mirror of https://github.com/abinit/abinit.git
170 lines
7.2 KiB
Plaintext
170 lines
7.2 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 19h16 )
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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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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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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)= 0.0000000 5.0838809 5.0838809 G(1)= -0.0983501 0.0983501 0.0983501
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R(2)= 5.0838809 0.0000000 5.0838809 G(2)= 0.0983501 -0.0983501 0.0983501
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R(3)= 5.0838809 5.0838809 0.0000000 G(3)= 0.0983501 0.0983501 -0.0983501
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Unit cell volume ucvol= 2.6279439E+02 bohr^3
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Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+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) 0.0000000 0.0000000 0.0000000 Si
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2) 0.2500000 0.2500000 0.2500000 Si
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DDB file with 4 blocks has been read.
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================================================================================
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Dynamical Quadrupoles Tensor (units: e Bohr)
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atom dir Qxx Qyy Qzz Qyz Qxz Qxy
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1 x 0.000000 0.000000 0.000000 16.330466 0.000000 0.000000
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1 y -0.000000 0.000000 -0.000000 0.000000 16.330466 0.000000
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1 z -0.000000 -0.000000 0.000000 -0.000000 0.000000 16.330466
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2 x -0.000000 -0.000000 -0.000000 -16.330471 -0.000000 -0.000000
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2 y 0.000000 -0.000000 0.000000 -0.000000 -16.330471 -0.000000
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2 z -0.000000 -0.000000 -0.000000 0.000000 -0.000000 -16.330471
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================================================================================
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Dielectric Tensor and Effective Charges
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anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
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and impose the ASR on the effective charges
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The violation of the charge neutrality conditions
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by the effective charges is as follows :
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atom electric field
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displacement direction
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1 1 -0.188514 0.000000
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1 2 0.000000 0.000000
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1 3 0.000000 0.000000
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2 1 0.000000 0.000000
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2 2 -0.188514 0.000000
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2 3 -0.000000 0.000000
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3 1 -0.000000 0.000000
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3 2 -0.000000 0.000000
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3 3 -0.188514 0.000000
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Effective charge tensors after
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imposition of the charge neutrality (if requested by user),
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and eventual restriction to some part :
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atom displacement
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1 1 0.000000E+00 0.000000E+00 0.000000E+00
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1 2 0.000000E+00 0.000000E+00 0.000000E+00
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1 3 0.000000E+00 0.000000E+00 0.000000E+00
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2 1 0.000000E+00 0.000000E+00 0.000000E+00
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2 2 0.000000E+00 0.000000E+00 0.000000E+00
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2 3 0.000000E+00 0.000000E+00 0.000000E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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================================================================================
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Calculation of the interatomic forces
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-begin at tcpu 0.031 and twall 0.033 sec
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Warning : due to the use of quadrupolar fields, the width of the reciprocal space gaussians
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in ewald9 has been set to eta= 1.2618 1/bohr and the real-space sums have been neglected.
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One should check whether this choice leads to correct results for the specific system under study and q-point grid.
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It is recommended to check that calculations with dipdip=1 and -1 (both with dipquad=0 and quadquad=0)
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lead to identical results. Otherwise increase the resolution of the q-point grid and repeat this test.
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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 2.343602E-03 2.343602E-03
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2.343602E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 5.143613E+02 5.143613E+02
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- 5.143613E+02
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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 -3.0 -1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0
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-0.0 0.0 0.0 -0.0 0.0 -0.0 -0.0 0.0 1.0 -1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
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0.0 -0.0 -0.0 0.0 -0.0 0.0 0.0 -0.0 1.0 -1.0 1.0 -1.0 -1.0 1.0 -1.0 1.0
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Symmetry characters of vibration mode # 4
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degenerate with vibration modes # 5 to 6
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3.0 3.0 -1.0 -1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0 1.0 1.0 -1.0 -1.0
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-0.0 -0.0 -0.0 -0.0 0.0 0.0 0.0 0.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0 1.0 1.0
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-0.0 -0.0 0.0 0.0 0.0 0.0 -0.0 -0.0 1.0 1.0 1.0 1.0 -1.0 -1.0 -1.0 -1.0
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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 0.050 and wall time 0.053 sec
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anaddb : the run completed succesfully.
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