****************************************************************************************** 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/t98_model.xml to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 strcpli -1 Molecular Dynamics : dynamics 25 dyn_chks 0 temp 300.0 ntime 4 ncell 2 2 2 dtion 50 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 2 2 2 ifcana 0 ifcout 2000000 natifc 5 atifc 1 2 3 4 5 Description of grid 1 : brav 1 ngqpt 2 2 2 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 ================================================================================ -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t98_model.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t98_model.xml with Fortran Bound for ifc SR: x=[ -1 1], y=[ -1 1] and z=[ -1 1] ================================================================================ Generation of new ifc dipdip is set to one, the dipole-dipole interation is recompute. Bound for ifc (LR): x=[ 0 1], y=[ 0 1] and z=[ 0 1] Computation of new dipole-dipole interaction. Impose acoustic sum rule on total ifc ================================================================================ Read the coefficients of the polynomial fit from XML and perform some checks -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t98_model.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t98_model.xml with Fortran ================================================================================ There is no file for the coefficients from polynomial fitting ================================================================================ -------------------------------------------------------------------------------- -Monte Carlo / Molecular Dynamics === [ionmov=25] Hybrid Monte Carlo with effective potential ================================================================================ --- Iteration: (1/4) Internal Cycle: (1/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 0.0000000000000000E+00 Hartree Energy of the fitted coefficient : 0.0000000000000000E+00 Hartree >>>>>>>>> Etotal= -1.18373319697872E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 0.00000000E+00 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 0.00000000E+00 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 0.00000000E+00 sigma(2 1)= 0.00000000E+00 -Cartesian components of stress tensor (GPa) [Pressure= -0.0000E+00 GPa] - sigma(1 1)= 0.00000000E+00 sigma(3 2)= 0.00000000E+00 - sigma(2 2)= 0.00000000E+00 sigma(3 1)= 0.00000000E+00 - sigma(3 3)= 0.00000000E+00 sigma(2 1)= 0.00000000E+00 -------------------------------------------------------------------------------- --- Iteration: (1/4) Internal Cycle: (2/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 3.5926564525496279E-04 Hartree Energy of the elastic part : 2.6361039241041734E-12 Hartree Energy of the fitted coefficient : 9.6978152590492174E-07 Hartree >>>>>>>>> Etotal= -1.18373283674329E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.28360878E-07 sigma(3 2)= 2.01548853E-08 sigma(2 2)= -3.93881157E-07 sigma(3 1)= 1.93785854E-08 sigma(3 3)= -2.51610916E-07 sigma(2 1)= 5.71840403E-09 -Cartesian components of stress tensor (GPa) [Pressure= 8.5699E-03 GPa] - sigma(1 1)= -6.71860786E-03 sigma(3 2)= 5.92977099E-04 - sigma(2 2)= -1.15883818E-02 sigma(3 1)= 5.70137572E-04 - sigma(3 3)= -7.40264746E-03 sigma(2 1)= 1.68241227E-04 -------------------------------------------------------------------------------- --- Iteration: (1/4) Internal Cycle: (3/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 1.4081100802270331E-03 Hartree Energy of the elastic part : 4.2941852228455199E-11 Hartree Energy of the fitted coefficient : 7.6754272400114391E-06 Hartree >>>>>>>>> Etotal= -1.18373178119317E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.97881614E-07 sigma(3 2)= 7.98524143E-08 sigma(2 2)= -1.54805079E-06 sigma(3 1)= 7.62276834E-08 sigma(3 3)= -9.89015860E-07 sigma(2 1)= 2.25918597E-08 -Cartesian components of stress tensor (GPa) [Pressure= 3.3687E-02 GPa] - sigma(1 1)= -2.64165847E-02 sigma(3 2)= 2.34933874E-03 - sigma(2 2)= -4.55452189E-02 sigma(3 1)= 2.24269550E-03 - sigma(3 3)= -2.90978463E-02 sigma(2 1)= 6.64675348E-04 -------------------------------------------------------------------------------- --- Iteration: (2/4) Internal Cycle: (1/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 3.0627773989774553E-03 Hartree Energy of the elastic part : 2.2384518796097258E-10 Hartree Energy of the fitted coefficient : 2.5193394764289303E-05 Hartree >>>>>>>>> Etotal= -1.18373010900770E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.96510784E-06 sigma(3 2)= 1.76021933E-07 sigma(2 2)= -3.38521318E-06 sigma(3 1)= 1.66503733E-07 sigma(3 3)= -2.15678214E-06 sigma(2 1)= 4.90763156E-08 -Cartesian components of stress tensor (GPa) [Pressure= 7.3622E-02 GPa] - sigma(1 1)= -5.78154591E-02 sigma(3 2)= 5.17874320E-03 - sigma(2 2)= -9.95963937E-02 sigma(3 1)= 4.89870814E-03 - sigma(3 3)= -6.34547108E-02 sigma(2 1)= 1.44387481E-03 -------------------------------------------------------------------------------- --- Iteration: (2/4) Internal Cycle: (2/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 3.1394996455687274E-03 Hartree Energy of the elastic part : 2.8436360864421075E-10 Hartree Energy of the fitted coefficient : 2.0945888909961399E-05 Hartree >>>>>>>>> Etotal= -1.18373003653290E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.91359875E-06 sigma(3 2)= 1.36488104E-07 sigma(2 2)= -3.57938379E-06 sigma(3 1)= 2.25295517E-07 sigma(3 3)= -2.58779984E-06 sigma(2 1)= -8.85964504E-09 -Cartesian components of stress tensor (GPa) [Pressure= 7.9248E-02 GPa] - sigma(1 1)= -5.63000095E-02 sigma(3 2)= 4.01561798E-03 - sigma(2 2)= -1.05309089E-01 sigma(3 1)= 6.62842184E-03 - sigma(3 3)= -7.61356870E-02 sigma(2 1)= -2.60659712E-04 -------------------------------------------------------------------------------- --- Iteration: (2/4) Internal Cycle: (3/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 3.8263818651451406E-03 Hartree Energy of the elastic part : 5.1275444184489891E-10 Hartree Energy of the fitted coefficient : 1.2101327402847539E-05 Hartree >>>>>>>>> Etotal= -1.18372935849501E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.63184294E-06 sigma(3 2)= 1.48048689E-07 sigma(2 2)= -3.91902151E-06 sigma(3 1)= 2.96853118E-07 sigma(3 3)= -3.82787816E-06 sigma(2 1)= -4.46551965E-08 -Cartesian components of stress tensor (GPa) [Pressure= 1.0178E-01 GPa] - sigma(1 1)= -7.74314794E-02 sigma(3 2)= 4.35574207E-03 - sigma(2 2)= -1.15301574E-01 sigma(3 1)= 8.73371878E-03 - sigma(3 3)= -1.12620045E-01 sigma(2 1)= -1.31380102E-03 -------------------------------------------------------------------------------- --- Iteration: (3/4) Internal Cycle: (1/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 5.0996839134773188E-03 Hartree Energy of the elastic part : 1.0564459858097912E-09 Hartree Energy of the fitted coefficient : 4.5882424310129230E-06 Hartree >>>>>>>>> Etotal= -1.18372809270551E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.06646611E-06 sigma(3 2)= 2.14248949E-07 sigma(2 2)= -4.39581180E-06 sigma(3 1)= 3.77356896E-07 sigma(3 3)= -5.84056223E-06 sigma(2 1)= -5.05189884E-08 -Cartesian components of stress tensor (GPa) [Pressure= 1.4027E-01 GPa] - sigma(1 1)= -1.19639543E-01 sigma(3 2)= 6.30342065E-03 - sigma(2 2)= -1.29329227E-01 sigma(3 1)= 1.11022213E-02 - sigma(3 3)= -1.71835244E-01 sigma(2 1)= -1.48631970E-03 -------------------------------------------------------------------------------- --- Iteration: (3/4) Internal Cycle: (2/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 5.6368919915017112E-03 Hartree Energy of the elastic part : 1.2055873520633058E-09 Hartree Energy of the fitted coefficient : 3.2574512466759358E-06 Hartree >>>>>>>>> Etotal= -1.18372755682807E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.52038201E-06 sigma(3 2)= 2.99475900E-07 sigma(2 2)= -4.34057191E-06 sigma(3 1)= 4.92986890E-07 sigma(3 3)= -6.65355497E-06 sigma(2 1)= -1.42570143E-07 -Cartesian components of stress tensor (GPa) [Pressure= 1.5215E-01 GPa] - sigma(1 1)= -1.32994208E-01 sigma(3 2)= 8.81088369E-03 - sigma(2 2)= -1.27704013E-01 sigma(3 1)= 1.45041726E-02 - sigma(3 3)= -1.95754313E-01 sigma(2 1)= -4.19455772E-03 -------------------------------------------------------------------------------- --- Iteration: (3/4) Internal Cycle: (3/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 6.8139436437491254E-03 Hartree Energy of the elastic part : 1.7195657648778731E-09 Hartree Energy of the fitted coefficient : -8.2151379608702484E-06 Hartree >>>>>>>>> Etotal= -1.18372639124849E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.09955026E-06 sigma(3 2)= 4.61557524E-07 sigma(2 2)= -4.50226705E-06 sigma(3 1)= 5.42008633E-07 sigma(3 3)= -8.45416843E-06 sigma(2 1)= -1.77264684E-07 -Cartesian components of stress tensor (GPa) [Pressure= 1.7708E-01 GPa] - sigma(1 1)= -1.50033923E-01 sigma(3 2)= 1.35794889E-02 - sigma(2 2)= -1.32461248E-01 sigma(3 1)= 1.59464418E-02 - sigma(3 3)= -2.48730181E-01 sigma(2 1)= -5.21530617E-03 -------------------------------------------------------------------------------- --- Iteration: (4/4) Internal Cycle: (1/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 8.5635495539342181E-03 Hartree Energy of the elastic part : 2.8026353565541767E-09 Hartree Energy of the fitted coefficient : -2.8723847966340109E-05 Hartree >>>>>>>>> Etotal= -1.18372466215021E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.77512741E-06 sigma(3 2)= 6.95582058E-07 sigma(2 2)= -4.82391412E-06 sigma(3 1)= 5.20346383E-07 sigma(3 3)= -1.11792324E-05 sigma(2 1)= -1.47457270E-07 -Cartesian components of stress tensor (GPa) [Pressure= 2.1358E-01 GPa] - sigma(1 1)= -1.69910086E-01 sigma(3 2)= 2.04647273E-02 - sigma(2 2)= -1.41924429E-01 sigma(3 1)= 1.53091165E-02 - sigma(3 3)= -3.28904318E-01 sigma(2 1)= -4.33834193E-03 -------------------------------------------------------------------------------- --- Iteration: (4/4) Internal Cycle: (2/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 1.0005290133593308E-02 Hartree Energy of the elastic part : 3.0753243838384553E-09 Hartree Energy of the fitted coefficient : -3.4978205530652823E-05 Hartree >>>>>>>>> Etotal= -1.18372322666372E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.35767780E-06 sigma(3 2)= 6.97035355E-07 sigma(2 2)= -5.42229789E-06 sigma(3 1)= 5.73606280E-07 sigma(3 3)= -1.22761786E-05 sigma(2 1)= -6.26703596E-08 -Cartesian components of stress tensor (GPa) [Pressure= 2.4573E-01 GPa] - sigma(1 1)= -2.16470318E-01 sigma(3 2)= 2.05074847E-02 - sigma(2 2)= -1.59529485E-01 sigma(3 1)= 1.68760766E-02 - sigma(3 3)= -3.61177585E-01 sigma(2 1)= -1.84382533E-03 -------------------------------------------------------------------------------- --- Iteration: (4/4) Internal Cycle: (3/3) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : 1.2169970656040762E-02 Hartree Energy of the elastic part : 3.9956407506215628E-09 Hartree Energy of the fitted coefficient : -5.0818037708099860E-05 Hartree >>>>>>>>> Etotal= -1.18372107782211E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.47095729E-06 sigma(3 2)= 6.71810098E-07 sigma(2 2)= -6.25070339E-06 sigma(3 1)= 6.49363099E-07 sigma(3 3)= -1.42443672E-05 sigma(2 1)= 1.73933157E-08 -Cartesian components of stress tensor (GPa) [Pressure= 2.9388E-01 GPa] - sigma(1 1)= -2.78645137E-01 sigma(3 2)= 1.97653322E-02 - sigma(2 2)= -1.83902012E-01 sigma(3 1)= 1.91049187E-02 - sigma(3 3)= -4.19083681E-01 sigma(2 1)= 5.11728929E-04 -------------------------------------------------------------------------------- ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 6.9 wall= 6.9 ================================================================================ +Total cpu time 6.851 and wall time 6.864 sec multibinit : the run completed succesfully.