mirror of https://github.com/abinit/abinit.git
190 lines
7.6 KiB
Plaintext
190 lines
7.6 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 19h08 )
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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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nsphere 17
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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 2
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ngqpt 8 8 8
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nqshft 1
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q1shft
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5.00000000E-01 5.00000000E-01 5.00000000E-01
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First list of wavevector (reduced coord.) :
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nph1l 4
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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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5.00000000E-01 5.00000000E-01 0.00000000E+00 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)= 0.0000000 5.0900000 5.0900000 G(1)= -0.0982318 0.0982318 0.0982318
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R(2)= 5.0900000 0.0000000 5.0900000 G(2)= 0.0982318 -0.0982318 0.0982318
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R(3)= 5.0900000 5.0900000 0.0000000 G(3)= 0.0982318 0.0982318 -0.0982318
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Unit cell volume ucvol= 2.6374446E+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 no
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2) 0.2500000 0.2500000 0.2500000 no
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DDB file with 11 blocks has been read.
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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 8.000000 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 8.000000 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 8.000000 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 0.029 and twall 0.029 sec
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Homogeneous q point set in the B.Z.
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Grid q points : 256
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greater than 80, so only write 20 of them
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1) 1.25000000E-01 1.25000000E-01 1.25000000E-01
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2) 1.25000000E-01 2.50000000E-01 2.50000000E-01
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3) 1.25000000E-01 3.75000000E-01 3.75000000E-01
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4) 1.25000000E-01 5.00000000E-01 5.00000000E-01
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5) 1.25000000E-01 -3.75000000E-01 -3.75000000E-01
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6) 1.25000000E-01 -2.50000000E-01 -2.50000000E-01
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7) 1.25000000E-01 -1.25000000E-01 -1.25000000E-01
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8) 1.25000000E-01 -5.55111512E-17 -5.55111512E-17
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9) 2.50000000E-01 1.25000000E-01 2.50000000E-01
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10) 2.50000000E-01 2.50000000E-01 3.75000000E-01
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11) 2.50000000E-01 3.75000000E-01 5.00000000E-01
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12) 2.50000000E-01 5.00000000E-01 6.25000000E-01
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13) 2.50000000E-01 -3.75000000E-01 -2.50000000E-01
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14) 2.50000000E-01 -2.50000000E-01 -1.25000000E-01
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15) 2.50000000E-01 -1.25000000E-01 -5.55111512E-17
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16) 2.50000000E-01 -5.55111512E-17 1.25000000E-01
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17) 3.75000000E-01 1.25000000E-01 3.75000000E-01
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18) 3.75000000E-01 2.50000000E-01 5.00000000E-01
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19) 3.75000000E-01 3.75000000E-01 6.25000000E-01
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20) 3.75000000E-01 -2.50000000E-01 -1.11022302E-16
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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 2.299781E-03 2.299781E-03
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2.299781E-03
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Phonon frequencies in cm-1 :
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- 0.000000E+00 0.000000E+00 0.000000E+00 5.047436E+02 5.047436E+02
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- 5.047436E+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 -1.0 -1.0 -1.0 0.0 -0.0 -0.0 0.0 0.0 -0.0 0.0 -0.0 1.0 1.0 -1.0 -1.0
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-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 -1.0 -1.0 -1.0 0.0 -0.0 0.0 -0.0 0.0 -0.0 -0.0 -0.0 1.0 1.0 -1.0 -1.0
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-1.0 1.0 -1.0 1.0 -1.0 1.0 1.0 -1.0
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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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4.609240E-04 4.609240E-04 1.534848E-03 1.838633E-03 2.166011E-03
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2.166011E-03
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Phonon frequencies in cm-1 :
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- 1.011611E+02 1.011611E+02 3.368601E+02 4.035333E+02 4.753844E+02
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- 4.753844E+02
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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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6.462431E-04 6.462431E-04 1.792733E-03 1.792733E-03 2.021618E-03
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2.021618E-03
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Phonon frequencies in cm-1 :
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- 1.418340E+02 1.418340E+02 3.934593E+02 3.934593E+02 4.436940E+02
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- 4.436940E+02
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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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4.609240E-04 4.609240E-04 1.534848E-03 1.838633E-03 2.166011E-03
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2.166011E-03
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Phonon frequencies in cm-1 :
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- 1.011611E+02 1.011611E+02 3.368601E+02 4.035333E+02 4.753844E+02
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- 4.753844E+02
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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 0.069 and wall time 0.091 sec
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anaddb : the run completed succesfully.
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