****************************************************************************************** Welcome to MULTIBINIT, a software platform designed for the construction and use of second-principles models for lattice, spin and electron degrees of freedom. .Version 9.11.2 of MULTIBINIT .(MPI version, prepared for a x86_64_linux_gnu9.3 computer) .Copyright (C) 1998-2024 ABINIT group . MULTIBINIT 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). MULTIBINIT is a software project of the University of Liege (PHYTHEMA & NANOMAT groups), in collaboration with other partners. ----------------------------------------------------------------------------------------- MULTIBINIT - LATTICE MODELS Project initiated and coordinated by Philippe GHOSEZ and his group at ULiege (Philippe.Ghosez@uliege.be). Main contributors: Alexandre MARTIN, Jordan BIEDER, Michael Marcus SCHMITT, Louis BASTOGNE, Xu HE, Alireza SASANI, Huazhang ZHANG, Subhadeep BANDYOPADHYAY, Philippe GHOSEZ. Technical support: Xu HE (X.He@uliege.be) ***************************************************************************************** .Starting date : Sat 15 Jul 2023. - ( at 12h07 ) - nproc = 1 ================================================================================ Read the information in the reference structure in -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t13_ddb.in to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 prt_model 2 strcpli -1 Fit the coefficients : fit_coeff 1 fit_generateCoeff 1 fit_initializeDat 0 fit_cutoff 5.40000000E+00 fit_option 0 fit_iatom 0 fit_ncoeff 6 fit_grid 1 1 1 ts_option 0 fit_rangePower 3 3 fit_dispterms 1 fit_anhaStrain 1 fit_SPCoupling 1 fit_SPC_maxS 2 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 0 dipdip_prt 1 ifcana 0 ifcout 2000000 natifc 5 atifc 1 2 3 4 5 Description of grid 1 : brav 1 ngqpt 1 1 1 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00 ================================================================================ Read the DDB information of the reference system and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 7.4265196 0.0000000 0.0000000 G(1)= 0.1346526 0.0000000 0.0000000 R(2)= 0.0000000 7.4265196 0.0000000 G(2)= 0.0000000 0.1346526 0.0000000 R(3)= 0.0000000 0.0000000 7.4265196 G(3)= 0.0000000 0.0000000 0.1346526 Unit cell volume ucvol= 4.0959627E+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 Sr 2) 0.5000000 0.5000000 0.5000000 Ru 3) 0.0000000 0.5000000 0.5000000 O 4) 0.5000000 0.0000000 0.5000000 O 5) 0.5000000 0.5000000 0.0000000 O DDB file with 5 blocks has been read. ================================================================================ Extraction of the energy of the structure (unit: Hartree) Energy = -1.735221724034E+02 ================================================================================ Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr) --- !WARNING: The stress tensor of the reference structure is not specify The stress tensor will be set to zero --- ================================================================================ Extraction of the clamped elastic tensor (unit:10^2GPa) 3.1281435 1.0182533 1.0182548 -0.0000004 -0.0000033 -0.0000014 1.0182569 3.1281493 1.0182548 -0.0000007 -0.0000003 -0.0000014 1.0182569 1.0182533 3.1281273 -0.0000007 -0.0000033 0.0000003 0.0000000 0.0000000 -0.0000000 0.6540901 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.6540918 0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.6540936 ================================================================================ Calculation of acoustic sum rule ================================================================================ Calculation of the interatomic forces from DDB Homogeneous q point set in the B.Z. Grid q points : 1 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 The interatomic forces have been obtained ================================================================================ Calculation of dynamical matrix for each ph1l points Phonon at Gamma, with non-analyticity in the direction (cartesian coordinates) 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 4.398082E-04 4.398082E-04 4.398082E-04 5.833102E-04 5.833102E-04 5.833102E-04 8.700324E-04 8.700324E-04 8.700324E-04 2.744572E-03 2.744572E-03 2.744572E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 9.652673E+01 9.652673E+01 - 9.652673E+01 1.280218E+02 1.280218E+02 1.280218E+02 1.909500E+02 - 1.909500E+02 1.909500E+02 6.023639E+02 6.023639E+02 6.023639E+02 ================================================================================ Calculation of the internal-strain tensor Force-response internal strain tensor(Unit:Hartree/bohr) Atom dir strainxx strainyy strainzz strainyz strainxz strainxy 1 x 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 1 y 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 1 z 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 2 x -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 2 y 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 2 z 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 3 x 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 3 y -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 3 z -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 4 x 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000 4 y -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 4 z 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 5 x 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 5 y 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 5 z -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 Bound for ifc SR: x=[ -1 1], y=[ -1 1] and z=[ -1 1] ================================================================================ Impose acoustic sum rule on total ifc ================================================================================ ================================================================================ There is no file for the coefficients from polynomial fitting ================================================================================ -Reading the training-set file : -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t13_HIST ================================================================================ Starting Fit Iterations ----------------------- Select in total fit_ncoeff = 6 coefficients In 1 iterations Over 3 irreducible atoms Selecting 2 coefficients per atom in each iteration -------------------------------------------------------------------------------- Start Iteration ( 1/ 1) -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients for the fit around atom 1: Sr, will be generated 307 coefficients generated Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372994902680415E-05 Forces+Stresses : 7.4805078532507747E-03 Forces : 7.3678370383277467E-03 Stresses : 1.1267081492302757E-04 N Selecting MSDE MSDFS MSDF MSDS Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) 1 101 3.6539816213E-05 7.1737339567E-03 7.0615782438E-03 1.1215571290E-04 2 175 3.5781888938E-05 7.0936342089E-03 6.9812431484E-03 1.1239106055E-04 Fitted coefficients at the end of the fit process: 101 => -4.4327826448E-02 (Sr_x-O1_x)^1(Sr_y-O1_y[0 -1 0])^1(Sr_y-O3_y[-1 -1 0])^1 175 => -1.5201595294E-02 (Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^1 Goal function values at the end of the fit process (eV^2/A^2): Energy : 3.5781888938353268E-05 Forces+Stresses : 7.0936342089015650E-03 Forces : 6.9812431483529721E-03 Stresses : 1.1239106054859269E-04 -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit The coefficients for the fit around atom 2: Ru, will be generated 76 coefficients generated Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372994902680415E-05 Forces+Stresses : 7.4805078532507747E-03 Forces : 7.3678370383277467E-03 Stresses : 1.1267081492302757E-04 N Selecting MSDE MSDFS MSDF MSDS Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) 3 10 2.6136693942E-05 6.2292079095E-03 6.1165315838E-03 1.1267632575E-04 4 9 2.4682517226E-05 6.0193720010E-03 5.9065263782E-03 1.1284562285E-04 Fitted coefficients at the end of the fit process: 1 => -4.4614935853E-02 (Sr_x-O1_x)^1(Sr_y-O1_y[0 -1 0])^1(Sr_y-O3_y[-1 -1 0])^1 2 => -1.1721157619E-02 (Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^1 10 => -1.2609313029E-01 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y[1 0 0])^1 9 => 8.0818747419E-02 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y)^1 Goal function values at the end of the fit process (eV^2/A^2): Energy : 2.4682517225956633E-05 Forces+Stresses : 6.0193720010110223E-03 Forces : 5.9065263781563496E-03 Stresses : 1.1284562285467288E-04 -------------------------------------------------------------------------------- Starting Fit process -------------------------------------------------------------------------------- The coefficients present in the effective potential will be used for the fit The coefficients for the fit around atom 3: O1, will be generated 693 coefficients generated Goal function values at the begining of the fit process (eV^2/A^2): Energy : 4.0372994902680415E-05 Forces+Stresses : 7.4805078532507747E-03 Forces : 7.3678370383277467E-03 Stresses : 1.1267081492302757E-04 N Selecting MSDE MSDFS MSDF MSDS Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) 5 29 1.9883441054E-05 5.3923186870E-03 5.2797231212E-03 1.1259556580E-04 6 150 1.3594815614E-05 4.8795087695E-03 4.7673550808E-03 1.1215368867E-04 Fitted coefficients at the end of the fit process: 1 => -4.6180590616E-02 (Sr_x-O1_x)^1(Sr_y-O1_y[0 -1 0])^1(Sr_y-O3_y[-1 -1 0])^1 2 => -8.0659628443E-03 (Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^1 3 => -1.5331526078E-01 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y[1 0 0])^1 4 => 9.1023906095E-02 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y)^1 29 => 1.4292922066E-01 (O1_x-Ru_x)^1(O1_y-Ru_y[-1 0 0])^1(O1_x-O2_x[-1 1 0])^1 150 => 7.9592927971E-02 (O1_y-Ru_y)^1(O1_x-Sr_x)^1(O1_z-Sr_z[0 1 1])^1 Goal function values at the end of the fit process (eV^2/A^2): Energy : 1.3594815613709570E-05 Forces+Stresses : 4.8795087694940677E-03 Forces : 4.7673550808230566E-03 Stresses : 1.1215368867101115E-04 ================================================================================ Generation of the xml file for the model in t13_sys.xml Generation of the xml file for the fitted polynomial in t13_coeffs.xml ================================================================================ - - Proc. 0 individual time (sec): cpu= 3.9 wall= 3.9 ================================================================================ +Total cpu time 3.885 and wall time 3.896 sec multibinit : the run completed succesfully.