.Version 9.11.0 of ANADDB .(sequential 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 31 May 2023. - ( at 18h40 ) ================================================================================ -outvars_anaddb: echo values of input variables ---------------------- Flags : ifcflag 1 lwfflag 1 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 0 dipqua 0 quadqu 0 ifcana 0 ifcout 0 Description of grid 1 : brav 1 ngqpt 4 4 4 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 Lattice Wannier function information: lwfflag 1 lwf_nwann 3 lwf_anchor_proj 1 lwf_ngqpt 4 4 4 lwf_disentangle 1 lwf_mu 0.000000E+00 lwf_sigma 0.100000E-01 lwf_anchor_qpt 0.000000E+00 0.000000E+00 0.000000E+00 lwf_anchor_iband 1 2 3 ================================================================================ 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)= 7.4964981 0.0000000 0.0000000 G(1)= 0.1333956 0.0000000 0.0000000 R(2)= 0.0000000 7.4964981 0.0000000 G(2)= 0.0000000 0.1333956 0.0000000 R(3)= 0.0000000 0.0000000 7.4964981 G(3)= 0.0000000 0.0000000 0.1333956 Unit cell volume ucvol= 4.2128434E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.0000000 0.0000000 0.0000000 Ba 2) 0.5000000 0.5000000 0.5000000 Ti 3) 0.5000000 0.5000000 0.0000000 O 4) 0.0000000 0.5000000 0.5000000 O 5) 0.5000000 0.0000000 0.5000000 O DDB file with 12 blocks has been read. ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 0.001506 0.000000 1 2 0.000000 0.000000 1 3 0.000000 0.000000 2 1 0.000000 0.000000 2 2 0.001506 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.001506 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 2.777682E+00 0.000000E+00 0.000000E+00 1 2 0.000000E+00 2.777682E+00 0.000000E+00 1 3 0.000000E+00 0.000000E+00 2.777682E+00 2 1 7.310590E+00 0.000000E+00 0.000000E+00 2 2 0.000000E+00 7.310590E+00 0.000000E+00 2 3 0.000000E+00 0.000000E+00 7.310590E+00 3 1 -2.156823E+00 0.000000E+00 0.000000E+00 3 2 0.000000E+00 -2.156823E+00 0.000000E+00 3 3 0.000000E+00 0.000000E+00 -5.774627E+00 4 1 -5.774627E+00 0.000000E+00 0.000000E+00 4 2 0.000000E+00 -2.156823E+00 0.000000E+00 4 3 0.000000E+00 0.000000E+00 -2.156823E+00 5 1 -2.156823E+00 0.000000E+00 0.000000E+00 5 2 0.000000E+00 -5.774627E+00 0.000000E+00 5 3 0.000000E+00 0.000000E+00 -2.156823E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Calculation of the interatomic forces -begin at tcpu 0.037 and twall 0.044 sec Homogeneous q point set in the B.Z. Grid q points : 64 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 4) -2.50000000E-01 0.00000000E+00 0.00000000E+00 5) 0.00000000E+00 2.50000000E-01 0.00000000E+00 6) 2.50000000E-01 2.50000000E-01 0.00000000E+00 7) 5.00000000E-01 2.50000000E-01 0.00000000E+00 8) -2.50000000E-01 2.50000000E-01 0.00000000E+00 9) 0.00000000E+00 5.00000000E-01 0.00000000E+00 10) 2.50000000E-01 5.00000000E-01 0.00000000E+00 11) 5.00000000E-01 5.00000000E-01 0.00000000E+00 12) -2.50000000E-01 5.00000000E-01 0.00000000E+00 13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00 15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00 16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 17) 0.00000000E+00 0.00000000E+00 2.50000000E-01 18) 2.50000000E-01 0.00000000E+00 2.50000000E-01 19) 5.00000000E-01 0.00000000E+00 2.50000000E-01 20) -2.50000000E-01 0.00000000E+00 2.50000000E-01 21) 0.00000000E+00 2.50000000E-01 2.50000000E-01 22) 2.50000000E-01 2.50000000E-01 2.50000000E-01 23) 5.00000000E-01 2.50000000E-01 2.50000000E-01 24) -2.50000000E-01 2.50000000E-01 2.50000000E-01 25) 0.00000000E+00 5.00000000E-01 2.50000000E-01 26) 2.50000000E-01 5.00000000E-01 2.50000000E-01 27) 5.00000000E-01 5.00000000E-01 2.50000000E-01 28) -2.50000000E-01 5.00000000E-01 2.50000000E-01 29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01 30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01 31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01 33) 0.00000000E+00 0.00000000E+00 5.00000000E-01 34) 2.50000000E-01 0.00000000E+00 5.00000000E-01 35) 5.00000000E-01 0.00000000E+00 5.00000000E-01 36) -2.50000000E-01 0.00000000E+00 5.00000000E-01 37) 0.00000000E+00 2.50000000E-01 5.00000000E-01 38) 2.50000000E-01 2.50000000E-01 5.00000000E-01 39) 5.00000000E-01 2.50000000E-01 5.00000000E-01 40) -2.50000000E-01 2.50000000E-01 5.00000000E-01 41) 0.00000000E+00 5.00000000E-01 5.00000000E-01 42) 2.50000000E-01 5.00000000E-01 5.00000000E-01 43) 5.00000000E-01 5.00000000E-01 5.00000000E-01 44) -2.50000000E-01 5.00000000E-01 5.00000000E-01 45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01 46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01 47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01 48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01 49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01 50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01 58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01 61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 The interatomic forces have been obtained ================================================================================ Calculation of lattice Wannier functions LWF ngqpt: [4, 4, 4], qptopt: 3 Number of q-points in the IBZ: 64, number of MPI processes: 1 List of q-points: Grid q points for sampling in the reciprocal space : 64 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 2.50000000E-01 0.00000000E+00 0.00000000E+00 3) 5.00000000E-01 0.00000000E+00 0.00000000E+00 4) -2.50000000E-01 0.00000000E+00 0.00000000E+00 5) 0.00000000E+00 2.50000000E-01 0.00000000E+00 6) 2.50000000E-01 2.50000000E-01 0.00000000E+00 7) 5.00000000E-01 2.50000000E-01 0.00000000E+00 8) -2.50000000E-01 2.50000000E-01 0.00000000E+00 9) 0.00000000E+00 5.00000000E-01 0.00000000E+00 10) 2.50000000E-01 5.00000000E-01 0.00000000E+00 11) 5.00000000E-01 5.00000000E-01 0.00000000E+00 12) -2.50000000E-01 5.00000000E-01 0.00000000E+00 13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00 14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00 15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00 16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00 17) 0.00000000E+00 0.00000000E+00 2.50000000E-01 18) 2.50000000E-01 0.00000000E+00 2.50000000E-01 19) 5.00000000E-01 0.00000000E+00 2.50000000E-01 20) -2.50000000E-01 0.00000000E+00 2.50000000E-01 21) 0.00000000E+00 2.50000000E-01 2.50000000E-01 22) 2.50000000E-01 2.50000000E-01 2.50000000E-01 23) 5.00000000E-01 2.50000000E-01 2.50000000E-01 24) -2.50000000E-01 2.50000000E-01 2.50000000E-01 25) 0.00000000E+00 5.00000000E-01 2.50000000E-01 26) 2.50000000E-01 5.00000000E-01 2.50000000E-01 27) 5.00000000E-01 5.00000000E-01 2.50000000E-01 28) -2.50000000E-01 5.00000000E-01 2.50000000E-01 29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01 30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01 31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01 32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01 33) 0.00000000E+00 0.00000000E+00 5.00000000E-01 34) 2.50000000E-01 0.00000000E+00 5.00000000E-01 35) 5.00000000E-01 0.00000000E+00 5.00000000E-01 36) -2.50000000E-01 0.00000000E+00 5.00000000E-01 37) 0.00000000E+00 2.50000000E-01 5.00000000E-01 38) 2.50000000E-01 2.50000000E-01 5.00000000E-01 39) 5.00000000E-01 2.50000000E-01 5.00000000E-01 40) -2.50000000E-01 2.50000000E-01 5.00000000E-01 41) 0.00000000E+00 5.00000000E-01 5.00000000E-01 42) 2.50000000E-01 5.00000000E-01 5.00000000E-01 43) 5.00000000E-01 5.00000000E-01 5.00000000E-01 44) -2.50000000E-01 5.00000000E-01 5.00000000E-01 45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01 46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01 47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01 48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01 49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01 50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01 51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01 52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01 53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01 54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01 55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01 56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01 57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01 58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01 59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01 60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01 61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01 62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01 63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01 64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01 Constructing LWF with SCDM-k method. Number of LWF: 3 Anchor Points q-point: 0.00000 0.00000 0.00000 Anchor point band indices set to [1, 2, 3] Columns selected: [5, 6, 4] LWF is transformed to the real space cells: [4, 4, 4] Number of cells: 64 R-vectors for cells in the real space : 64 1) -1 -1 -1 2) 0 -1 -1 3) 1 -1 -1 4) 2 -1 -1 5) -1 0 -1 6) 0 0 -1 7) 1 0 -1 8) 2 0 -1 9) -1 1 -1 10) 0 1 -1 11) 1 1 -1 12) 2 1 -1 13) -1 2 -1 14) 0 2 -1 15) 1 2 -1 16) 2 2 -1 17) -1 -1 0 18) 0 -1 0 19) 1 -1 0 20) 2 -1 0 21) -1 0 0 22) 0 0 0 23) 1 0 0 24) 2 0 0 25) -1 1 0 26) 0 1 0 27) 1 1 0 28) 2 1 0 29) -1 2 0 30) 0 2 0 31) 1 2 0 32) 2 2 0 33) -1 -1 1 34) 0 -1 1 35) 1 -1 1 36) 2 -1 1 37) -1 0 1 38) 0 0 1 39) 1 0 1 40) 2 0 1 41) -1 1 1 42) 0 1 1 43) 1 1 1 44) 2 1 1 45) -1 2 1 46) 0 2 1 47) 1 2 1 48) 2 2 1 49) -1 -1 2 50) 0 -1 2 51) 1 -1 2 52) 2 -1 2 53) -1 0 2 54) 0 0 2 55) 1 0 2 56) 2 0 2 57) -1 1 2 58) 0 1 2 59) 1 1 2 60) 2 1 2 61) -1 2 2 62) 0 2 2 63) 1 2 2 64) 2 2 2 LWF construction finished. LWF coefficients and Hamiltonian writen to file: tlwf_1_lwf.nc . ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.1 wall= 0.1 ================================================================================ +Total cpu time 0.125 and wall time 0.131 sec anaddb : the run completed succesfully.