****************************************************************************************** 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/t10_sys.xml to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 prt_model 1 strcpli -1 Molecular Dynamics : dynamics 13 dyn_chks 0 temp 1000.0 ntime 50 ncell 2 2 2 dtion 100 optcell 2 bmass 0.0 nnos 0 qmass Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 2 2 2 dipdip_prt 1 ifcana 0 ifcout 2000000 natifc 4 atifc 1 2 3 4 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 ================================================================================ -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t10_sys.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t10_sys.xml with Fortran Bound for ifc SR: x=[ 0 1], y=[ 0 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 ================================================================================ This effective potential contains : - Reference energy: -17.1451766217 - Number of types of atoms: 2 - Number of atoms: 4 - Number of cells: 9 - Number of qpoints: 8 - Primitive vectors (unit:Bohr): 6.528935 3.769482 0.000000 -6.528935 3.769482 0.000000 0.000000 0.000000 12.277795 - acell (unit:Bohr): 1.000000 1.000000 1.000000 - Dielectric tensor: 25.944545 -0.000000 -0.000000 -0.000000 25.944545 -0.000000 -0.000000 -0.000000 8.373944 - Elastic tensor (unit:10^2GPa): 1.873830 0.414444 0.178057 0.000000 0.000000 -0.000000 0.414444 1.873830 0.178057 0.000000 0.000000 0.000000 0.177855 0.177855 1.660337 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 0.345671 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.345665 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.729651 - Atoms 1 - atomic number: 13.0000 - atomic mass: 26.9815 - cartesian position: -2.176312 3.769482 0.000000 - Effective charges: 3.872159 0.000000 0.000000 0.000000 3.872159 -0.000000 0.000000 0.000000 2.012513 - Atoms 2 - atomic number: 13.0000 - atomic mass: 26.9815 - cartesian position: 2.176312 3.769482 6.138898 - Effective charges: 3.872159 -0.000000 0.000000 -0.000000 3.872159 -0.000000 -0.000000 0.000000 2.012513 - Atoms 3 - atomic number: 33.0000 - atomic mass: 74.9216 - cartesian position: -2.176312 3.769482 4.617506 - Effective charges: -3.872159 -0.000000 0.000000 0.000000 -3.872159 0.000000 0.000000 -0.000000 -2.012513 - Atoms 4 - atomic number: 33.0000 - atomic mass: 74.9216 - cartesian position: 2.176312 3.769482 10.756403 - Effective charges: -3.872159 -0.000000 -0.000000 -0.000000 -3.872159 -0.000000 -0.000000 -0.000000 -2.012513 ================================================================================ There is no file for the coefficients from polynomial fitting ================================================================================ Generation of the xml file for the model in t10_model.xml ================================================================================ -------------------------------------------------------------------------------- -Monte Carlo / Molecular Dynamics === [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics with effective potential ================================================================================ --- Iteration: ( 1/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 2.2408400104861479E-30 Hartree >>>>>>>>> Etotal= -1.37161412973312E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.69618200E-20 sigma(3 2)= -2.67491380E-31 sigma(2 2)= -5.09075774E-20 sigma(3 1)= -4.39177224E-26 sigma(3 3)= -6.29266170E-20 sigma(2 1)= 4.92885886E-20 -Cartesian components of stress tensor (GPa) [Pressure= 1.6547E-16 GPa] - sigma(1 1)= 2.85271475E-15 sigma(3 2)= -7.86986678E-27 - sigma(2 2)= -1.49775239E-15 sigma(3 1)= -1.29210379E-21 - sigma(3 3)= -1.85136468E-15 sigma(2 1)= 1.45012010E-15 -------------------------------------------------------------------------------- --- Iteration: ( 2/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 2.4325857464291309E-03 Hartree Energy of the elastic part : 4.1502949385198453E-09 Hartree >>>>>>>>> Etotal= -1.37158980383415E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.24295458E-06 sigma(3 2)= 2.08220733E-06 sigma(2 2)= -7.97096126E-08 sigma(3 1)= -1.87136211E-07 sigma(3 3)= 5.38358575E-07 sigma(2 1)= -1.90825659E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.6917E-03 GPa] - sigma(1 1)= -3.65689800E-02 sigma(3 2)= 6.12606444E-02 - sigma(2 2)= -2.34513737E-03 sigma(3 1)= -5.50573648E-03 - sigma(3 3)= 1.58390534E-02 sigma(2 1)= -5.61428379E-02 -------------------------------------------------------------------------------- --- Iteration: ( 3/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 9.4961170582317511E-03 Hartree Energy of the elastic part : 2.1964775777746926E-08 Hartree >>>>>>>>> Etotal= -1.37151916834289E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.69632441E-06 sigma(3 2)= 4.18620361E-06 sigma(2 2)= -1.37844924E-06 sigma(3 1)= -3.62442798E-07 sigma(3 3)= 6.18847364E-07 sigma(2 1)= -3.61519535E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.3892E-02 GPa] - sigma(1 1)= -7.93285897E-02 sigma(3 2)= 1.23162342E-01 - sigma(2 2)= -4.05553698E-02 sigma(3 1)= -1.06634335E-02 - sigma(3 3)= 1.82071150E-02 sigma(2 1)= -1.06362702E-01 -------------------------------------------------------------------------------- --- Iteration: ( 4/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 2.0522224197957184E-02 Hartree Energy of the elastic part : 4.5683410923802142E-08 Hartree >>>>>>>>> Etotal= -1.37140890703431E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.30550009E-06 sigma(3 2)= 6.25266852E-06 sigma(2 2)= -3.70950844E-06 sigma(3 1)= -5.23651926E-07 sigma(3 3)= 2.73487899E-07 sigma(2 1)= -5.10653435E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.5921E-02 GPa] - sigma(1 1)= -1.26672165E-01 sigma(3 2)= 1.83959828E-01 - sigma(2 2)= -1.09137488E-01 sigma(3 1)= -1.54063690E-02 - sigma(3 3)= 8.04629044E-03 sigma(2 1)= -1.50239402E-01 -------------------------------------------------------------------------------- --- Iteration: ( 5/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 3.4500082964024410E-02 Hartree Energy of the elastic part : 4.9504572642885998E-08 Hartree >>>>>>>>> Etotal= -1.37126912840843E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.00191287E-06 sigma(3 2)= 8.22054363E-06 sigma(2 2)= -6.78297274E-06 sigma(3 1)= -6.70074962E-07 sigma(3 3)= -4.39951424E-07 sigma(2 1)= -6.38681713E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.2970E-01 GPa] - sigma(1 1)= -1.76582343E-01 sigma(3 2)= 2.41856703E-01 - sigma(2 2)= -1.99561914E-01 sigma(3 1)= -1.97142827E-02 - sigma(3 3)= -1.29438156E-02 sigma(2 1)= -1.87906616E-01 -------------------------------------------------------------------------------- --- Iteration: ( 6/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 5.0197938942867393E-02 Hartree Energy of the elastic part : -4.9760575808820738E-09 Hartree >>>>>>>>> Etotal= -1.37111215039345E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.70944793E-06 sigma(3 2)= 1.00293937E-05 sigma(2 2)= -1.02409659E-05 sigma(3 1)= -8.02310997E-07 sigma(3 3)= -1.44619777E-06 sigma(2 1)= -7.47456938E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.9022E-01 GPa] - sigma(1 1)= -2.26819751E-01 sigma(3 2)= 2.95074902E-01 - sigma(2 2)= -3.01299569E-01 sigma(3 1)= -2.36048005E-02 - sigma(3 3)= -4.25486004E-02 sigma(2 1)= -2.19909386E-01 -------------------------------------------------------------------------------- --- Iteration: ( 7/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 6.6284640678705389E-02 Hartree Energy of the elastic part : -1.6219258359312389E-07 Hartree >>>>>>>>> Etotal= -1.37095128494826E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.35025199E-06 sigma(3 2)= 1.16203543E-05 sigma(2 2)= -1.36932970E-05 sigma(3 1)= -9.21838725E-07 sigma(3 3)= -2.66097684E-06 sigma(2 1)= -8.39611616E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.5208E-01 GPa] - sigma(1 1)= -2.75093865E-01 sigma(3 2)= 3.41882568E-01 - sigma(2 2)= -4.02870639E-01 sigma(3 1)= -2.71214271E-02 - sigma(3 3)= -7.82886284E-02 sigma(2 1)= -2.47022224E-01 -------------------------------------------------------------------------------- --- Iteration: ( 8/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 8.1431956911264411E-02 Hartree Energy of the elastic part : -4.6540293757278675E-07 Hartree >>>>>>>>> Etotal= -1.37079981481804E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08491261E-05 sigma(3 2)= 1.29356203E-05 sigma(2 2)= -1.67479583E-05 sigma(3 1)= -1.03057340E-06 sigma(3 3)= -3.99819045E-06 sigma(2 1)= -9.17908553E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.0985E-01 GPa] - sigma(1 1)= -3.19192256E-01 sigma(3 2)= 3.80579024E-01 - sigma(2 2)= -4.92741863E-01 sigma(3 1)= -3.03205110E-02 - sigma(3 3)= -1.17630804E-01 sigma(2 1)= -2.70057974E-01 -------------------------------------------------------------------------------- --- Iteration: ( 9/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 9.4395015308743224E-02 Hartree Energy of the elastic part : -9.4841481717570784E-07 Hartree >>>>>>>>> Etotal= -1.37067018906418E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.21365901E-05 sigma(3 2)= 1.39169233E-05 sigma(2 2)= -1.90358090E-05 sigma(3 1)= -1.13043718E-06 sigma(3 3)= -5.37523158E-06 sigma(2 1)= -9.84607812E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.5842E-01 GPa] - sigma(1 1)= -3.57070749E-01 sigma(3 2)= 4.09449952E-01 - sigma(2 2)= -5.60052742E-01 sigma(3 1)= -3.32586045E-02 - sigma(3 3)= -1.58144746E-01 sigma(2 1)= -2.89681571E-01 -------------------------------------------------------------------------------- --- Iteration: (10/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0408416517434350E-01 Hartree Energy of the elastic part : -1.6247641199185037E-06 Hartree >>>>>>>>> Etotal= -1.37057330432902E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.31515072E-05 sigma(3 2)= 1.45038912E-05 sigma(2 2)= -2.02335737E-05 sigma(3 1)= -1.22295046E-06 sigma(3 3)= -6.71693344E-06 sigma(2 1)= -1.04084133E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.9328E-01 GPa] - sigma(1 1)= -3.86930636E-01 sigma(3 2)= 4.26719138E-01 - sigma(2 2)= -5.95292191E-01 sigma(3 1)= -3.59804386E-02 - sigma(3 3)= -1.97618971E-01 sigma(2 1)= -3.06226041E-01 -------------------------------------------------------------------------------- --- Iteration: (11/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0965333750743260E-01 Hartree Energy of the elastic part : -2.4721765124928780E-06 Hartree >>>>>>>>> Etotal= -1.37051762107981E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38447424E-05 sigma(3 2)= 1.46337383E-05 sigma(2 2)= -2.00928976E-05 sigma(3 1)= -1.30882747E-06 sigma(3 3)= -7.95942248E-06 sigma(2 1)= -1.08596139E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.1088E-01 GPa] - sigma(1 1)= -4.07326315E-01 sigma(3 2)= 4.30539374E-01 - sigma(2 2)= -5.91153357E-01 sigma(3 1)= -3.85070270E-02 - sigma(3 3)= -2.34174255E-01 sigma(2 1)= -3.19500818E-01 -------------------------------------------------------------------------------- --- Iteration: (12/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.1063387108616914E-01 Hartree Energy of the elastic part : -3.4107527755531751E-06 Hartree >>>>>>>>> Etotal= -1.37050782512979E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41855596E-05 sigma(3 2)= 1.42445238E-05 sigma(2 2)= -1.84843959E-05 sigma(3 1)= -1.38757690E-06 sigma(3 3)= -9.05551863E-06 sigma(2 1)= -1.11687487E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.0920E-01 GPa] - sigma(1 1)= -4.17353501E-01 sigma(3 2)= 4.19088287E-01 - sigma(2 2)= -5.43829611E-01 sigma(3 1)= -4.08239149E-02 - sigma(3 3)= -2.66422511E-01 sigma(2 1)= -3.28595877E-01 -------------------------------------------------------------------------------- --- Iteration: (13/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0712810359778667E-01 Hartree Energy of the elastic part : -4.2772539193705082E-06 Hartree >>>>>>>>> Etotal= -1.37054289146968E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41718101E-05 sigma(3 2)= 1.32849968E-05 sigma(2 2)= -1.54609476E-05 sigma(3 1)= -1.45719896E-06 sigma(3 3)= -9.98288116E-06 sigma(2 1)= -1.12754571E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.8851E-01 GPa] - sigma(1 1)= -4.16948977E-01 sigma(3 2)= 3.90858035E-01 - sigma(2 2)= -4.54876706E-01 sigma(3 1)= -4.28722663E-02 - sigma(3 3)= -2.93706454E-01 sigma(2 1)= -3.31735345E-01 -------------------------------------------------------------------------------- --- Iteration: (14/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0002241858871802E-01 Hartree Energy of the elastic part : -4.8077701249819649E-06 Hartree >>>>>>>>> Etotal= -1.37061395362493E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38422642E-05 sigma(3 2)= 1.17335393E-05 sigma(2 2)= -1.13270398E-05 sigma(3 1)= -1.51425674E-06 sigma(3 3)= -1.07538369E-05 sigma(2 1)= -1.10917420E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.5230E-01 GPa] - sigma(1 1)= -4.07253406E-01 sigma(3 2)= 3.45212585E-01 - sigma(2 2)= -3.33252962E-01 sigma(3 1)= -4.45509638E-02 - sigma(3 3)= -3.16388753E-01 sigma(2 1)= -3.26330261E-01 -------------------------------------------------------------------------------- --- Iteration: (15/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 9.1074480360310517E-02 Hartree Energy of the elastic part : -4.6552537113698379E-06 Hartree >>>>>>>>> Etotal= -1.37070343148205E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.32839198E-05 sigma(3 2)= 9.62414436E-06 sigma(2 2)= -6.66745313E-06 sigma(3 1)= -1.55478780E-06 sigma(3 3)= -1.14209764E-05 sigma(2 1)= -1.05187178E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.0767E-01 GPa] - sigma(1 1)= -3.90826349E-01 sigma(3 2)= 2.83152055E-01 - sigma(2 2)= -1.96163211E-01 sigma(3 1)= -4.57434288E-02 - sigma(3 3)= -3.36016669E-01 sigma(2 1)= -3.09471310E-01 -------------------------------------------------------------------------------- --- Iteration: (16/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 8.2647137479236382E-02 Hartree Energy of the elastic part : -3.4701852484450681E-06 Hartree >>>>>>>>> Etotal= -1.37078769306018E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.26221519E-05 sigma(3 2)= 7.06722437E-06 sigma(2 2)= -2.26222196E-06 sigma(3 1)= -1.57634769E-06 sigma(3 3)= -1.20680055E-05 sigma(2 1)= -9.48311499E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.6432E-01 GPa] - sigma(1 1)= -3.71356468E-01 sigma(3 2)= 2.07924885E-01 - sigma(2 2)= -6.65568566E-02 sigma(3 1)= -4.63777425E-02 - sigma(3 3)= -3.55052921E-01 sigma(2 1)= -2.79002829E-01 -------------------------------------------------------------------------------- --- Iteration: (17/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 7.6997483570963379E-02 Hartree Energy of the elastic part : -1.0336009425087519E-06 Hartree >>>>>>>>> Etotal= -1.37084416523342E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.19872080E-05 sigma(3 2)= 4.24469270E-06 sigma(2 2)= 1.14205353E-06 sigma(3 1)= -1.58053442E-06 sigma(3 3)= -1.27801172E-05 sigma(2 1)= -7.98179147E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.3169E-01 GPa] - sigma(1 1)= -3.52675775E-01 sigma(3 2)= 1.24883150E-01 - sigma(2 2)= 3.36003691E-02 sigma(3 1)= -4.65009202E-02 - sigma(3 3)= -3.76003967E-01 sigma(2 1)= -2.34832373E-01 -------------------------------------------------------------------------------- --- Iteration: (18/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 7.5446176123471889E-02 Hartree Energy of the elastic part : 2.6364003954798316E-06 Hartree >>>>>>>>> Etotal= -1.37085964160788E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.14712802E-05 sigma(3 2)= 1.36930592E-06 sigma(2 2)= 3.10133884E-06 sigma(3 1)= -1.57422684E-06 sigma(3 3)= -1.36067840E-05 sigma(2 1)= -6.10348738E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.1553E-01 GPa] - sigma(1 1)= -3.37496657E-01 sigma(3 2)= 4.02863643E-02 - sigma(2 2)= 9.12445235E-02 sigma(3 1)= -4.63153449E-02 - sigma(3 3)= -4.00325338E-01 sigma(2 1)= -1.79570768E-01 -------------------------------------------------------------------------------- --- Iteration: (19/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 7.8004771054599756E-02 Hartree Energy of the elastic part : 7.2917830387512249E-06 Hartree >>>>>>>>> Etotal= -1.37083400910474E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11050924E-05 sigma(3 2)= -1.37191912E-06 sigma(2 2)= 3.59824782E-06 sigma(3 1)= -1.56824424E-06 sigma(3 3)= -1.45431592E-05 sigma(2 1)= -4.00578986E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.1624E-01 GPa] - sigma(1 1)= -3.26723045E-01 sigma(3 2)= -4.03632472E-02 - sigma(2 2)= 1.05864088E-01 sigma(3 1)= -4.61393308E-02 - sigma(3 3)= -4.27874443E-01 sigma(2 1)= -1.17854387E-01 -------------------------------------------------------------------------------- --- Iteration: (20/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 8.3670532166779221E-02 Hartree Energy of the elastic part : 1.2567992411588427E-05 Hartree >>>>>>>>> Etotal= -1.37077729873153E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08670801E-05 sigma(3 2)= -3.85529638E-06 sigma(2 2)= 2.95120825E-06 sigma(3 1)= -1.57432042E-06 sigma(3 3)= -1.55412048E-05 sigma(2 1)= -1.86299107E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.3004E-01 GPa] - sigma(1 1)= -3.19720481E-01 sigma(3 2)= -1.13426717E-01 - sigma(2 2)= 8.68275297E-02 sigma(3 1)= -4.63180981E-02 - sigma(3 3)= -4.57237956E-01 sigma(2 1)= -5.48110803E-02 -------------------------------------------------------------------------------- --- Iteration: (21/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 9.1035341821072022E-02 Hartree Energy of the elastic part : 1.8112542538871144E-05 Hartree >>>>>>>>> Etotal= -1.37070359518948E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.07102501E-05 sigma(3 2)= -6.02416554E-06 sigma(2 2)= 1.61931483E-06 sigma(3 1)= -1.60251119E-06 sigma(3 3)= -1.65355654E-05 sigma(2 1)= 1.78754367E-07 -Cartesian components of stress tensor (GPa) [Pressure= 2.5132E-01 GPa] - sigma(1 1)= -3.15106384E-01 sigma(3 2)= -1.77237039E-01 - sigma(2 2)= 4.76418791E-02 sigma(3 1)= -4.71474989E-02 - sigma(3 3)= -4.86493048E-01 sigma(2 1)= 5.25913417E-03 -------------------------------------------------------------------------------- --- Iteration: (22/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 9.8771993966349905E-02 Hartree Energy of the elastic part : 2.3658551181876639E-05 Hartree >>>>>>>>> Etotal= -1.37062617320794E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.05856438E-05 sigma(3 2)= -7.87059437E-06 sigma(2 2)= 4.30868635E-08 sigma(3 1)= -1.66016879E-06 sigma(3 3)= -1.74642219E-05 sigma(2 1)= 2.01963635E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.7466E-01 GPa] - sigma(1 1)= -3.11440341E-01 sigma(3 2)= -2.31560842E-01 - sigma(2 2)= 1.26765908E-03 sigma(3 1)= -4.88438439E-02 - sigma(3 3)= -5.13815062E-01 sigma(2 1)= 5.94197429E-02 -------------------------------------------------------------------------------- --- Iteration: (23/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0584969819069122E-01 Hartree Energy of the elastic part : 2.9038783251352478E-05 Hartree >>>>>>>>> Etotal= -1.37055534236338E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.04541012E-05 sigma(3 2)= -9.41308674E-06 sigma(2 2)= -1.42911828E-06 sigma(3 1)= -1.75218632E-06 sigma(3 3)= -1.82768381E-05 sigma(2 1)= 3.60281455E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.9578E-01 GPa] - sigma(1 1)= -3.07570225E-01 sigma(3 2)= -2.76942527E-01 - sigma(2 2)= -4.20461044E-02 sigma(3 1)= -5.15510926E-02 - sigma(3 3)= -5.37723051E-01 sigma(2 1)= 1.05998446E-01 -------------------------------------------------------------------------------- --- Iteration: (24/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.1155313103765228E-01 Hartree Energy of the elastic part : 3.4168272283021971E-05 Hartree >>>>>>>>> Etotal= -1.37049825674002E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.02888813E-05 sigma(3 2)= -1.06798603E-05 sigma(2 2)= -2.55099260E-06 sigma(3 1)= -1.88174875E-06 sigma(3 3)= -1.89340922E-05 sigma(2 1)= 4.90235062E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.1161E-01 GPa] - sigma(1 1)= -3.02709287E-01 sigma(3 2)= -3.14212284E-01 - sigma(2 2)= -7.50527808E-02 sigma(3 1)= -5.53629502E-02 - sigma(3 3)= -5.57060132E-01 sigma(2 1)= 1.44232110E-01 -------------------------------------------------------------------------------- --- Iteration: (25/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.1541860599494508E-01 Hartree Energy of the elastic part : 3.9020136660098042E-05 Hartree >>>>>>>>> Etotal= -1.37045955347180E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00741124E-05 sigma(3 2)= -1.16990868E-05 sigma(2 2)= -3.16029137E-06 sigma(3 1)= -2.05106280E-06 sigma(3 3)= -1.94031668E-05 sigma(2 1)= 5.91121525E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.2008E-01 GPa] - sigma(1 1)= -2.96390571E-01 sigma(3 2)= -3.44198958E-01 - sigma(2 2)= -9.29789665E-02 sigma(3 1)= -6.03443407E-02 - sigma(3 3)= -5.70860780E-01 sigma(2 1)= 1.73913928E-01 -------------------------------------------------------------------------------- --- Iteration: (26/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.1715869875227036E-01 Hartree Energy of the elastic part : 4.3606300874511566E-05 Hartree >>>>>>>>> Etotal= -1.37044210668259E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.80240049E-06 sigma(3 2)= -1.24941838E-05 sigma(2 2)= -3.15611142E-06 sigma(3 1)= -2.26185391E-06 sigma(3 3)= -1.96525620E-05 sigma(2 1)= 6.63261681E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.1982E-01 GPa] - sigma(1 1)= -2.88396531E-01 sigma(3 2)= -3.67591518E-01 - sigma(2 2)= -9.28559881E-02 sigma(3 1)= -6.65460284E-02 - sigma(3 3)= -5.78198238E-01 sigma(2 1)= 1.95138291E-01 -------------------------------------------------------------------------------- --- Iteration: (27/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.1660477099768789E-01 Hartree Energy of the elastic part : 4.7966191828954490E-05 Hartree >>>>>>>>> Etotal= -1.37044760236122E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.47307128E-06 sigma(3 2)= -1.30820119E-05 sigma(2 2)= -2.48138133E-06 sigma(3 1)= -2.51558008E-06 sigma(3 3)= -1.96474243E-05 sigma(2 1)= 7.07490026E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.0992E-01 GPa] - sigma(1 1)= -2.78707332E-01 sigma(3 2)= -3.84886014E-01 - sigma(2 2)= -7.30047469E-02 sigma(3 1)= -7.40109086E-02 - sigma(3 3)= -5.78047081E-01 sigma(2 1)= 2.08150717E-01 -------------------------------------------------------------------------------- --- Iteration: (28/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.1367529211595249E-01 Hartree Energy of the elastic part : 5.2163155650771055E-05 Hartree >>>>>>>>> Etotal= -1.37047685518040E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.09151199E-06 sigma(3 2)= -1.34725534E-05 sigma(2 2)= -1.11352365E-06 sigma(3 1)= -2.81333811E-06 sigma(3 3)= -1.93456380E-05 sigma(2 1)= 7.24936851E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.8980E-01 GPa] - sigma(1 1)= -2.67481473E-01 sigma(3 2)= -3.96376139E-01 - sigma(2 2)= -3.27609915E-02 sigma(3 1)= -8.27712509E-02 - sigma(3 3)= -5.69168224E-01 sigma(2 1)= 2.13283749E-01 -------------------------------------------------------------------------------- --- Iteration: (29/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0837100212524151E-01 Hartree Energy of the elastic part : 5.6287917759073848E-05 Hartree >>>>>>>>> Etotal= -1.37052985683269E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.66968087E-06 sigma(3 2)= -1.36693977E-05 sigma(2 2)= 9.36140075E-07 sigma(3 1)= -3.15539127E-06 sigma(3 3)= -1.86948211E-05 sigma(2 1)= 7.17043707E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.5918E-01 GPa] - sigma(1 1)= -2.55070775E-01 sigma(3 2)= -4.02167497E-01 - sigma(2 2)= 2.75421873E-02 sigma(3 1)= -9.28348005E-02 - sigma(3 3)= -5.50020533E-01 sigma(2 1)= 2.10961506E-01 -------------------------------------------------------------------------------- --- Iteration: (30/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.0079728697443095E-01 Hartree Energy of the elastic part : 6.0468888672065106E-05 Hartree >>>>>>>>> Etotal= -1.37060555217449E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.22766275E-06 sigma(3 2)= -1.36709439E-05 sigma(2 2)= 3.61415454E-06 sigma(3 1)= -3.54017207E-06 sigma(3 3)= -1.76308685E-05 sigma(2 1)= 6.85780189E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.1815E-01 GPa] - sigma(1 1)= -2.42066155E-01 sigma(3 2)= -4.02212987E-01 - sigma(2 2)= 1.06332080E-01 sigma(3 1)= -1.04155441E-01 - sigma(3 3)= -5.18717973E-01 sigma(2 1)= 2.01763463E-01 -------------------------------------------------------------------------------- --- Iteration: (31/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 9.1212653732528390E-02 Hartree Energy of the elastic part : 6.4889019177892301E-05 Hartree >>>>>>>>> Etotal= -1.37070135430560E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.79576975E-06 sigma(3 2)= -1.34726959E-05 sigma(2 2)= 6.80869427E-06 sigma(3 1)= -3.96256565E-06 sigma(3 3)= -1.60797461E-05 sigma(2 1)= 6.34032811E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.6737E-01 GPa] - sigma(1 1)= -2.29359426E-01 sigma(3 2)= -3.96380331E-01 - sigma(2 2)= 2.00318668E-01 sigma(3 1)= -1.16582687E-01 - sigma(3 3)= -4.73082383E-01 sigma(2 1)= 1.86538862E-01 -------------------------------------------------------------------------------- --- Iteration: (32/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 8.0092095653783793E-02 Hartree Energy of the elastic part : 6.9806243490114372E-05 Hartree >>>>>>>>> Etotal= -1.37081251071415E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.41570193E-06 sigma(3 2)= -1.30713296E-05 sigma(2 2)= 1.03301315E-05 sigma(3 1)= -4.41138442E-06 sigma(3 3)= -1.39657542E-05 sigma(2 1)= 5.66067786E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.0838E-01 GPa] - sigma(1 1)= -2.18177447E-01 sigma(3 2)= -3.84571729E-01 - sigma(2 2)= 3.03922909E-01 sigma(3 1)= -1.29787389E-01 - sigma(3 3)= -4.10886605E-01 sigma(2 1)= 1.66542864E-01 -------------------------------------------------------------------------------- --- Iteration: (33/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 6.8166367419023141E-02 Hartree Energy of the elastic part : 7.5566134096451582E-05 Hartree >>>>>>>>> Etotal= -1.37093171039759E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.13744514E-06 sigma(3 2)= -1.24710205E-05 sigma(2 2)= 1.39030604E-05 sigma(3 1)= -4.86647278E-06 sigma(3 3)= -1.12305045E-05 sigma(2 1)= 4.87777824E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.3787E-02 GPa] - sigma(1 1)= -2.09990851E-01 sigma(3 2)= -3.66910029E-01 - sigma(2 2)= 4.09042090E-01 sigma(3 1)= -1.43176548E-01 - sigma(3 3)= -3.30412794E-01 sigma(2 1)= 1.43509166E-01 -------------------------------------------------------------------------------- --- Iteration: (34/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 5.6355476994935538E-02 Hartree Energy of the elastic part : 8.2579647548193625E-05 Hartree >>>>>>>>> Etotal= -1.37104974916670E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.00693406E-06 sigma(3 2)= -1.16911169E-05 sigma(2 2)= 1.71983092E-05 sigma(3 1)= -5.29709911E-06 sigma(3 3)= -7.86432951E-06 sigma(2 1)= 4.06153058E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.2821E-02 GPa] - sigma(1 1)= -2.06151083E-01 sigma(3 2)= -3.43964477E-01 - sigma(2 2)= 5.05991641E-01 sigma(3 1)= -1.55846010E-01 - sigma(3 3)= -2.31376523E-01 sigma(2 1)= 1.19494335E-01 -------------------------------------------------------------------------------- --- Iteration: (35/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 4.5507594641250398E-02 Hartree Energy of the elastic part : 9.1228086767368018E-05 Hartree >>>>>>>>> Etotal= -1.37115814150584E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.04225323E-06 sigma(3 2)= -1.07713288E-05 sigma(2 2)= 1.99328569E-05 sigma(3 1)= -5.66468936E-06 sigma(3 3)= -3.94121233E-06 sigma(2 1)= 3.27445570E-06 -Cartesian components of stress tensor (GPa) [Pressure= -8.7767E-02 GPa] - sigma(1 1)= -2.07190208E-01 sigma(3 2)= -3.16903380E-01 - sigma(2 2)= 5.86444798E-01 sigma(3 1)= -1.66660887E-01 - sigma(3 3)= -1.15954451E-01 sigma(2 1)= 9.63377965E-02 -------------------------------------------------------------------------------- --- Iteration: (36/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 3.5985641763484823E-02 Hartree Energy of the elastic part : 1.0169075506901038E-04 Hartree >>>>>>>>> Etotal= -1.37125325640793E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.20830154E-06 sigma(3 2)= -9.76859385E-06 sigma(2 2)= 2.20163417E-05 sigma(3 1)= -5.93210443E-06 sigma(3 3)= 3.67995382E-07 sigma(2 1)= 2.54484482E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.4883E-01 GPa] - sigma(1 1)= -2.12075518E-01 sigma(3 2)= -2.87401905E-01 - sigma(2 2)= 6.47743028E-01 sigma(3 1)= -1.74528508E-01 - sigma(3 3)= 1.08267961E-02 sigma(2 1)= 7.48719069E-02 -------------------------------------------------------------------------------- --- Iteration: (37/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 2.7390079144794771E-02 Hartree Energy of the elastic part : 1.1378875916491670E-04 Hartree >>>>>>>>> Etotal= -1.37133909105408E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.41341817E-06 sigma(3 2)= -8.74388562E-06 sigma(2 2)= 2.36388630E-05 sigma(3 1)= -6.07621348E-06 sigma(3 3)= 4.82966305E-06 sigma(2 1)= 1.85192377E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.0649E-01 GPa] - sigma(1 1)= -2.18110256E-01 sigma(3 2)= -2.57253953E-01 - sigma(2 2)= 6.95479244E-01 sigma(3 1)= -1.78768342E-01 - sigma(3 3)= 1.42093569E-01 sigma(2 1)= 5.44854693E-02 -------------------------------------------------------------------------------- --- Iteration: (38/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 1.8724084278676674E-02 Hartree Energy of the elastic part : 1.2699417535570469E-04 Hartree >>>>>>>>> Etotal= -1.37142561894858E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.54110825E-06 sigma(3 2)= -7.74668059E-06 sigma(2 2)= 2.51980346E-05 sigma(3 1)= -6.09500752E-06 sigma(3 3)= 9.21876472E-06 sigma(2 1)= 1.14139058E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.6357E-01 GPa] - sigma(1 1)= -2.21867027E-01 sigma(3 2)= -2.27915173E-01 - sigma(2 2)= 7.41351649E-01 sigma(3 1)= -1.79321282E-01 - sigma(3 3)= 2.71225377E-01 sigma(2 1)= 3.35808647E-02 -------------------------------------------------------------------------------- --- Iteration: (39/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 8.9012090460035900E-03 Hartree Energy of the elastic part : 1.4062749563730769E-04 Hartree >>>>>>>>> Etotal= -1.37152371136770E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.49590422E-06 sigma(3 2)= -6.80760044E-06 sigma(2 2)= 2.71108728E-05 sigma(3 1)= -6.00409652E-06 sigma(3 3)= 1.33798077E-05 sigma(2 1)= 3.60579257E-07 -Cartesian components of stress tensor (GPa) [Pressure= -3.2358E-01 GPa] - sigma(1 1)= -2.20537079E-01 sigma(3 2)= -2.00286486E-01 - sigma(2 2)= 7.97629283E-01 sigma(3 1)= -1.76646589E-01 - sigma(3 3)= 3.93647466E-01 sigma(2 1)= 1.06086062E-02 -------------------------------------------------------------------------------- --- Iteration: (40/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -2.8195495456713217E-03 Hartree Energy of the elastic part : 1.5408918423499073E-04 Hartree >>>>>>>>> Etotal= -1.37164078433673E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.23013266E-06 sigma(3 2)= -5.94107610E-06 sigma(2 2)= 2.96599951E-05 sigma(3 1)= -5.82705507E-06 sigma(3 3)= 1.72430693E-05 sigma(2 1)= -5.15352392E-07 -Cartesian components of stress tensor (GPa) [Pressure= -3.8907E-01 GPa] - sigma(1 1)= -2.12717811E-01 sigma(3 2)= -1.74792464E-01 - sigma(2 2)= 8.72627035E-01 sigma(3 1)= -1.71437850E-01 - sigma(3 3)= 5.07308528E-01 sigma(2 1)= -1.51621883E-02 -------------------------------------------------------------------------------- --- Iteration: (41/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -1.6702950525356437E-02 Hartree Energy of the elastic part : 1.6698075318966524E-04 Hartree >>>>>>>>> Etotal= -1.37177948943084E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.74269217E-06 sigma(3 2)= -5.15214607E-06 sigma(2 2)= 3.29513162E-05 sigma(3 1)= -5.58712402E-06 sigma(3 3)= 2.08048835E-05 sigma(2 1)= -1.47876487E-06 -Cartesian components of stress tensor (GPa) [Pressure= -4.6106E-01 GPa] - sigma(1 1)= -1.98376819E-01 sigma(3 2)= -1.51581345E-01 - sigma(2 2)= 9.69461031E-01 sigma(3 1)= -1.64378836E-01 - sigma(3 3)= 6.12100702E-01 sigma(2 1)= -4.35067572E-02 -------------------------------------------------------------------------------- --- Iteration: (42/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -3.2630096055400321E-02 Hartree Energy of the elastic part : 1.7910475728282686E-04 Hartree >>>>>>>>> Etotal= -1.37193863964610E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.06339256E-06 sigma(3 2)= -4.44221724E-06 sigma(2 2)= 3.69502719E-05 sigma(3 1)= -5.30331841E-06 sigma(3 3)= 2.40983893E-05 sigma(2 1)= -2.49837074E-06 -Cartesian components of stress tensor (GPa) [Pressure= -5.3924E-01 GPa] - sigma(1 1)= -1.78391138E-01 sigma(3 2)= -1.30694521E-01 - sigma(2 2)= 1.08711435E+00 sigma(3 1)= -1.56028988E-01 - sigma(3 3)= 7.08998971E-01 sigma(2 1)= -7.35045924E-02 -------------------------------------------------------------------------------- --- Iteration: (43/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -5.0251979127268115E-02 Hartree Energy of the elastic part : 1.9040711106620468E-04 Hartree >>>>>>>>> Etotal= -1.37211474545328E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.23690679E-06 sigma(3 2)= -3.81240015E-06 sigma(2 2)= 4.15379878E-05 sigma(3 1)= -4.98989489E-06 sigma(3 3)= 2.71709639E-05 sigma(2 1)= -3.53030461E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.2247E-01 GPa] - sigma(1 1)= -1.54075091E-01 sigma(3 2)= -1.12164666E-01 - sigma(2 2)= 1.22208959E+00 sigma(3 1)= -1.46807751E-01 - sigma(3 3)= 7.99397221E-01 sigma(2 1)= -1.03865130E-01 -------------------------------------------------------------------------------- --- Iteration: (44/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -6.9114878138276978E-02 Hartree Energy of the elastic part : 2.0091482108355668E-04 Hartree >>>>>>>>> Etotal= -1.37230326936629E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.31182196E-06 sigma(3 2)= -3.26501715E-06 sigma(2 2)= 4.65563285E-05 sigma(3 1)= -4.65729123E-06 sigma(3 3)= 3.00714245E-05 sigma(2 1)= -4.52626510E-06 -Cartesian components of stress tensor (GPa) [Pressure= -7.0920E-01 GPa] - sigma(1 1)= -1.26858161E-01 sigma(3 2)= -9.60601050E-02 - sigma(2 2)= 1.36973424E+00 sigma(3 1)= -1.37022216E-01 - sigma(3 3)= 8.84731704E-01 sigma(2 1)= -1.33167294E-01 -------------------------------------------------------------------------------- --- Iteration: (45/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -8.8740448303215383E-02 Hartree Energy of the elastic part : 2.1069027058523857E-04 Hartree >>>>>>>>> Etotal= -1.37249942731345E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.33456141E-06 sigma(3 2)= -2.80410569E-06 sigma(2 2)= 5.18363180E-05 sigma(3 1)= -4.31335209E-06 sigma(3 3)= 3.28444023E-05 sigma(2 1)= -5.43837243E-06 -Cartesian components of stress tensor (GPa) [Pressure= -7.9776E-01 GPa] - sigma(1 1)= -9.81061672E-02 sigma(3 2)= -8.24996237E-02 - sigma(2 2)= 1.52507687E+00 sigma(3 1)= -1.26903178E-01 - sigma(3 3)= 9.66315514E-01 sigma(2 1)= -1.60002414E-01 -------------------------------------------------------------------------------- --- Iteration: (46/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -1.0867259151870474E-01 Hartree Energy of the elastic part : 2.1980352267539778E-04 Hartree >>>>>>>>> Etotal= -1.37269865761308E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.34633693E-06 sigma(3 2)= -2.43542286E-06 sigma(2 2)= 5.72145118E-05 sigma(3 1)= -3.96437146E-06 sigma(3 3)= 3.55287468E-05 sigma(2 1)= -6.22198677E-06 -Cartesian components of stress tensor (GPa) [Pressure= -8.8652E-01 GPa] - sigma(1 1)= -6.90316042E-02 sigma(3 2)= -7.16526022E-02 - sigma(2 2)= 1.68330877E+00 sigma(3 1)= -1.16635815E-01 - sigma(3 3)= 1.04529164E+00 sigma(2 1)= -1.83057140E-01 -------------------------------------------------------------------------------- --- Iteration: (47/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -1.2850671513190537E-01 Hartree Energy of the elastic part : 2.2831766312448018E-04 Hartree >>>>>>>>> Etotal= -1.37289691370781E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38154780E-06 sigma(3 2)= -2.16617352E-06 sigma(2 2)= 6.25429790E-05 sigma(3 1)= -3.61585055E-06 sigma(3 3)= 3.81578263E-05 sigma(2 1)= -6.83770053E-06 -Cartesian components of stress tensor (GPa) [Pressure= -9.7402E-01 GPa] - sigma(1 1)= -4.06465326E-02 sigma(3 2)= -6.37310145E-02 - sigma(2 2)= 1.84007766E+00 sigma(3 1)= -1.06381978E-01 - sigma(3 3)= 1.12264182E+00 sigma(2 1)= -2.01172061E-01 -------------------------------------------------------------------------------- --- Iteration: (48/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -1.4791247831569504E-01 Hartree Energy of the elastic part : 2.3628202315043967E-04 Hartree >>>>>>>>> Etotal= -1.37309089169605E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.66674156E-07 sigma(3 2)= -2.00452341E-06 sigma(2 2)= 6.76968998E-05 sigma(3 1)= -3.27299692E-06 sigma(3 3)= 4.07605594E-05 sigma(2 1)= -7.25328454E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.0591E+00 GPa] - sigma(1 1)= -1.37300254E-02 sigma(3 2)= -5.89751048E-02 - sigma(2 2)= 1.99171122E+00 sigma(3 1)= -9.62948777E-02 - sigma(3 3)= 1.19921686E+00 sigma(2 1)= -2.13398963E-01 -------------------------------------------------------------------------------- --- Iteration: (49/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -1.6665596174551475E-01 Hartree Energy of the elastic part : 2.4372964453636149E-04 Hartree >>>>>>>>> Etotal= -1.37327825205413E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.80767276E-07 sigma(3 2)= -1.95888590E-06 sigma(2 2)= 7.25819614E-05 sigma(3 1)= -2.94100989E-06 sigma(3 3)= 4.33626146E-05 sigma(2 1)= -7.44596444E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.1408E+00 GPa] - sigma(1 1)= 1.12025581E-02 sigma(3 2)= -5.76324032E-02 - sigma(2 2)= 2.13543467E+00 sigma(3 1)= -8.65274837E-02 - sigma(3 3)= 1.27577195E+00 sigma(2 1)= -2.19067800E-01 -------------------------------------------------------------------------------- --- Iteration: (50/50) 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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -1.8462296742308265E-01 Hartree Energy of the elastic part : 2.5067682223243429E-04 Hartree >>>>>>>>> Etotal= -1.37345785263913E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.15327437E-06 sigma(3 2)= -2.03695029E-06 sigma(2 2)= 7.71422814E-05 sigma(3 1)= -2.62518435E-06 sigma(3 3)= 4.59875157E-05 sigma(2 1)= -7.40508277E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.2188E+00 GPa] - sigma(1 1)= 3.39304978E-02 sigma(3 2)= -5.99291365E-02 - sigma(2 2)= 2.26960389E+00 sigma(3 1)= -7.72355770E-02 - sigma(3 3)= 1.35299920E+00 sigma(2 1)= -2.17865020E-01 -------------------------------------------------------------------------------- ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.4 wall= 0.4 ================================================================================ +Total cpu time 0.399 and wall time 0.401 sec multibinit : the run completed succesfully.