mirror of https://github.com/abinit/abinit.git
262 lines
11 KiB
Plaintext
262 lines
11 KiB
Plaintext
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.Version 10.1.4.5 of ANADDB, released Sep 2024.
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.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
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.Copyright (C) 1998-2025 ABINIT group .
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ANADDB comes with ABSOLUTELY NO WARRANTY.
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It is free software, and you are welcome to redistribute it
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under certain conditions (GNU General Public License,
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see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
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ABINIT is a project of the Universite Catholique de Louvain,
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Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
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Please read https://docs.abinit.org/theory/acknowledgments for suggested
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acknowledgments of the ABINIT effort.
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For more information, see https://www.abinit.org .
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.Starting date : Fri 13 Sep 2024.
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- ( at 19h11 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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ifcflag 1
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thmflag 5
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Miscellaneous information :
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asr 1
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Interatomic Force Constants Inputs :
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dipdip 0
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dipqua 1
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quadqu 1
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ifcana 0
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ifcout 0
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Description of grid 1 :
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brav 1
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ngqpt 2 2 2
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nqshft 1
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q1shft
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0.00000000E+00 0.00000000E+00 0.00000000E+00
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Thermal information :
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nchan 800
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nwchan 10
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dostol 2.50000000E-01
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thmtol 2.50000000E-01
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ntemper 10
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temperinc 1.00000000E+02
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tempermin 1.00000000E+02
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Description of grid 2 (Fourier interp. or BZ sampling):
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ng2qpt 0 0 0
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ngrids 4
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q2shft 0.00000000E+00 0.00000000E+00 0.00000000E+00
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First list of wavevector (reduced coord.) :
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nph1l 8
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qph1l
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0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00
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5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00
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0.00000000E+00 5.00000000E-01 0.00000000E+00 1.000E+00
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5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00
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0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00
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5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00
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0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00
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5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00
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================================================================================
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read the DDB information and perform some checks
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==== Info on the Cryst% object ====
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Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
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R(1)= -2.1500000 2.1500000 2.1500000 G(1)= 0.0000000 0.2325581 0.2325581
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R(2)= 2.1500000 -2.1500000 2.1500000 G(2)= 0.2325581 0.0000000 0.2325581
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R(3)= 2.1500000 2.1500000 -2.1500000 G(3)= 0.2325581 0.2325581 0.0000000
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Unit cell volume ucvol= 3.9753500E+01 bohr^3
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Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
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Time-reversal symmetry is present
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Reduced atomic positions [iatom, xred, symbol]:
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1) 0.0000000 0.0000000 0.0000000 He
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DDB file with 8 blocks has been read.
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.029 and twall 0.029 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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The interatomic forces have been obtained
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================================================================================
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Treat the first list of vectors
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
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Phonon energies in Hartree :
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0.000000E+00 0.000000E+00 0.000000E+00
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00
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Analysis of degeneracies and characters (maximum tolerance=1.00E-06 a.u.)
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For each vibration mode, or group of modes if degenerate,
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the characters are given for each symmetry operation (see the list in the log file).
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Symmetry characters of vibration mode # 1
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degenerate with vibration modes # 2 to 3
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3.0
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Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000
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Phonon energies in Hartree :
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3.080797E-03 4.352642E-03 5.766547E-03
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Phonon frequencies in cm-1 :
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- 6.761567E+02 9.552946E+02 1.265611E+03
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Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000
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Phonon energies in Hartree :
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3.080797E-03 4.352642E-03 5.766547E-03
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Phonon frequencies in cm-1 :
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- 6.761567E+02 9.552946E+02 1.265611E+03
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000
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Phonon energies in Hartree :
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3.080797E-03 4.352644E-03 5.766547E-03
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Phonon frequencies in cm-1 :
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- 6.761567E+02 9.552950E+02 1.265611E+03
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Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
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Phonon energies in Hartree :
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3.080797E-03 4.352642E-03 5.766547E-03
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Phonon frequencies in cm-1 :
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- 6.761567E+02 9.552946E+02 1.265611E+03
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Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000
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Phonon energies in Hartree :
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3.080797E-03 4.352644E-03 5.766547E-03
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Phonon frequencies in cm-1 :
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- 6.761567E+02 9.552950E+02 1.265611E+03
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Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000
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Phonon energies in Hartree :
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3.080797E-03 4.352644E-03 5.766547E-03
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Phonon frequencies in cm-1 :
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- 6.761567E+02 9.552950E+02 1.265611E+03
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Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000
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Phonon energies in Hartree :
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3.399577E-03 3.399578E-03 3.399578E-03
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Phonon frequencies in cm-1 :
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- 7.461210E+02 7.461211E+02 7.461211E+02
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================================================================================
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Computation of the electron-phonon changes to the electronic eigenenergies
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Homogeneous q point set in the B.Z.
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Grid q points : 8
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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2) 5.00000000E-01 0.00000000E+00 0.00000000E+00
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3) 0.00000000E+00 5.00000000E-01 0.00000000E+00
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4) 5.00000000E-01 5.00000000E-01 0.00000000E+00
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5) 0.00000000E+00 0.00000000E+00 5.00000000E-01
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6) 5.00000000E-01 0.00000000E+00 5.00000000E-01
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7) 0.00000000E+00 5.00000000E-01 5.00000000E-01
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8) 5.00000000E-01 5.00000000E-01 5.00000000E-01
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thmeig : list of q wavevectors, with integration weights
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1 0.000000E+00 0.000000E+00 0.000000E+00 1.250000E-01
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2 5.000000E-01 0.000000E+00 0.000000E+00 1.250000E-01
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3 0.000000E+00 5.000000E-01 0.000000E+00 1.250000E-01
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4 5.000000E-01 5.000000E-01 0.000000E+00 1.250000E-01
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5 0.000000E+00 0.000000E+00 5.000000E-01 1.250000E-01
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6 5.000000E-01 0.000000E+00 5.000000E-01 1.250000E-01
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7 0.000000E+00 5.000000E-01 5.000000E-01 1.250000E-01
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8 5.000000E-01 5.000000E-01 5.000000E-01 1.250000E-01
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Will write phonon DOS in file t53_ep_PDS
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For checking purposes, write ten values in the present file.
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Index Energy (in Ha) DOS
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1 -1.151435E-06 1.057855E+04
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51 6.345553E-04 0.000000E+00
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101 1.270262E-03 0.000000E+00
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151 1.905969E-03 0.000000E+00
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201 2.541676E-03 0.000000E+00
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251 3.177382E-03 1.573386E-06
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301 3.813089E-03 0.000000E+00
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351 4.448796E-03 1.938508E-06
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401 5.084502E-03 0.000000E+00
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451 5.720209E-03 9.866630E+01
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--------------------------------------------------------------------------------
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Electron-phonon change of electronic structure.
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The temperature-dependent values are written in the _TBS file.
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Here follows, for each electronic wavevector and band :
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zero-point renormalisation (Ha) and linear slope (Ha/Kelvin)
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Kpt number 1, with reduced coordinates : 2.500000E-01 2.500000E-01 2.500000E-01
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1 1.970638E-03 3.463287E-06
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2 -3.291344E-03 -5.274903E-06
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3 -3.291344E-03 -5.274902E-06
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4 -3.291344E-03 -5.274903E-06
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Kpt number 2, with reduced coordinates : -2.500000E-01 2.500000E-01 2.500000E-01
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1 -1.775400E-03 -2.462430E-06
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2 2.646823E-03 4.758163E-06
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3 6.495856E-04 1.204686E-06
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4 6.495857E-04 1.204686E-06
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Kpt number 3, with reduced coordinates : 2.500000E-01 -2.500000E-01 2.500000E-01
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1 -1.775400E-03 -2.462430E-06
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2 2.646823E-03 4.758163E-06
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3 6.495856E-04 1.204686E-06
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4 6.495856E-04 1.204686E-06
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Kpt number 4, with reduced coordinates : -2.500000E-01 -2.500000E-01 2.500000E-01
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1 -1.775400E-03 -2.462430E-06
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2 2.646823E-03 4.758163E-06
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3 6.495856E-04 1.204686E-06
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4 6.495857E-04 1.204686E-06
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Kpt number 5, with reduced coordinates : 2.500000E-01 2.500000E-01 -2.500000E-01
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1 -1.775400E-03 -2.462430E-06
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2 2.646823E-03 4.758163E-06
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3 6.495857E-04 1.204686E-06
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4 6.495856E-04 1.204686E-06
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Kpt number 6, with reduced coordinates : -2.500000E-01 2.500000E-01 -2.500000E-01
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1 -1.775400E-03 -2.462430E-06
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2 2.646823E-03 4.758163E-06
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3 6.495857E-04 1.204686E-06
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4 6.495857E-04 1.204686E-06
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Kpt number 7, with reduced coordinates : 2.500000E-01 -2.500000E-01 -2.500000E-01
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1 -1.775400E-03 -2.462430E-06
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2 2.646823E-03 4.758163E-06
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3 6.495857E-04 1.204686E-06
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4 6.495856E-04 1.204686E-06
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Kpt number 8, with reduced coordinates : -2.500000E-01 -2.500000E-01 -2.500000E-01
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1 1.970638E-03 3.463287E-06
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2 -3.291344E-03 -5.274903E-06
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3 -3.291343E-03 -5.274902E-06
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4 -3.291344E-03 -5.274903E-06
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-
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- Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1
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================================================================================
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+Total cpu time 0.080 and wall time 0.080 sec
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anaddb : the run completed succesfully.
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