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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 19h11 )
================================================================================
-outvars_anaddb: echo values of input variables ----------------------
Flags :
ifcflag 1
thmflag 3
Miscellaneous information :
asr 1
Interatomic Force Constants Inputs :
dipdip 0
dipqua 1
quadqu 1
ifcana 0
ifcout 0
Description of grid 1 :
brav -1
ngqpt 1 1 1
nqshft 4
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 5.00000000E-01 0.00000000E+00
Thermal information :
nchan 800
nwchan 10
dostol 2.50000000E-01
thmtol 2.50000000E-01
ntemper 10
temperinc 1.00000000E+02
tempermin 1.00000000E+02
Description of grid 2 (Fourier interp. or BZ sampling):
ng2qpt 0 0 0
ngrids 4
q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00
First list of wavevector (reduced coord.) :
nph1l 4
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00
5.00000000E-01 5.00000000E-01 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)= 4.3000000 0.0000000 0.0000000 G(1)= 0.2325581 0.0000000 0.0000000
R(2)= 0.0000000 4.3000000 0.0000000 G(2)= 0.0000000 0.2325581 0.0000000
R(3)= 0.0000000 0.0000000 4.3000000 G(3)= 0.0000000 0.0000000 0.2325581
Unit cell volume ucvol= 7.9507000E+01 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 He
2) 0.5000000 0.5000000 0.5000000 He
DDB file with 4 blocks has been read.
================================================================================
Calculation of the interatomic forces
-begin at tcpu 0.028 and twall 0.028 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 3.399576E-03 3.399576E-03
3.399576E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 7.461207E+02 7.461207E+02
- 7.461207E+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
Symmetry characters of vibration mode # 4
degenerate with vibration modes # 5 to 6
3.0
Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
Phonon energies in Hartree :
3.080795E-03 3.080795E-03 4.352641E-03 4.352641E-03 5.766542E-03
5.766542E-03
Phonon frequencies in cm-1 :
- 6.761565E+02 6.761565E+02 9.552943E+02 9.552943E+02 1.265610E+03
- 1.265610E+03
Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
Phonon energies in Hartree :
3.080795E-03 3.080795E-03 4.352641E-03 4.352641E-03 5.766542E-03
5.766542E-03
Phonon frequencies in cm-1 :
- 6.761565E+02 6.761565E+02 9.552943E+02 9.552943E+02 1.265610E+03
- 1.265610E+03
Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
Phonon energies in Hartree :
3.080795E-03 3.080795E-03 4.352641E-03 4.352641E-03 5.766542E-03
5.766542E-03
Phonon frequencies in cm-1 :
- 6.761565E+02 6.761565E+02 9.552943E+02 9.552943E+02 1.265610E+03
- 1.265610E+03
================================================================================
Computation of the electron-phonon changes to the electronic eigenenergies
thmeig : list of q wavevectors, with integration weights
1 0.000000E+00 0.000000E+00 0.000000E+00 2.500000E-01
2 0.000000E+00 5.000000E-01 5.000000E-01 2.500000E-01
3 5.000000E-01 0.000000E+00 5.000000E-01 2.500000E-01
4 5.000000E-01 5.000000E-01 0.000000E+00 2.500000E-01
Will write phonon DOS in file t57_ep_PDS
For checking purposes, write ten values in the present file.
Index Energy (in Ha) DOS
1 0.000000E+00 2.100236E+04
51 6.355908E-04 0.000000E+00
101 1.271182E-03 0.000000E+00
151 1.906772E-03 0.000000E+00
201 2.542363E-03 0.000000E+00
251 3.177954E-03 2.384799E-06
301 3.813545E-03 0.000000E+00
351 4.449136E-03 3.288722E-06
401 5.084727E-03 0.000000E+00
451 5.720317E-03 2.025643E+02
--------------------------------------------------------------------------------
Electron-phonon change of electronic structure.
The temperature-dependent values are written in the _TBS file.
Here follows, for each electronic wavevector and band :
zero-point renormalisation (Ha) and linear slope (Ha/Kelvin)
Kpt number 1, with reduced coordinates : 0.000000E+00 5.000000E-01 0.000000E+00
1 -1.775403E-03 -2.462436E-06
2 -1.775403E-03 -2.462436E-06
3 2.646835E-03 4.758184E-06
4 2.646835E-03 4.758184E-06
5 6.495697E-04 1.204660E-06
6 6.495697E-04 1.204660E-06
7 6.495697E-04 1.204660E-06
8 6.495697E-04 1.204660E-06
Kpt number 2, with reduced coordinates : 5.000000E-01 0.000000E+00 0.000000E+00
1 -1.775403E-03 -2.462436E-06
2 -1.775403E-03 -2.462436E-06
3 2.646835E-03 4.758184E-06
4 2.646835E-03 4.758184E-06
5 6.495697E-04 1.204660E-06
6 6.495697E-04 1.204660E-06
7 6.495697E-04 1.204660E-06
8 6.495697E-04 1.204660E-06
Kpt number 3, with reduced coordinates : 0.000000E+00 0.000000E+00 5.000000E-01
1 -1.775403E-03 -2.462436E-06
2 -1.775403E-03 -2.462436E-06
3 2.646835E-03 4.758184E-06
4 2.646835E-03 4.758184E-06
5 6.495697E-04 1.204660E-06
6 6.495697E-04 1.204660E-06
7 6.495697E-04 1.204660E-06
8 6.495697E-04 1.204660E-06
Kpt number 4, with reduced coordinates : 5.000000E-01 5.000000E-01 5.000000E-01
1 1.970635E-03 3.463283E-06
2 1.970635E-03 3.463283E-06
3 -3.291345E-03 -5.274907E-06
4 -3.291345E-03 -5.274907E-06
5 -3.291345E-03 -5.274907E-06
6 -3.291345E-03 -5.274907E-06
7 -3.291345E-03 -5.274907E-06
8 -3.291345E-03 -5.274907E-06
-
- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
================================================================================
+Total cpu time 0.084 and wall time 0.084 sec
anaddb : the run completed succesfully.
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