mirror of https://github.com/abinit/abinit.git
153 lines
5.6 KiB
Plaintext
153 lines
5.6 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 3
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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 1 1 1
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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 1
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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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================================================================================
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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)= 15.0000000 0.0000000 0.0000000 G(1)= 0.0666667 0.0000000 0.0000000
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R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
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R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
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Unit cell volume ucvol= 1.5000000E+03 bohr^3
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Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 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) -0.0492116 0.0000000 -0.0000000 H
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2) 0.0492116 -0.0000000 0.0000000 H
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DDB file with 1 blocks has been read.
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.031 and twall 0.031 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 1
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1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
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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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-1.043312E-03 -1.043312E-03 0.000000E+00 0.000000E+00 0.000000E+00
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1.892478E-02
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Phonon frequencies in cm-1 :
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- -2.289805E+02 -2.289805E+02 0.000000E+00 0.000000E+00 0.000000E+00
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- 4.153509E+03
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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 mode # 2
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2.0
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Symmetry characters of vibration mode # 3
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degenerate with vibration modes # 4 to 5
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3.0
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Symmetry characters of vibration mode # 6
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1.0
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================================================================================
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Computation of the electron-phonon changes to the electronic eigenenergies
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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 1.000000E+00
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Will write phonon DOS in file t69_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 -1.043312E-03 5.641896E+04
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51 1.147126E-03 0.000000E+00
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101 3.337564E-03 0.000000E+00
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151 5.528002E-03 0.000000E+00
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201 7.718440E-03 0.000000E+00
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251 9.908878E-03 0.000000E+00
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301 1.209932E-02 0.000000E+00
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351 1.428975E-02 0.000000E+00
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401 1.648019E-02 0.000000E+00
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451 1.867063E-02 0.000000E+00
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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 : 0.000000E+00 0.000000E+00 0.000000E+00
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1 -1.960888E-03 -6.562582E-07
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2 -5.922568E-05 -1.982129E-08
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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 0.075 and wall time 0.075 sec
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anaddb : the run completed succesfully.
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