0.0000000 9.0914483 G(3)= 0.0000000 0.0000000 0.1099935
|
|
Unit cell volume ucvol= 1.0408464E+03 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.19951902E+02 degrees
|
|
Time-reversal symmetry is present
|
|
Reduced atomic positions [iatom, xred, symbol]:
|
|
1) 0.5036991 0.1731798 0.4980169 Na
|
|
2) 0.1731798 0.5036991 0.4980169 Na
|
|
3) 0.4963009 0.8268202 0.9980169 Na
|
|
4) 0.8268202 0.4963009 0.9980169 Na
|
|
5) 0.8417492 0.8417492 0.4611135 Si
|
|
6) 0.1582508 0.1582508 0.9611135 Si
|
|
7) 0.0859587 0.0859587 0.6223103 O
|
|
8) 0.9140413 0.9140413 0.1223103 O
|
|
9) 0.5811871 0.8414808 0.5169712 O
|
|
10) 0.4188129 0.1585192 0.0169712 O
|
|
11) 0.8414808 0.5811871 0.5169712 O
|
|
12) 0.1585192 0.4188129 0.0169712 O
|
|
|
|
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
|
|
|
|
Effective charge tensors after
|
|
imposition of the charge neutrality (if requested by user),
|
|
and eventual restriction to some part :
|
|
atom displacement
|
|
1 1 1.028874E+00 1.618259E-02 -1.512360E-02
|
|
1 2 -6.019358E-02 1.056421E+00 1.381901E-02
|
|
1 3 -1.368700E-02 4.741111E-03 1.041306E+00
|
|
2 1 1.028874E+00 -1.618259E-02 -1.512360E-02
|
|
2 2 6.019358E-02 1.056421E+00 -1.381901E-02
|
|
2 3 -1.368700E-02 -4.741111E-03 1.041306E+00
|
|
3 1 1.028874E+00 1.618259E-02 1.512360E-02
|
|
3 2 -6.019358E-02 1.056421E+00 -1.381901E-02
|
|
3 3 1.368700E-02 -4.741111E-03 1.041306E+00
|
|
4 1 1.028874E+00 -1.618259E-02 1.512360E-02
|
|
4 2 6.019358E-02 1.056421E+00 1.381901E-02
|
|
4 3 1.368700E-02 4.741111E-03 1.041306E+00
|
|
5 1 2.789863E+00 7.832731E-17 1.673059E-01
|
|
5 2 1.274024E-17 2.579098E+00 -2.020058E-18
|
|
5 3 -2.480729E-01 0.000000E+00 3.002188E+00
|
|
6 1 2.789863E+00 7.832731E-17 -1.673059E-01
|
|
6 2 2.363047E-17 2.579098E+00 2.020058E-18
|
|
6 3 2.480729E-01 0.000000E+00 3.002188E+00
|
|
7 1 -1.837665E+00 2.773476E-16 -7.629332E-01
|
|
7 2 1.882719E-17 -1.022240E+00 1.362528E-17
|
|
7 3 -6.451517E-01 0.000000E+00 -2.330057E+00
|
|
8 1 -1.837665E+00 2.773476E-16 7.629332E-01
|
|
8 2 1.882719E-17 -1.022240E+00 -1.362528E-17
|
|
8 3 6.451517E-01 0.000000E+00 -2.330057E+00
|
|
9 1 -1.505144E+00 2.620232E-01 2.410132E-02
|
|
9 2 3.760191E-01 -1.834772E+00 -9.425671E-02
|
|
9 3 8.942113E-02 -7.221322E-02 -1.377178E+00
|
|
10 1 -1.505144E+00 2.620232E-01 -2.410132E-02
|
|
10 2 3.760191E-01 -1.834772E+00 9.425671E-02
|
|
10 3 -8.942113E-02 7.221322E-02 -1.377178E+00
|
|
11 1 -1.505144E+00 -2.620232E-01 2.410132E-02
|
|
11 2 -3.760191E-01 -1.834772E+00 9.425671E-02
|
|
11 3 8.942113E-02 7.221322E-02 -1.377178E+00
|
|
12 1 -1.505144E+00 -2.620232E-01 -2.410132E-02
|
|
12 2 -3.760191E-01 -1.834772E+00 -9.425671E-02
|
|
12 3 -8.942113E-02 -7.221322E-02 -1.377178E+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 :
|
|
-1.737665E-04 1.845966E-06 1.385318E-04 6.280322E-04 7.278206E-04
|
|
8.035222E-04 8.396233E-04 8.650919E-04 8.734453E-04 8.936727E-04
|
|
9.110054E-04 9.435039E-04 1.030657E-03 1.064093E-03 1.066865E-03
|
|
1.073485E-03 1.074566E-03 1.169546E-03 1.174489E-03 1.317844E-03
|
|
1.324896E-03 1.685125E-03 1.724881E-03 1.804837E-03 1.818947E-03
|
|
2.175841E-03 2.273475E-03 2.348673E-03 2.567356E-03 3.163779E-03
|
|
3.896382E-03 3.961282E-03 4.250635E-03 4.309916E-03 4.552081E-03
|
|
4.556365E-03
|
|
Phonon frequencies in cm-1 :
|
|
- -3.813734E+01 4.051427E-01 3.040422E+01 1.378371E+02 1.597382E+02
|
|
- 1.763527E+02 1.842760E+02 1.898657E+02 1.916991E+02 1.961385E+02
|
|
- 1.999426E+02 2.070752E+02 2.262030E+02 2.335414E+02 2.341497E+02
|
|
- 2.356027E+02 2.358401E+02 2.566857E+02 2.577706E+02 2.892332E+02
|
|
- 2.907811E+02 3.698421E+02 3.785676E+02 3.961160E+02 3.992128E+02
|
|
- 4.775419E+02 4.989701E+02 5.154741E+02 5.634695E+02 6.943692E+02
|
|
- 8.551570E+02 8.694008E+02 9.329064E+02 9.459172E+02 9.990663E+02
|
|
- 1.000006E+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
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 2
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 3
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 4
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 5
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 6
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 7
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 8
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 9
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 10
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 11
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 12
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 13
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 14
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 15
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 16
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 17
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 18
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 19
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 20
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 21
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 22
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 23
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 24
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 25
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 26
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 27
|
|
1.0 -1.0 -1.0 1.0
|
|
Symmetry characters of vibration mode # 28
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 29
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 30
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 31
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 32
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 33
|
|
1.0 1.0 -1.0 -1.0
|
|
Symmetry characters of vibration mode # 34
|
|
1.0 1.0 1.0 1.0
|
|
Symmetry characters of vibration mode # 35
|
|
1.0 -1.0 1.0 -1.0
|
|
Symmetry characters of vibration mode # 36
|
|
1.0 -1.0 -1.0 1.0
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
|
|
|
|
================================================================================
|
|
|
|
+Total cpu time 0.046 and wall time 0.046 sec
|
|
|
|
anaddb : the run completed succesfully.
|