****************************************************************************************** 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 12h09 ) - nproc = 1 ================================================================================ Read the information in the reference structure in -/home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t102.ddb to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 strcpli -1 Molecular Dynamics : dynamics 2 dyn_chks 0 temp 300.0 ntime 20 ncell 2 2 1 dtion 40 restartxf -3 natfix 7 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 2 2 1 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 ================================================================================ 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)= 7.2545078 0.0000000 0.0000000 G(1)= 0.1378453 0.0000000 0.0000000 R(2)= 0.0000000 7.2545078 0.0000000 G(2)= 0.0000000 0.1378453 0.0000000 R(3)= 0.0000000 0.0000000 7.2545078 G(3)= 0.0000000 0.0000000 0.1378453 Unit cell volume ucvol= 3.8178939E+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 Ca 2) 0.5000000 0.5000000 0.5000000 Ti 3) 0.5000000 0.0000000 0.5000000 O 4) 0.0000000 0.5000000 0.5000000 O 5) 0.5000000 0.5000000 0.0000000 O DDB file with 6 blocks has been read. ================================================================================ Extraction of the energy of the structure (unit: Hartree) Energy = -1.479666496223E+02 ================================================================================ 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 0.001167 0.000000 1 2 0.000000 0.000000 1 3 0.000000 0.000000 2 1 0.000000 0.000000 2 2 0.001167 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 0.001167 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 2.577800E+00 0.000000E+00 0.000000E+00 1 2 0.000000E+00 2.577800E+00 0.000000E+00 1 3 0.000000E+00 0.000000E+00 2.577800E+00 2 1 7.212121E+00 0.000000E+00 0.000000E+00 2 2 0.000000E+00 7.212121E+00 0.000000E+00 2 3 0.000000E+00 0.000000E+00 7.212121E+00 3 1 -2.019588E+00 0.000000E+00 0.000000E+00 3 2 0.000000E+00 -5.750745E+00 0.000000E+00 3 3 0.000000E+00 0.000000E+00 -2.019588E+00 4 1 -5.750745E+00 0.000000E+00 0.000000E+00 4 2 0.000000E+00 -2.019588E+00 0.000000E+00 4 3 0.000000E+00 0.000000E+00 -2.019588E+00 5 1 -2.019588E+00 0.000000E+00 0.000000E+00 5 2 0.000000E+00 -2.019588E+00 0.000000E+00 5 3 0.000000E+00 0.000000E+00 -5.750745E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr) Cartesian components of forces (hartree/bohr) 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 0.00000000E+00 0.00000000E+00 0.00000000E+00 5 0.00000000E+00 0.00000000E+00 0.00000000E+00 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.24270477E-08 sigma(3 2)= 0.00000000E+00 sigma(2 2)= 1.24270477E-08 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 1.24270477E-08 sigma(2 1)= 0.00000000E+00 ================================================================================ Extraction of the clamped elastic tensor (unit:10^2GPa) 3.6656606 1.0111729 1.0111729 -0.0000000 0.0000000 -0.0000000 1.0111729 3.6656606 1.0111729 -0.0000000 0.0000000 -0.0000000 1.0111729 1.0111729 3.6656606 -0.0000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.9855012 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.9855012 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.9855012 ================================================================================ Calculation of acoustic sum rule ================================================================================ Calculation of the interatomic forces from DDB Homogeneous q point set in the B.Z. Grid q points : 8 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 2) 5.00000000E-01 0.00000000E+00 0.00000000E+00 3) 0.00000000E+00 5.00000000E-01 0.00000000E+00 4) 5.00000000E-01 5.00000000E-01 0.00000000E+00 5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 6) 5.00000000E-01 0.00000000E+00 5.00000000E-01 7) 0.00000000E+00 5.00000000E-01 5.00000000E-01 8) 5.00000000E-01 5.00000000E-01 5.00000000E-01 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 : -6.310161E-04 -6.310161E-04 -6.310161E-04 0.000000E+00 0.000000E+00 0.000000E+00 6.855068E-04 6.855068E-04 6.855068E-04 8.214033E-04 8.214033E-04 8.214033E-04 2.687783E-03 2.687783E-03 2.687783E-03 Phonon frequencies in cm-1 : - -1.384920E+02 -1.384920E+02 -1.384920E+02 0.000000E+00 0.000000E+00 - 0.000000E+00 1.504513E+02 1.504513E+02 1.504513E+02 1.802772E+02 - 1.802772E+02 1.802772E+02 5.899002E+02 5.899002E+02 5.899002E+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] ================================================================================ 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 0] 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/t102_coeffs.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t102_coeffs.xml with Fortran ================================================================================ -------------------------------------------------------------------------------- -Monte Carlo / Molecular Dynamics The size of the supercell for the fit is 2 2 1 === [ionmov= 2] Broyden-Fletcher-Goldfard-Shanno method (forces) with effective potential ================================================================================ --- Iteration: ( 1/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- The size of the supercell for the fit is 2 2 1 Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -1.0458507008564948E-02 Hartree Energy of the fitted coefficient : 9.2820313820094727E-04 Hartree >>>>>>>>> Etotal= -5.91876128793230E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.30145335E-05 sigma(3 2)= -2.52344358E-22 sigma(2 2)= 2.30145335E-05 sigma(3 1)= -2.76647274E-22 sigma(3 3)= -3.10085174E-06 sigma(2 1)= -1.07867370E-21 -Cartesian components of stress tensor (GPa) [Pressure= -4.2100E-01 GPa] - sigma(1 1)= 6.77110839E-01 sigma(3 2)= -7.42422608E-18 - sigma(2 2)= 6.77110839E-01 sigma(3 1)= -8.13924245E-18 - sigma(3 3)= -9.12301924E-02 sigma(2 1)= -3.17356707E-17 -------------------------------------------------------------------------------- --- Iteration: ( 2/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential The strain is isostatic type in the direction -1 with delta of -6.90E-04: -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -1.0803445539262827E-02 Hartree Energy of the elastic part : 1.0980542660555601E-05 Hartree Energy of the fitted coefficient : 9.5240593038861080E-04 Hartree >>>>>>>>> Etotal= -5.91876438548426E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.32521519E-05 sigma(3 2)= 1.06438592E-22 sigma(2 2)= 1.29942025E-05 sigma(3 1)= 2.89090617E-21 sigma(3 3)= -6.79973589E-06 sigma(2 1)= -3.56986178E-08 -Cartesian components of stress tensor (GPa) [Pressure= -1.9071E-01 GPa] - sigma(1 1)= 3.89891704E-01 sigma(3 2)= 3.13153096E-18 - sigma(2 2)= 3.82302572E-01 sigma(3 1)= 8.50533818E-17 - sigma(3 3)= -2.00055103E-01 sigma(2 1)= -1.05028942E-03 -------------------------------------------------------------------------------- --- Iteration: ( 3/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -2.1624838038581541E-02 Hartree Energy of the elastic part : 4.2150381319490862E-03 Hartree Energy of the fitted coefficient : 2.6580479452051769E-03 Hartree >>>>>>>>> Etotal= -5.91881350241321E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57648671E-04 sigma(3 2)= 2.12839194E-20 sigma(2 2)= -1.64778070E-04 sigma(3 1)= 5.82943471E-20 sigma(3 3)= -4.60204679E-05 sigma(2 1)= -1.03194456E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.6134E+00 GPa] - sigma(1 1)= -4.63818324E+00 sigma(3 2)= 6.26194422E-16 - sigma(2 2)= -4.84793738E+00 sigma(3 1)= 1.71507861E-15 - sigma(3 3)= -1.35396868E+00 sigma(2 1)= -3.03608520E-02 -------------------------------------------------------------------------------- --- Iteration: ( 4/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -3.1493605206053356E-02 Hartree Energy of the elastic part : 7.6266867744734304E-03 Hartree Energy of the fitted coefficient : 6.4033251930487901E-03 Hartree >>>>>>>>> Etotal= -5.91884062082598E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.03050335E-04 sigma(3 2)= 3.45229100E-20 sigma(2 2)= -2.14244039E-04 sigma(3 1)= 6.59841521E-20 sigma(3 3)= -3.36118179E-05 sigma(2 1)= -1.29388283E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.4220E+00 GPa] - sigma(1 1)= -5.97394609E+00 sigma(3 2)= 1.01569891E-15 - sigma(2 2)= -6.30327619E+00 sigma(3 1)= 1.94132045E-15 - sigma(3 3)= -9.88893656E-01 sigma(2 1)= -3.80673406E-02 -------------------------------------------------------------------------------- --- Iteration: ( 5/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.7180699942753757E-02 Hartree Energy of the elastic part : 7.9279347045477823E-03 Hartree Energy of the fitted coefficient : 1.8367882789502372E-02 Hartree >>>>>>>>> Etotal= -5.91887483371809E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.62805201E-04 sigma(3 2)= 4.17389636E-20 sigma(2 2)= -1.75681296E-04 sigma(3 1)= 4.02015375E-20 sigma(3 3)= 2.31000642E-05 sigma(2 1)= 4.54761740E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.0930E+00 GPa] - sigma(1 1)= -4.78989358E+00 sigma(3 2)= 1.22800250E-15 - sigma(2 2)= -5.16872130E+00 sigma(3 1)= 1.18276987E-15 - sigma(3 3)= 6.79627239E-01 sigma(2 1)= 1.33795501E-02 -------------------------------------------------------------------------------- --- Iteration: ( 6/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.5600350236050531E-02 Hartree Energy of the elastic part : 3.1786278009384729E-03 Hartree Energy of the fitted coefficient : 1.8576949521719642E-02 Hartree >>>>>>>>> Etotal= -5.91890443262273E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.73303922E-05 sigma(3 2)= 3.20338388E-20 sigma(2 2)= -5.36457777E-05 sigma(3 1)= 1.84051350E-21 sigma(3 3)= 5.84401049E-05 sigma(2 1)= 2.88396767E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.1715E-01 GPa] - sigma(1 1)= -1.39250798E+00 sigma(3 2)= 9.42467917E-16 - sigma(2 2)= -1.57831301E+00 sigma(3 1)= 5.41497675E-17 - sigma(3 3)= 1.71936696E+00 sigma(2 1)= 8.48492440E-02 -------------------------------------------------------------------------------- --- Iteration: ( 7/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.4683825627674853E-02 Hartree Energy of the elastic part : 1.3481633489347824E-03 Hartree Energy of the fitted coefficient : 1.8671695960882365E-02 Hartree >>>>>>>>> Etotal= -5.91891262455678E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.07101160E-06 sigma(3 2)= 2.12641197E-20 sigma(2 2)= 8.86799022E-06 sigma(3 1)= -9.42030640E-21 sigma(3 3)= 5.01204802E-05 sigma(2 1)= 2.59219117E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.6746E-01 GPa] - sigma(1 1)= 2.66878330E-01 sigma(3 2)= 6.25611894E-16 - sigma(2 2)= 2.60905236E-01 sigma(3 1)= -2.77154936E-16 - sigma(3 3)= 1.47459519E+00 sigma(2 1)= 7.62648843E-02 -------------------------------------------------------------------------------- --- Iteration: ( 8/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.5066734194548499E-02 Hartree Energy of the elastic part : 8.4600634096915553E-04 Hartree Energy of the fitted coefficient : 1.9261713963267667E-02 Hartree >>>>>>>>> Etotal= -5.91891557503250E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.88610763E-05 sigma(3 2)= 1.29830892E-20 sigma(2 2)= 2.19757082E-05 sigma(3 1)= -2.80066426E-21 sigma(3 3)= 2.63223029E-05 sigma(2 1)= 1.45308067E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.5863E-01 GPa] - sigma(1 1)= 5.54911929E-01 sigma(3 2)= 3.81975608E-16 - sigma(2 2)= 6.46547548E-01 sigma(3 1)= -8.23983735E-17 - sigma(3 3)= 7.74428759E-01 sigma(2 1)= 4.27511022E-02 -------------------------------------------------------------------------------- --- Iteration: ( 9/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.6013916477948572E-02 Hartree Energy of the elastic part : 5.6917862484305581E-04 Hartree Energy of the fitted coefficient : 2.0162266698868374E-02 Hartree >>>>>>>>> Etotal= -5.91891880960514E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.44908060E-05 sigma(3 2)= -2.12407756E-22 sigma(2 2)= 2.15296085E-05 sigma(3 1)= 1.71174688E-20 sigma(3 3)= -1.83006144E-05 sigma(2 1)= -7.29785533E-07 -Cartesian components of stress tensor (GPa) [Pressure= -1.7378E-01 GPa] - sigma(1 1)= 4.26334159E-01 sigma(3 2)= -6.24925090E-18 - sigma(2 2)= 6.33422844E-01 sigma(3 1)= 5.03613234E-16 - sigma(3 3)= -5.38422573E-01 sigma(2 1)= -2.14710281E-02 -------------------------------------------------------------------------------- --- Iteration: (10/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.6909573052834032E-02 Hartree Energy of the elastic part : 6.4813041922851629E-04 Hartree Energy of the fitted coefficient : 2.0774520508052972E-02 Hartree >>>>>>>>> Etotal= -5.91892085411485E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.46035943E-06 sigma(3 2)= -5.81943535E-21 sigma(2 2)= 1.24477748E-05 sigma(3 1)= 3.31186283E-20 sigma(3 3)= -4.17013308E-05 sigma(2 1)= -1.93770131E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.4315E-01 GPa] - sigma(1 1)= 1.31228283E-01 sigma(3 2)= -1.71213670E-16 - sigma(2 2)= 3.66226116E-01 sigma(3 1)= 9.74383522E-16 - sigma(3 3)= -1.22689530E+00 sigma(2 1)= -5.70091311E-02 -------------------------------------------------------------------------------- --- Iteration: (11/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.8496315893061248E-02 Hartree Energy of the elastic part : 9.3827016055682744E-04 Hartree Energy of the fitted coefficient : 2.1639543842966253E-02 Hartree >>>>>>>>> Etotal= -5.91892516991250E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.43179088E-05 sigma(3 2)= -1.72940920E-20 sigma(2 2)= -6.57331800E-06 sigma(3 1)= 5.72876963E-20 sigma(3 3)= -6.96877646E-05 sigma(2 1)= -3.53788849E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.8831E-01 GPa] - sigma(1 1)= -4.21247349E-01 sigma(3 2)= -5.08809667E-16 - sigma(2 2)= -1.93393660E-01 sigma(3 1)= 1.68546193E-15 - sigma(3 3)= -2.05028448E+00 sigma(2 1)= -1.04088255E-01 -------------------------------------------------------------------------------- --- Iteration: (12/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -5.0152958696647695E-02 Hartree Energy of the elastic part : 1.2475286370145567E-03 Hartree Energy of the fitted coefficient : 2.2362332483625878E-02 Hartree >>>>>>>>> Etotal= -5.91893141586936E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.14584117E-05 sigma(3 2)= -3.22411123E-20 sigma(2 2)= -2.59213527E-05 sigma(3 1)= 8.12666048E-20 sigma(3 3)= -8.08453689E-05 sigma(2 1)= -4.45442072E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.3556E+00 GPa] - sigma(1 1)= -9.25538271E-01 sigma(3 2)= -9.48566115E-16 - sigma(2 2)= -7.62632397E-01 sigma(3 1)= 2.39094566E-15 - sigma(3 3)= -2.37855247E+00 sigma(2 1)= -1.31053560E-01 -------------------------------------------------------------------------------- --- Iteration: (13/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -5.0885319018062286E-02 Hartree Energy of the elastic part : 1.3430709626332416E-03 Hartree Energy of the fitted coefficient : 2.2214435089035194E-02 Hartree >>>>>>>>> Etotal= -5.91893926302326E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.73038474E-05 sigma(3 2)= -4.79922830E-20 sigma(2 2)= -3.65147033E-05 sigma(3 1)= 9.31397287E-20 sigma(3 3)= -6.09454371E-05 sigma(2 1)= -3.88338945E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.3216E+00 GPa] - sigma(1 1)= -1.09751690E+00 sigma(3 2)= -1.41198148E-15 - sigma(2 2)= -1.07429948E+00 sigma(3 1)= 2.74026497E-15 - sigma(3 3)= -1.79307636E+00 sigma(2 1)= -1.14253243E-01 -------------------------------------------------------------------------------- --- Iteration: (14/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -5.0319184322427768E-02 Hartree Energy of the elastic part : 1.2820446162811515E-03 Hartree Energy of the fitted coefficient : 2.1055349885301413E-02 Hartree >>>>>>>>> Etotal= -5.91894580279181E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.13012840E-05 sigma(3 2)= -5.47528582E-20 sigma(2 2)= -2.72013516E-05 sigma(3 1)= 7.36667808E-20 sigma(3 3)= -1.42510910E-05 sigma(2 1)= -1.55322805E-06 -Cartesian components of stress tensor (GPa) [Pressure= 6.1543E-01 GPa] - sigma(1 1)= -6.26705307E-01 sigma(3 2)= -1.61088443E-15 - sigma(2 2)= -8.00291259E-01 sigma(3 1)= 2.16735115E-15 - sigma(3 3)= -4.19281501E-01 sigma(2 1)= -4.56975392E-02 -------------------------------------------------------------------------------- --- Iteration: (15/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.9478121871044431E-02 Hartree Energy of the elastic part : 1.3366427245733092E-03 Hartree Energy of the fitted coefficient : 1.9638175778656671E-02 Hartree >>>>>>>>> Etotal= -5.91895101792728E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.88254551E-06 sigma(3 2)= -5.43866918E-20 sigma(2 2)= -6.30902385E-06 sigma(3 1)= 2.29352973E-20 sigma(3 3)= 3.16403502E-05 sigma(2 1)= 1.32082463E-06 -Cartesian components of stress tensor (GPa) [Pressure= -3.0611E-01 GPa] - sigma(1 1)= 1.73070435E-01 sigma(3 2)= -1.60011145E-15 - sigma(2 2)= -1.85617859E-01 sigma(3 1)= 6.74779631E-16 - sigma(3 3)= 9.30891086E-01 sigma(2 1)= 3.88599956E-02 -------------------------------------------------------------------------------- --- Iteration: (16/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.9120232505647565E-02 Hartree Energy of the elastic part : 1.4436118221397090E-03 Hartree Energy of the fitted coefficient : 1.8655220238777217E-02 Hartree >>>>>>>>> Etotal= -5.91895619889805E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.63763536E-05 sigma(3 2)= -5.05968249E-20 sigma(2 2)= 1.16058491E-05 sigma(3 1)= -4.79309926E-20 sigma(3 3)= 5.89714945E-05 sigma(2 1)= 3.57987012E-06 -Cartesian components of stress tensor (GPa) [Pressure= -9.5083E-01 GPa] - sigma(1 1)= 7.76018984E-01 sigma(3 2)= -1.48860973E-15 - sigma(2 2)= 3.41455811E-01 sigma(3 1)= -1.41017825E-15 - sigma(3 3)= 1.73500098E+00 sigma(2 1)= 1.05323397E-01 -------------------------------------------------------------------------------- --- Iteration: (17/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.8517210795870402E-02 Hartree Energy of the elastic part : 1.3892579895040239E-03 Hartree Energy of the fitted coefficient : 1.7393380646328623E-02 Hartree >>>>>>>>> Etotal= -5.91896333061520E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.44228138E-05 sigma(3 2)= -4.93636996E-20 sigma(2 2)= 2.37897764E-05 sigma(3 1)= -1.61043016E-19 sigma(3 3)= 6.62330363E-05 sigma(2 1)= 5.00649964E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.2204E+00 GPa] - sigma(1 1)= 1.01275398E+00 sigma(3 2)= -1.45232994E-15 - sigma(2 2)= 6.99919269E-01 sigma(3 1)= -4.73804833E-15 - sigma(3 3)= 1.94864288E+00 sigma(2 1)= 1.47296280E-01 -------------------------------------------------------------------------------- --- Iteration: (18/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.8504513651869641E-02 Hartree Energy of the elastic part : 9.7334481770708717E-04 Hartree Energy of the fitted coefficient : 1.7254026313210057E-02 Hartree >>>>>>>>> Etotal= -5.91896875631881E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.86963086E-05 sigma(3 2)= -4.73640232E-20 sigma(2 2)= 2.11981961E-05 sigma(3 1)= -2.66222580E-19 sigma(3 3)= 3.93872033E-05 sigma(2 1)= 3.98016247E-06 -Cartesian components of stress tensor (GPa) [Pressure= -7.7752E-01 GPa] - sigma(1 1)= 5.50064298E-01 sigma(3 2)= -1.39349744E-15 - sigma(2 2)= 6.23672356E-01 sigma(3 1)= -7.83253741E-15 - sigma(3 3)= 1.15881133E+00 sigma(2 1)= 1.17100403E-01 -------------------------------------------------------------------------------- --- Iteration: (19/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.8896417484590025E-02 Hartree Energy of the elastic part : 6.2860612774919347E-04 Hartree Energy of the fitted coefficient : 1.7715346554931725E-02 Hartree >>>>>>>>> Etotal= -5.91897150954162E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.86535861E-06 sigma(3 2)= -4.89897650E-20 sigma(2 2)= 1.03811529E-05 sigma(3 1)= -3.17251406E-19 sigma(3 3)= 1.78836040E-06 sigma(2 1)= 1.25548595E-06 -Cartesian components of stress tensor (GPa) [Pressure= -8.1439E-02 GPa] - sigma(1 1)= -1.13722757E-01 sigma(3 2)= -1.44132841E-15 - sigma(2 2)= 3.05424011E-01 sigma(3 1)= -9.33385703E-15 - sigma(3 3)= 5.26153707E-02 sigma(2 1)= 3.69376656E-02 -------------------------------------------------------------------------------- --- Iteration: (20/20) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -5.9186659848935994E+02 Hartree Energy of the ifc part : -4.9771709867734069E-02 Hartree Energy of the elastic part : 5.7288066300277985E-04 Hartree Energy of the fitted coefficient : 1.8499168212411776E-02 Hartree >>>>>>>>> Etotal= -5.91897298150352E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.95864541E-05 sigma(3 2)= -5.08746760E-20 sigma(2 2)= 5.49025127E-07 sigma(3 1)= -3.31929063E-19 sigma(3 3)= -1.77740139E-05 sigma(2 1)= -1.06434817E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.6101E-01 GPa] - sigma(1 1)= -5.76253278E-01 sigma(3 2)= -1.49678439E-15 - sigma(2 2)= 1.61528742E-02 sigma(3 1)= -9.76568856E-15 - sigma(3 3)= -5.22929455E-01 sigma(2 1)= -3.13141989E-02 -------------------------------------------------------------------------------- fconv : WARNING - ntime= 20 was not enough Broyd/MD steps to converge gradients: max grad (force/stress) = 3.8284E-03 > tolmxf= 2.0000E-05 ha/bohr (free atoms) ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 16.9 wall= 16.9 ================================================================================ +Total cpu time 16.918 and wall time 16.947 sec multibinit : the run completed succesfully.