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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
thmflag 1
Miscellaneous information :
asr 1
Interatomic Force Constants Inputs :
dipdip 1
dipqua 1
quadqu 1
ifcana 0
ifcout 0
Description of grid 1 :
brav 1
ngqpt 4 4 4
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
Thermal information :
nchan 1250
nwchan 5
dostol 2.50000000E-01
thmtol 1.20000000E-01
ntemper 10
temperinc 2.00000000E+01
tempermin 2.00000000E+01
Description of grid 2 (Fourier interp. or BZ sampling):
ng2qpt 20 20 20
ngrids 5
q2shft 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 0.026 and twall 0.072 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
================================================================================
Calculation of phonon density of states,
thermodynamical properties,
and Debye-Waller factors.
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
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 8 .
gij with channel width= 5 newly converged
iatom,iwchan,igqpt2(i),gij error= 3 5 4 4 4 0.00000
gij with channel width= 4 newly converged
iatom,iwchan,igqpt2(i),gij error= 3 4 4 4 4 0.00000
gij with channel width= 3 newly converged
iatom,iwchan,igqpt2(i),gij error= 3 3 4 4 4 0.00000
gij with channel width= 2 newly converged
iatom,iwchan,igqpt2(i),gij error= 3 2 4 4 4 0.00000
gij with channel width= 1 newly converged
iatom,iwchan,igqpt2(i),gij error= 3 1 4 4 4 0.00000
Homogeneous q point set in the B.Z.
Grid q points : 512
greater than 80, so only write 20 of them
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 1.25000000E-01 0.00000000E+00 0.00000000E+00
3) 2.50000000E-01 0.00000000E+00 0.00000000E+00
4) 3.75000000E-01 0.00000000E+00 0.00000000E+00
5) 5.00000000E-01 0.00000000E+00 0.00000000E+00
6) -3.75000000E-01 0.00000000E+00 0.00000000E+00
7) -2.50000000E-01 0.00000000E+00 0.00000000E+00
8) -1.25000000E-01 0.00000000E+00 0.00000000E+00
9) 0.00000000E+00 1.25000000E-01 0.00000000E+00
10) 1.25000000E-01 1.25000000E-01 0.00000000E+00
11) 2.50000000E-01 1.25000000E-01 0.00000000E+00
12) 3.75000000E-01 1.25000000E-01 0.00000000E+00
13) 5.00000000E-01 1.25000000E-01 0.00000000E+00
14) -3.75000000E-01 1.25000000E-01 0.00000000E+00
15) -2.50000000E-01 1.25000000E-01 0.00000000E+00
16) -1.25000000E-01 1.25000000E-01 0.00000000E+00
17) 0.00000000E+00 2.50000000E-01 0.00000000E+00
18) 1.25000000E-01 2.50000000E-01 0.00000000E+00
19) 2.50000000E-01 2.50000000E-01 0.00000000E+00
20) 3.75000000E-01 2.50000000E-01 0.00000000E+00
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 29 .
Homogeneous q point set in the B.Z.
Grid q points : 1728
greater than 80, so only write 20 of them
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 8.33333333E-02 0.00000000E+00 0.00000000E+00
3) 1.66666667E-01 0.00000000E+00 0.00000000E+00
4) 2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 3.33333333E-01 0.00000000E+00 0.00000000E+00
6) 4.16666667E-01 0.00000000E+00 0.00000000E+00
7) 5.00000000E-01 0.00000000E+00 0.00000000E+00
8) -4.16666667E-01 0.00000000E+00 0.00000000E+00
9) -3.33333333E-01 0.00000000E+00 0.00000000E+00
10) -2.50000000E-01 0.00000000E+00 0.00000000E+00
11) -1.66666667E-01 0.00000000E+00 0.00000000E+00
12) -8.33333333E-02 0.00000000E+00 0.00000000E+00
13) 0.00000000E+00 8.33333333E-02 0.00000000E+00
14) 8.33333333E-02 8.33333333E-02 0.00000000E+00
15) 1.66666667E-01 8.33333333E-02 0.00000000E+00
16) 2.50000000E-01 8.33333333E-02 0.00000000E+00
17) 3.33333333E-01 8.33333333E-02 0.00000000E+00
18) 4.16666667E-01 8.33333333E-02 0.00000000E+00
19) 5.00000000E-01 8.33333333E-02 0.00000000E+00
20) -4.16666667E-01 8.33333333E-02 0.00000000E+00
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 72 .
Homogeneous q point set in the B.Z.
Grid q points : 4096
greater than 80, so only write 20 of them
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 6.25000000E-02 0.00000000E+00 0.00000000E+00
3) 1.25000000E-01 0.00000000E+00 0.00000000E+00
4) 1.87500000E-01 0.00000000E+00 0.00000000E+00
5) 2.50000000E-01 0.00000000E+00 0.00000000E+00
6) 3.12500000E-01 0.00000000E+00 0.00000000E+00
7) 3.75000000E-01 0.00000000E+00 0.00000000E+00
8) 4.37500000E-01 0.00000000E+00 0.00000000E+00
9) 5.00000000E-01 0.00000000E+00 0.00000000E+00
10) -4.37500000E-01 0.00000000E+00 0.00000000E+00
11) -3.75000000E-01 0.00000000E+00 0.00000000E+00
12) -3.12500000E-01 0.00000000E+00 0.00000000E+00
13) -2.50000000E-01 0.00000000E+00 0.00000000E+00
14) -1.87500000E-01 0.00000000E+00 0.00000000E+00
15) -1.25000000E-01 0.00000000E+00 0.00000000E+00
16) -6.25000000E-02 0.00000000E+00 0.00000000E+00
17) 0.00000000E+00 6.25000000E-02 0.00000000E+00
18) 6.25000000E-02 6.25000000E-02 0.00000000E+00
19) 1.25000000E-01 6.25000000E-02 0.00000000E+00
20) 1.87500000E-01 6.25000000E-02 0.00000000E+00
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 145 .
DOS with channel width= 5 newly converged
with maximal error = 0.23320
Homogeneous q point set in the B.Z.
Grid q points : 8000
greater than 80, so only write 20 of them
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 5.00000000E-02 0.00000000E+00 0.00000000E+00
3) 1.00000000E-01 0.00000000E+00 0.00000000E+00
4) 1.50000000E-01 0.00000000E+00 0.00000000E+00
5) 2.00000000E-01 0.00000000E+00 0.00000000E+00
6) 2.50000000E-01 0.00000000E+00 0.00000000E+00
7) 3.00000000E-01 0.00000000E+00 0.00000000E+00
8) 3.50000000E-01 0.00000000E+00 0.00000000E+00
9) 4.00000000E-01 0.00000000E+00 0.00000000E+00
10) 4.50000000E-01 0.00000000E+00 0.00000000E+00
11) 5.00000000E-01 0.00000000E+00 0.00000000E+00
12) -4.50000000E-01 0.00000000E+00 0.00000000E+00
13) -4.00000000E-01 0.00000000E+00 0.00000000E+00
14) -3.50000000E-01 0.00000000E+00 0.00000000E+00
15) -3.00000000E-01 0.00000000E+00 0.00000000E+00
16) -2.50000000E-01 0.00000000E+00 0.00000000E+00
17) -2.00000000E-01 0.00000000E+00 0.00000000E+00
18) -1.50000000E-01 0.00000000E+00 0.00000000E+00
19) -1.00000000E-01 0.00000000E+00 0.00000000E+00
20) -5.00000000E-02 0.00000000E+00 0.00000000E+00
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 256 .
DOS with channel width= 4 newly converged
with maximal error = 0.18559
# At T F(J/mol-c) E(J/mol-c) S(J/(mol-c.K)) C(J/(mol-c.K)) Omega_mean(cm-1)
# (A mol-c is the abbreviation of a mole-cell, that is, the
# number of Avogadro times the atoms in a unit cell)
2.000E+01 8.1419559E+03 8.1501417E+03 4.0928768E-01 1.4415318E+00 7.1411733E+01
4.000E+01 8.1092467E+03 8.2405281E+03 3.2820353E+00 7.8731981E+00 9.4103936E+01
6.000E+01 8.0009562E+03 8.4607136E+03 7.6626233E+00 1.3964990E+01 1.1310322E+02
8.000E+01 7.8003751E+03 8.7942415E+03 1.2423330E+01 1.9306352E+01 1.3604882E+02
1.000E+02 7.5035207E+03 9.2298172E+03 1.7262965E+01 2.4161773E+01 1.5714732E+02
1.200E+02 7.1101931E+03 9.7565792E+03 2.2053218E+01 2.8400998E+01 1.7346796E+02
1.400E+02 6.6223135E+03 1.0361206E+04 2.6706378E+01 3.1946856E+01 1.8536712E+02
1.600E+02 6.0432217E+03 1.1030092E+04 3.1167939E+01 3.4840211E+01 1.9398178E+02
1.800E+02 5.3770542E+03 1.1751107E+04 3.5411405E+01 3.7177565E+01 2.0029852E+02
2.000E+02 4.6282697E+03 1.2514191E+04 3.9429605E+01 3.9063893E+01 2.0501920E+02
-
- Proc. 0 individual time (sec): cpu= 1.8 wall= 1.8
================================================================================
+Total cpu time 1.754 and wall time 1.827 sec
anaddb : the run completed succesfully.
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