.Version 10.0.2.1 of ANADDB, released Mar 2024. .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . ANADDB comes with ABSOLUTELY NO WARRANTY. It is free software, and you are welcome to redistribute it under certain conditions (GNU General Public License, see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt). ABINIT is a project of the Universite Catholique de Louvain, Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt . Please read https://docs.abinit.org/theory/acknowledgments for suggested acknowledgments of the ABINIT effort. For more information, see https://www.abinit.org . .Starting date : Wed 20 Mar 2024. - ( at 23h40 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 Miscellaneous information : asr 1 chneut 0 prtvol 1 Interatomic Force Constants Inputs : dipdip 1 dipqua 1 quadqu 1 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 8 8 8 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 vs_qrad_tolkms 1.00000000E-03 2.00000000E-01 Will compute Gruneisen parameters with finite difference method. DDB files: t45_Mg2Si_k666_q888_-0.01_DDB t45_Mg2Si_k666_q888_DDB t45_Mg2Si_k666_q888_0.01_DDB ================================================================================ read the DDB information and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0203344 6.0203344 G(1)= -0.0830519 0.0830519 0.0830519 R(2)= 6.0203344 0.0000000 6.0203344 G(2)= 0.0830519 -0.0830519 0.0830519 R(3)= 6.0203344 6.0203344 0.0000000 G(3)= 0.0830519 0.0830519 -0.0830519 Unit cell volume ucvol= 4.3640714E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.7500000 0.7500000 0.7500000 Mg 2) 0.2500000 0.2500000 0.2500000 Mg 3) 0.0000000 0.0000000 0.0000000 Si DDB file with 29 blocks has been read. Computation of Gruneisen parameter with central finite difference: Reading DDB file: t45_Mg2Si_k666_q888_-0.01_DDB ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0001994 6.0001994 G(1)= -0.0833306 0.0833306 0.0833306 R(2)= 6.0001994 0.0000000 6.0001994 G(2)= 0.0833306 -0.0833306 0.0833306 R(3)= 6.0001994 6.0001994 0.0000000 G(3)= 0.0833306 0.0833306 -0.0833306 Unit cell volume ucvol= 4.3204307E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.7500000 0.7500000 0.7500000 Mg 2) 0.2500000 0.2500000 0.2500000 Mg 3) 0.0000000 0.0000000 0.0000000 Si DDB file with 29 blocks has been read. ==== Structure for ivol: 1 ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0001994 6.0001994 G(1)= -0.0833306 0.0833306 0.0833306 R(2)= 6.0001994 0.0000000 6.0001994 G(2)= 0.0833306 -0.0833306 0.0833306 R(3)= 6.0001994 6.0001994 0.0000000 G(3)= 0.0833306 0.0833306 -0.0833306 Unit cell volume ucvol= 4.3204307E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 1.825965E+00 6.443406E-18 6.440990E-18 1 2 6.443406E-18 1.825965E+00 -6.445822E-18 1 3 -6.443406E-18 -6.443406E-18 1.825965E+00 2 1 1.825965E+00 6.443406E-18 6.440990E-18 2 2 6.443406E-18 1.825965E+00 -6.445822E-18 2 3 -6.443406E-18 -6.443406E-18 1.825965E+00 3 1 -3.672457E+00 -6.467873E-17 -6.494492E-17 3 2 -6.467873E-17 -3.672457E+00 6.441254E-17 3 3 6.467873E-17 6.467873E-17 -3.672457E+00 Now, the imaginary part of the dynamical matrix is zeroed - Found dielectric tensor and Born effective charges in DDB file: t45_Mg2Si_k666_q888_-0.01_DDB Homogeneous q point set in the B.Z. Grid q points : 512 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 1.25000000E-01 0.00000000E+00 0.00000000E+00 3) 2.50000000E-01 0.00000000E+00 0.00000000E+00 4) 3.75000000E-01 0.00000000E+00 0.00000000E+00 5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 6) -3.75000000E-01 0.00000000E+00 0.00000000E+00 7) -2.50000000E-01 0.00000000E+00 0.00000000E+00 8) -1.25000000E-01 0.00000000E+00 0.00000000E+00 9) 0.00000000E+00 1.25000000E-01 0.00000000E+00 10) 1.25000000E-01 1.25000000E-01 0.00000000E+00 11) 2.50000000E-01 1.25000000E-01 0.00000000E+00 12) 3.75000000E-01 1.25000000E-01 0.00000000E+00 13) 5.00000000E-01 1.25000000E-01 0.00000000E+00 14) -3.75000000E-01 1.25000000E-01 0.00000000E+00 15) -2.50000000E-01 1.25000000E-01 0.00000000E+00 16) -1.25000000E-01 1.25000000E-01 0.00000000E+00 17) 0.00000000E+00 2.50000000E-01 0.00000000E+00 18) 1.25000000E-01 2.50000000E-01 0.00000000E+00 19) 2.50000000E-01 2.50000000E-01 0.00000000E+00 20) 3.75000000E-01 2.50000000E-01 0.00000000E+00 The interatomic forces have been obtained Reading DDB file: t45_Mg2Si_k666_q888_DDB ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0203344 6.0203344 G(1)= -0.0830519 0.0830519 0.0830519 R(2)= 6.0203344 0.0000000 6.0203344 G(2)= 0.0830519 -0.0830519 0.0830519 R(3)= 6.0203344 6.0203344 0.0000000 G(3)= 0.0830519 0.0830519 -0.0830519 Unit cell volume ucvol= 4.3640714E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.7500000 0.7500000 0.7500000 Mg 2) 0.2500000 0.2500000 0.2500000 Mg 3) 0.0000000 0.0000000 0.0000000 Si DDB file with 29 blocks has been read. ==== Structure for ivol: 2 ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0203344 6.0203344 G(1)= -0.0830519 0.0830519 0.0830519 R(2)= 6.0203344 0.0000000 6.0203344 G(2)= 0.0830519 -0.0830519 0.0830519 R(3)= 6.0203344 6.0203344 0.0000000 G(3)= 0.0830519 0.0830519 -0.0830519 Unit cell volume ucvol= 4.3640714E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 1.838808E+00 -2.263711E-18 -2.269921E-18 1 2 -2.263711E-18 1.838808E+00 2.257502E-18 1 3 2.263711E-18 2.263711E-18 1.838808E+00 2 1 1.838808E+00 -2.263711E-18 -2.269921E-18 2 2 -2.263711E-18 1.838808E+00 2.257502E-18 2 3 2.263711E-18 2.263711E-18 1.838808E+00 3 1 -3.698728E+00 1.143384E-16 1.147346E-16 3 2 1.143384E-16 -3.698728E+00 -1.139421E-16 3 3 -1.143384E-16 -1.143384E-16 -3.698728E+00 Now, the imaginary part of the dynamical matrix is zeroed - Found dielectric tensor and Born effective charges in DDB file: t45_Mg2Si_k666_q888_DDB Homogeneous q point set in the B.Z. Grid q points : 512 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 1.25000000E-01 0.00000000E+00 0.00000000E+00 3) 2.50000000E-01 0.00000000E+00 0.00000000E+00 4) 3.75000000E-01 0.00000000E+00 0.00000000E+00 5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 6) -3.75000000E-01 0.00000000E+00 0.00000000E+00 7) -2.50000000E-01 0.00000000E+00 0.00000000E+00 8) -1.25000000E-01 0.00000000E+00 0.00000000E+00 9) 0.00000000E+00 1.25000000E-01 0.00000000E+00 10) 1.25000000E-01 1.25000000E-01 0.00000000E+00 11) 2.50000000E-01 1.25000000E-01 0.00000000E+00 12) 3.75000000E-01 1.25000000E-01 0.00000000E+00 13) 5.00000000E-01 1.25000000E-01 0.00000000E+00 14) -3.75000000E-01 1.25000000E-01 0.00000000E+00 15) -2.50000000E-01 1.25000000E-01 0.00000000E+00 16) -1.25000000E-01 1.25000000E-01 0.00000000E+00 17) 0.00000000E+00 2.50000000E-01 0.00000000E+00 18) 1.25000000E-01 2.50000000E-01 0.00000000E+00 19) 2.50000000E-01 2.50000000E-01 0.00000000E+00 20) 3.75000000E-01 2.50000000E-01 0.00000000E+00 The interatomic forces have been obtained Reading DDB file: t45_Mg2Si_k666_q888_0.01_DDB ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0403357 6.0403357 G(1)= -0.0827769 0.0827769 0.0827769 R(2)= 6.0403357 0.0000000 6.0403357 G(2)= 0.0827769 -0.0827769 0.0827769 R(3)= 6.0403357 6.0403357 0.0000000 G(3)= 0.0827769 0.0827769 -0.0827769 Unit cell volume ucvol= 4.4077121E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.7500000 0.7500000 0.7500000 Mg 2) 0.2500000 0.2500000 0.2500000 Mg 3) 0.0000000 0.0000000 0.0000000 Si DDB file with 29 blocks has been read. ==== Structure for ivol: 3 ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 0.0000000 6.0403357 6.0403357 G(1)= -0.0827769 0.0827769 0.0827769 R(2)= 6.0403357 0.0000000 6.0403357 G(2)= 0.0827769 -0.0827769 0.0827769 R(3)= 6.0403357 6.0403357 0.0000000 G(3)= 0.0827769 0.0827769 -0.0827769 Unit cell volume ucvol= 4.4077121E+02 bohr^3 Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees Time-reversal symmetry is present ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 1.851728E+00 -3.493521E-18 -3.494502E-18 1 2 -3.493521E-18 1.851728E+00 3.492540E-18 1 3 3.493521E-18 3.493521E-18 1.851728E+00 2 1 1.851728E+00 -3.493521E-18 -3.494502E-18 2 2 -3.493521E-18 1.851728E+00 3.492540E-18 2 3 3.493521E-18 3.493521E-18 1.851728E+00 3 1 -3.725297E+00 1.388654E-16 1.388377E-16 3 2 1.388654E-16 -3.725297E+00 -1.388931E-16 3 3 -1.388654E-16 -1.388654E-16 -3.725297E+00 Now, the imaginary part of the dynamical matrix is zeroed - Found dielectric tensor and Born effective charges in DDB file: t45_Mg2Si_k666_q888_0.01_DDB Homogeneous q point set in the B.Z. Grid q points : 512 greater than 80, so only write 20 of them 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 1.25000000E-01 0.00000000E+00 0.00000000E+00 3) 2.50000000E-01 0.00000000E+00 0.00000000E+00 4) 3.75000000E-01 0.00000000E+00 0.00000000E+00 5) 5.00000000E-01 0.00000000E+00 0.00000000E+00 6) -3.75000000E-01 0.00000000E+00 0.00000000E+00 7) -2.50000000E-01 0.00000000E+00 0.00000000E+00 8) -1.25000000E-01 0.00000000E+00 0.00000000E+00 9) 0.00000000E+00 1.25000000E-01 0.00000000E+00 10) 1.25000000E-01 1.25000000E-01 0.00000000E+00 11) 2.50000000E-01 1.25000000E-01 0.00000000E+00 12) 3.75000000E-01 1.25000000E-01 0.00000000E+00 13) 5.00000000E-01 1.25000000E-01 0.00000000E+00 14) -3.75000000E-01 1.25000000E-01 0.00000000E+00 15) -2.50000000E-01 1.25000000E-01 0.00000000E+00 16) -1.25000000E-01 1.25000000E-01 0.00000000E+00 17) 0.00000000E+00 2.50000000E-01 0.00000000E+00 18) 1.25000000E-01 2.50000000E-01 0.00000000E+00 19) 2.50000000E-01 2.50000000E-01 0.00000000E+00 20) 3.75000000E-01 2.50000000E-01 0.00000000E+00 The interatomic forces have been obtained Average Gruneisen parameter: 1.38585 Speed of sound: 1.8509E+00 1.8507E+00 9.9863E+00 [km/s] along reduced direction: 1 Speed of sound: 1.8508E+00 1.8509E+00 9.9863E+00 [km/s] along reduced direction: 2 Speed of sound: 1.8510E+00 1.8507E+00 9.9863E+00 [km/s] along reduced direction: 3 Lebedev-Laikov integration with qradius: 1.0000E-03 tolkms: 2.0000E-01 [km/s], npts: 146 Spherical average: 5.0242E+00 3.2937E+00 8.2212E+00 [km/s], 5.5130E+00 - - Proc. 0 individual time (sec): cpu= 95.3 wall= 95.6 ================================================================================ +Total cpu time 95.251 and wall time 95.607 sec anaddb : the run completed succesfully.