mirror of https://github.com/abinit/abinit.git
164 lines
6.6 KiB
Plaintext
164 lines
6.6 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 19h10 )
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================================================================================
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-outvars_anaddb: echo values of input variables ----------------------
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Flags :
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polflag 1
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Miscellaneous information :
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eivec 1
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asr 1
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chneut 2
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Relaxation at fixed polarization :
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relaxat 1
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relaxstr 1
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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 5.3082654 5.3082654 G(1)= -0.0941927 0.0941927 0.0941927
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R(2)= 5.3082654 0.0000000 5.3082654 G(2)= 0.0941927 -0.0941927 0.0941927
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R(3)= 5.3082654 5.3082654 0.0000000 G(3)= 0.0941927 0.0941927 -0.0941927
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Unit cell volume ucvol= 2.9914923E+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 Al
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2) 0.2500000 0.2500000 0.2500000 As
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DDB file with 3 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 -0.000004 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 -0.000004 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 -0.000004 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 2.248400E+00 1.083169E-17 1.079220E-17
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1 2 1.083169E-17 2.248400E+00 -1.087118E-17
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1 3 -1.083169E-17 -1.083169E-17 2.248400E+00
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2 1 -2.248400E+00 -1.083169E-17 -1.079220E-17
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2 2 -1.083169E-17 -2.248400E+00 1.087118E-17
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2 3 1.083169E-17 1.083169E-17 -2.248400E+00
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Now, the imaginary part of the dynamical matrix is zeroed
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Polarization in cartesian coordinates (a.u.):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.545381697E-03 0.545381697E-03 0.545381697E-03
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Ionic: -0.266168099E-01 -0.266168099E-01 -0.266168099E-01
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Total: -0.260714282E-01 -0.260714282E-01 -0.260714282E-01
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Polarization in cartesian coordinates (C/m^2):
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(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
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Electronic berry phase: 0.312038837E-01 0.312038837E-01 0.312038837E-01
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Ionic: -0.152287443E+01 -0.152287443E+01 -0.152287443E+01
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Total: -0.149167055E+01 -0.149167055E+01 -0.149167055E+01
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================================================================================
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Relaxation of the geometry at fixed polarization:
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Lambda = 2.688753776 2.688753776 2.688753776
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Value of the energy functional E_1 = -0.988405349E+01
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Difference between actual value of the Polarization (C/m^2)
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and the target value:
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-0.091670545 -0.091670545 -0.091670545
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Difference between the Hellmann-Feynman forces
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and the forces induced by the electric field
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(cartesian coordinates, hartree/bohr)
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2.020862512E-02 2.020862512E-02 2.020862512E-02
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-2.020862512E-02 -2.020862512E-02 -2.020862512E-02
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fmax = 2.020862512E-02
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Change of cartesian coordinates (delta_xcart):
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1 0.131608190 0.131607970 0.131607800
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2 -0.086257469 -0.086257686 -0.086257860
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New cartesian coordinates (xcart_new):
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xcart
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0.13160819000000D+00 0.13160797000000D+00 0.13160780000000D+00
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0.25678752435000D+01 0.25678750265000D+01 0.25678748525000D+01
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New reduced coordinates (xred_new):
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xred
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0.12396476952733D-01 0.12396518397533D-01 0.12396550423060D-01
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0.24187511643693D+00 0.24187515731657D+00 0.24187519009564D+00
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Difference between the Hellmann-Feynman stresses
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and the stresses induced by the electric field
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(cartesian coordinates, hartree/bohr^3)
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diffsig(1) = 0.000250331 diffsig(4) = 0.000104344
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diffsig(2) = 0.000250331 diffsig(5) = 0.000104344
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diffsig(3) = 0.000250331 diffsig(6) = 0.000104344
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sigmax = 2.503312060E-04
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Induced strain (delta_eta):
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delta_eta(1) = -0.027412548 delta_eta(4) = 0.003036897
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delta_eta(2) = -0.027412548 delta_eta(5) = 0.003036897
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delta_eta(3) = -0.027412548 delta_eta(6) = 0.003036897
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New lattice constants (acell_new):
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acell
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0.73126511819286D+01 0.73126511818088D+01 0.73126511818629D+01
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New primitive vectors (rprim_new):
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rprim
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0.22044886195303D-02 0.70710506298799D+00 0.70710506300456D+00
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0.70710506299068D+00 0.22044886338850D-02 0.70710506300182D+00
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0.70710506299899D+00 0.70710506299355D+00 0.22044886203327D-02
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-
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- Proc. 0 individual time (sec): cpu= 0.0 wall= 0.0
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================================================================================
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+Total cpu time 0.024 and wall time 0.024 sec
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anaddb : the run completed succesfully.
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