****************************************************************************************** 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/t38_model.xml to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 strcpli -1 Molecular Dynamics : dynamics 13 dyn_chks 0 temp 50.0 ntime 50 ncell 2 2 2 dtion 40 restartxf -3 optcell 2 bmass 0.0 nnos 0 qmass Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 1 dipdip_range 2 2 2 ifcana 0 ifcout 2000000 natifc 5 atifc 1 2 3 4 5 Description of grid 1 : brav 1 ngqpt 2 2 2 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 1 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00 ================================================================================ -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t38_model.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t38_model.xml with Fortran Bound for ifc SR: x=[ -1 1], y=[ -1 1] and z=[ -1 1] ================================================================================ Generation of new ifc dipdip is set to one, the dipole-dipole interation is recompute. Bound for ifc (LR): x=[ 0 1], y=[ 0 1] and z=[ 0 1] Computation of new dipole-dipole interaction. Impose acoustic sum rule on total ifc ================================================================================ ================================================================================ There is no file for the coefficients from polynomial fitting ================================================================================ -------------------------------------------------------------------------------- -Monte Carlo / Molecular Dynamics The size of the supercell for the fit is 2 2 2 --- !WARNING The ordering of the atoms in the _HIST.nc file is different, of the one built by multibinit. The _HIST.nc file will be mapped, to the ordering of multibinit. --- === [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics with effective potential ================================================================================ --- Iteration: ( 1/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- The size of the supercell for the fit is 2 2 2 Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.0350454206035740E-01 Hartree Energy of the elastic part : 7.4572226406518748E-03 Hartree >>>>>>>>> Etotal= -1.18392924429814E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.14543543E-04 sigma(3 2)= 7.89530089E-21 sigma(2 2)= -1.42127363E-04 sigma(3 1)= -1.81896532E-05 sigma(3 3)= -1.15091708E-04 sigma(2 1)= 6.58056138E-20 -Cartesian components of stress tensor (GPa) [Pressure= 3.6459E+00 GPa] - sigma(1 1)= -3.36998680E+00 sigma(3 2)= 2.32287733E-16 - sigma(2 2)= -4.18153068E+00 sigma(3 1)= -5.35157982E-01 - sigma(3 3)= -3.38611438E+00 sigma(2 1)= 1.93606768E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.0354572054314893E-01 Hartree Energy of the elastic part : 7.4474307399889222E-03 Hartree >>>>>>>>> Etotal= -1.18392929526852E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.14418152E-04 sigma(3 2)= -5.08620202E-08 sigma(2 2)= -1.41958993E-04 sigma(3 1)= -1.80785556E-05 sigma(3 3)= -1.14975523E-04 sigma(2 1)= 7.79555704E-08 -Cartesian components of stress tensor (GPa) [Pressure= 3.6419E+00 GPa] - sigma(1 1)= -3.36629769E+00 sigma(3 2)= -1.49641205E-03 - sigma(2 2)= -4.17657706E+00 sigma(3 1)= -5.31889381E-01 - sigma(3 3)= -3.38269611E+00 sigma(2 1)= 2.29353168E-03 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.0410582814089093E-01 Hartree Energy of the elastic part : 7.4181118143438213E-03 Hartree >>>>>>>>> Etotal= -1.18392988469505E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.13934500E-04 sigma(3 2)= -9.92806253E-08 sigma(2 2)= -1.41396432E-04 sigma(3 1)= -1.78753682E-05 sigma(3 3)= -1.14503936E-04 sigma(2 1)= 1.57927115E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.6270E+00 GPa] - sigma(1 1)= -3.35206815E+00 sigma(3 2)= -2.92093635E-03 - sigma(2 2)= -4.16002595E+00 sigma(3 1)= -5.25911400E-01 - sigma(3 3)= -3.36882153E+00 sigma(2 1)= 4.64637536E-03 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.0519356076583187E-01 Hartree Energy of the elastic part : 7.3694331377225425E-03 Hartree >>>>>>>>> Etotal= -1.18393102110635E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.13090908E-04 sigma(3 2)= -1.46474750E-07 sigma(2 2)= -1.40438464E-04 sigma(3 1)= -1.75811251E-05 sigma(3 3)= -1.13675908E-04 sigma(2 1)= 2.40825435E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.6012E+00 GPa] - sigma(1 1)= -3.32724881E+00 sigma(3 2)= -4.30943520E-03 - sigma(2 2)= -4.13184156E+00 sigma(3 1)= -5.17254471E-01 - sigma(3 3)= -3.34446011E+00 sigma(2 1)= 7.08532771E-03 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.0682400403597387E-01 Hartree Energy of the elastic part : 7.3017050869207557E-03 Hartree >>>>>>>>> Etotal= -1.18393271927767E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11885540E-04 sigma(3 2)= -1.93758734E-07 sigma(2 2)= -1.39083145E-04 sigma(3 1)= -1.71968199E-05 sigma(3 3)= -1.12489632E-04 sigma(2 1)= 3.27347667E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.5644E+00 GPa] - sigma(1 1)= -3.29178569E+00 sigma(3 2)= -5.70057780E-03 - sigma(2 2)= -4.09196671E+00 sigma(3 1)= -5.05947825E-01 - sigma(3 3)= -3.30955869E+00 sigma(2 1)= 9.63089926E-03 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.0901657406285892E-01 Hartree Energy of the elastic part : 7.2154394471696916E-03 Hartree >>>>>>>>> Etotal= -1.18393499811334E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.10317576E-04 sigma(3 2)= -2.42478827E-07 sigma(2 2)= -1.37329204E-04 sigma(3 1)= -1.67237038E-05 sigma(3 3)= -1.10943756E-04 sigma(2 1)= 4.17924673E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.5167E+00 GPa] - sigma(1 1)= -3.24565460E+00 sigma(3 2)= -7.13397219E-03 - sigma(2 2)= -4.04036399E+00 sigma(3 1)= -4.92028271E-01 - sigma(3 3)= -3.26407743E+00 sigma(2 1)= 1.22957663E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.1179183677657587E-01 Hartree Energy of the elastic part : 7.1114291278362102E-03 Hartree >>>>>>>>> Etotal= -1.18393787738637E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08388920E-04 sigma(3 2)= -2.93935153E-07 sigma(2 2)= -1.35178065E-04 sigma(3 1)= -1.61636972E-05 sigma(3 3)= -1.09039185E-04 sigma(2 1)= 5.12668374E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.4580E+00 GPa] - sigma(1 1)= -3.18891157E+00 sigma(3 2)= -8.64786931E-03 - sigma(2 2)= -3.97707532E+00 sigma(3 1)= -4.75552311E-01 - sigma(3 3)= -3.20804305E+00 sigma(2 1)= 1.50832218E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.1516716868432001E-01 Hartree Energy of the elastic part : 6.9908405230555094E-03 Hartree >>>>>>>>> Etotal= -1.18394137330688E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.06106401E-04 sigma(3 2)= -3.49285522E-07 sigma(2 2)= -1.32636424E-04 sigma(3 1)= -1.55198942E-05 sigma(3 3)= -1.06781426E-04 sigma(2 1)= 6.11322905E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.3886E+00 GPa] - sigma(1 1)= -3.12175757E+00 sigma(3 2)= -1.02763331E-02 - sigma(2 2)= -3.90229766E+00 sigma(3 1)= -4.56610974E-01 - sigma(3 3)= -3.14161749E+00 sigma(2 1)= 1.79857378E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.1915140825822632E-01 Hartree Energy of the elastic part : 6.8553032785224309E-03 Hartree >>>>>>>>> Etotal= -1.18394549308370E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.03484268E-04 sigma(3 2)= -4.09432122E-07 sigma(2 2)= -1.29719156E-04 sigma(3 1)= -1.47971108E-05 sigma(3 3)= -1.04183252E-04 sigma(2 1)= 7.13228083E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.3088E+00 GPa] - sigma(1 1)= -3.04461176E+00 sigma(3 2)= -1.20459069E-02 - sigma(2 2)= -3.81646869E+00 sigma(3 1)= -4.35345958E-01 - sigma(3 3)= -3.06517658E+00 sigma(2 1)= 2.09838911E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.2373897956176680E-01 Hartree Energy of the elastic part : 6.7069749763386420E-03 Hartree >>>>>>>>> Etotal= -1.18395022898331E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.00546617E-04 sigma(3 2)= -4.74899874E-07 sigma(2 2)= -1.26452162E-04 sigma(3 1)= -1.40023914E-05 sigma(3 3)= -1.01267345E-04 sigma(2 1)= 8.17308050E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.2193E+00 GPa] - sigma(1 1)= -2.95818312E+00 sigma(3 2)= -1.39720343E-02 - sigma(2 2)= -3.72035042E+00 sigma(3 1)= -4.11964509E-01 - sigma(3 3)= -2.97938766E+00 sigma(2 1)= 2.40460290E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.2890440354240024E-01 Hartree Energy of the elastic part : 6.5485533220887016E-03 Hartree >>>>>>>>> Etotal= -1.18395555282894E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.73292187E-05 sigma(3 2)= -5.45725229E-07 sigma(2 2)= -1.22874508E-04 sigma(3 1)= -1.31453452E-05 sigma(3 3)= -9.80683369E-05 sigma(2 1)= 9.22099950E-07 -Cartesian components of stress tensor (GPa) [Pressure= 3.1213E+00 GPa] - sigma(1 1)= -2.86352400E+00 sigma(3 2)= -1.60557879E-02 - sigma(2 2)= -3.61509224E+00 sigma(3 1)= -3.86749343E-01 - sigma(3 3)= -2.88526960E+00 sigma(2 1)= 2.71291126E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.3459849592003512E-01 Hartree Energy of the elastic part : 6.3832104500910654E-03 Hartree >>>>>>>>> Etotal= -1.18396141226419E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.38800733E-05 sigma(3 2)= -6.21382877E-07 sigma(2 2)= -1.19039127E-04 sigma(3 1)= -1.22381714E-05 sigma(3 3)= -9.46335458E-05 sigma(2 1)= 1.02583446E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.0162E+00 GPa] - sigma(1 1)= -2.76204665E+00 sigma(3 2)= -1.82817123E-02 - sigma(2 2)= -3.50225145E+00 sigma(3 1)= -3.60059373E-01 - sigma(3 3)= -2.78421457E+00 sigma(2 1)= 3.01810866E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.4074763392906556E-01 Hartree Energy of the elastic part : 6.2144369931692606E-03 Hartree >>>>>>>>> Etotal= -1.18396773017566E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.02581468E-05 sigma(3 2)= -7.00779888E-07 sigma(2 2)= -1.15011420E-04 sigma(3 1)= -1.12952566E-05 sigma(3 3)= -9.10218213E-05 sigma(2 1)= 1.12657004E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.9057E+00 GPa] - sigma(1 1)= -2.65548591E+00 sigma(3 2)= -2.06176527E-02 - sigma(2 2)= -3.38375222E+00 sigma(3 1)= -3.32317868E-01 - sigma(3 3)= -2.67795399E+00 sigma(2 1)= 3.31448293E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.4725702377522038E-01 Hartree Energy of the elastic part : 6.0458072837351199E-03 Hartree >>>>>>>>> Etotal= -1.18397440819521E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.65300652E-05 sigma(3 2)= -7.82336743E-07 sigma(2 2)= -1.10865533E-04 sigma(3 1)= -1.03323216E-05 sigma(3 3)= -8.73002398E-05 sigma(2 1)= 1.22236737E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.7920E+00 GPa] - sigma(1 1)= -2.54580198E+00 sigma(3 2)= -2.30171378E-02 - sigma(2 2)= -3.26177604E+00 sigma(3 1)= -3.03987346E-01 - sigma(3 3)= -2.56846130E+00 sigma(2 1)= 3.59632835E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.5401790003520569E-01 Hartree Energy of the elastic part : 5.8807040031963161E-03 Hartree >>>>>>>>> Etotal= -1.18398133417475E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.27651436E-05 sigma(3 2)= -8.64152539E-07 sigma(2 2)= -1.06678731E-04 sigma(3 1)= -9.36522561E-06 sigma(3 3)= -8.35390224E-05 sigma(2 1)= 1.31147467E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.6771E+00 GPa] - sigma(1 1)= -2.43503419E+00 sigma(3 2)= -2.54242412E-02 - sigma(2 2)= -3.13859610E+00 sigma(3 1)= -2.75534404E-01 - sigma(3 3)= -2.45780248E+00 sigma(2 1)= 3.85849105E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.6091737301930573E-01 Hartree Energy of the elastic part : 5.7220581470470650E-03 Hartree >>>>>>>>> Etotal= -1.18398839229359E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.90296774E-05 sigma(3 2)= -9.44224920E-07 sigma(2 2)= -1.02524926E-04 sigma(3 1)= -8.40865941E-06 sigma(3 3)= -7.98056318E-05 sigma(2 1)= 1.39248740E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.5632E+00 GPa] - sigma(1 1)= -2.32513299E+00 sigma(3 2)= -2.77800516E-02 - sigma(2 2)= -3.01638696E+00 sigma(3 1)= -2.47391259E-01 - sigma(3 3)= -2.34796236E+00 sigma(2 1)= 4.09683868E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.6784877924676276E-01 Hartree Energy of the elastic part : 5.5721581034416639E-03 Hartree >>>>>>>>> Etotal= -1.18399547359986E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.53816990E-05 sigma(3 2)= -1.02067695E-06 sigma(2 2)= -9.84687429E-05 sigma(3 1)= -7.47500456E-06 sigma(3 3)= -7.61593071E-05 sigma(2 1)= 1.46445096E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.4518E+00 GPa] - sigma(1 1)= -2.21780578E+00 sigma(3 2)= -3.00293477E-02 - sigma(2 2)= -2.89704995E+00 sigma(3 1)= -2.19922190E-01 - sigma(3 3)= -2.24068380E+00 sigma(2 1)= 4.30856274E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.7472032370588906E-01 Hartree Energy of the elastic part : 5.4325599496702548E-03 Hartree >>>>>>>>> Etotal= -1.18400248474248E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.18672362E-05 sigma(3 2)= -1.09194278E-06 sigma(2 2)= -9.45612947E-05 sigma(3 1)= -6.57358263E-06 sigma(3 3)= -7.26471295E-05 sigma(2 1)= 1.52689225E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.3446E+00 GPa] - sigma(1 1)= -2.11440673E+00 sigma(3 2)= -3.21260604E-02 - sigma(2 2)= -2.78208887E+00 sigma(3 1)= -1.93401445E-01 - sigma(3 3)= -2.13735198E+00 sigma(2 1)= 4.49227135E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.8146052745686434E-01 Hartree Energy of the elastic part : 5.3041005790965918E-03 Hartree >>>>>>>>> Etotal= -1.18400935340560E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.85185917E-05 sigma(3 2)= -1.15688093E-06 sigma(2 2)= -9.08382592E-05 sigma(3 1)= -5.71038928E-06 sigma(3 3)= -6.93021780E-05 sigma(2 1)= 1.57978578E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.2425E+00 GPa] - sigma(1 1)= -2.01588623E+00 sigma(3 2)= -3.40366064E-02 - sigma(2 2)= -2.67255340E+00 sigma(3 1)= -1.68005425E-01 - sigma(3 3)= -2.03894013E+00 sigma(2 1)= 4.64788946E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.8802008873204094E-01 Hartree Energy of the elastic part : 5.1869900287820365E-03 Hartree >>>>>>>>> Etotal= -1.18401603007742E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.53545669E-05 sigma(3 2)= -1.21480865E-06 sigma(2 2)= -8.73201572E-05 sigma(3 1)= -4.88827088E-06 sigma(3 3)= -6.61437094E-05 sigma(2 1)= 1.62347435E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.1460E+00 GPa] - sigma(1 1)= -1.92279742E+00 sigma(3 2)= -3.57408985E-02 - sigma(2 2)= -2.56904729E+00 sigma(3 1)= -1.43817871E-01 - sigma(3 3)= -1.94601479E+00 sigma(2 1)= 4.77642565E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -2.9437071209692839E-01 Hartree Energy of the elastic part : 5.0809478078692799E-03 Hartree >>>>>>>>> Etotal= -1.18402248674301E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.23821271E-05 sigma(3 2)= -1.26547125E-06 sigma(2 2)= -8.40142573E-05 sigma(3 1)= -4.10740966E-06 sigma(3 3)= -6.31788442E-05 sigma(2 1)= 1.65856940E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.0553E+00 GPa] - sigma(1 1)= -1.83534524E+00 sigma(3 2)= -3.72314432E-02 - sigma(2 2)= -2.47178437E+00 sigma(3 1)= -1.20844144E-01 - sigma(3 3)= -1.85878546E+00 sigma(2 1)= 4.87967883E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.0050195689744125E-01 Hartree Energy of the elastic part : 4.9853499149781601E-03 Hartree >>>>>>>>> Etotal= -1.18402871358570E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.95988476E-05 sigma(3 2)= -1.30897037E-06 sigma(2 2)= -8.09173535E-05 sigma(3 1)= -3.36595745E-06 sigma(3 3)= -6.04050739E-05 sigma(2 1)= 1.68585197E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.9704E+00 GPa] - sigma(1 1)= -1.75345834E+00 sigma(3 2)= -3.85112313E-02 - sigma(2 2)= -2.38067033E+00 sigma(3 1)= -9.90298704E-02 - sigma(3 3)= -1.77717833E+00 sigma(2 1)= 4.95994691E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.0641719774062159E-01 Hartree Energy of the elastic part : 4.8993629256322722E-03 Hartree >>>>>>>>> Etotal= -1.18403471481353E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.69955513E-05 sigma(3 2)= -1.34567530E-06 sigma(2 2)= -7.80187473E-05 sigma(3 1)= -2.66068272E-06 sigma(3 3)= -5.78129758E-05 sigma(2 1)= 1.70618785E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.8911E+00 GPa] - sigma(1 1)= -1.67686673E+00 sigma(3 2)= -3.95911275E-02 - sigma(2 2)= -2.29539041E+00 sigma(3 1)= -7.82799751E-02 - sigma(3 3)= -1.70091619E+00 sigma(2 1)= 5.01977711E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.1212954846722951E-01 Hartree Energy of the elastic part : 4.8220528334358423E-03 Hartree >>>>>>>>> Etotal= -1.18404050447435E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.45587327E-05 sigma(3 2)= -1.37613537E-06 sigma(2 2)= -7.53029767E-05 sigma(3 1)= -1.98754276E-06 sigma(3 3)= -5.53887079E-05 sigma(2 1)= 1.72046249E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.8168E+00 GPa] - sigma(1 1)= -1.60517306E+00 sigma(3 2)= -4.04872935E-02 - sigma(2 2)= -2.21548969E+00 sigma(3 1)= -5.84755170E-02 - sigma(3 3)= -1.62959177E+00 sigma(2 1)= 5.06177455E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.1765827095919935E-01 Hartree Energy of the elastic part : 4.7524653837494567E-03 Hartree >>>>>>>>> Etotal= -1.18404610278430E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.22725538E-05 sigma(3 2)= -1.40100410E-06 sigma(2 2)= -7.27520560E-05 sigma(3 1)= -1.34213932E-06 sigma(3 3)= -5.31160646E-05 sigma(2 1)= 1.72953594E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.7470E+00 GPa] - sigma(1 1)= -1.53791137E+00 sigma(3 2)= -4.12189567E-02 - sigma(2 2)= -2.14043902E+00 sigma(3 1)= -3.94870954E-02 - sigma(3 3)= -1.56272831E+00 sigma(2 1)= 5.08846957E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.2302589926167419E-01 Hartree Energy of the elastic part : 4.6896802289849941E-03 Hartree >>>>>>>>> Etotal= -1.18405153319775E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.01203542E-05 sigma(3 2)= -1.42097950E-06 sigma(2 2)= -7.03471595E-05 sigma(3 1)= -7.20050904E-07 sigma(3 3)= -5.09780280E-05 sigma(2 1)= 1.73421473E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.6814E+00 GPa] - sigma(1 1)= -1.47459148E+00 sigma(3 2)= -4.18066531E-02 - sigma(2 2)= -2.06968454E+00 sigma(3 1)= -2.11846254E-02 - sigma(3 3)= -1.49982511E+00 sigma(2 1)= 5.10223504E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.2825610855411241E-01 Hartree Energy of the elastic part : 4.6328437891384137E-03 Hartree >>>>>>>>> Etotal= -1.18405682024348E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.80857050E-05 sigma(3 2)= -1.43676056E-06 sigma(2 2)= -6.80697927E-05 sigma(3 1)= -1.17054646E-07 sigma(3 3)= -4.89578481E-05 sigma(2 1)= 1.73523677E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.6193E+00 GPa] - sigma(1 1)= -1.41473005E+00 sigma(3 2)= -4.22709479E-02 - sigma(2 2)= -2.00268211E+00 sigma(3 1)= -3.44386602E-03 - sigma(3 3)= -1.44038938E+00 sigma(2 1)= 5.10524197E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.3337224665364751E-01 Hartree Energy of the elastic part : 4.5811862281040644E-03 Hartree >>>>>>>>> Etotal= -1.18406198803915E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.61530852E-05 sigma(3 2)= -1.44901790E-06 sigma(2 2)= -6.59025354E-05 sigma(3 1)= 4.70740560E-07 sigma(3 3)= -4.70397324E-05 sigma(2 1)= 1.73326539E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.5602E+00 GPa] - sigma(1 1)= -1.35787042E+00 sigma(3 2)= -4.26315712E-02 - sigma(2 2)= -1.93891920E+00 sigma(3 1)= 1.38496631E-02 - sigma(3 3)= -1.38395648E+00 sigma(2 1)= 5.09944197E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.3839640018302014E-01 Hartree Energy of the elastic part : 4.5340274050721108E-03 Hartree >>>>>>>>> Etotal= -1.18406705935150E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.43082680E-05 sigma(3 2)= -1.45837565E-06 sigma(2 2)= -6.38294621E-05 sigma(3 1)= 1.04682688E-06 sigma(3 3)= -4.52092368E-05 sigma(2 1)= 1.72888931E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.5039E+00 GPa] - sigma(1 1)= -1.30359403E+00 sigma(3 2)= -4.29068857E-02 - sigma(2 2)= -1.87792729E+00 sigma(3 1)= 3.07987050E-02 - sigma(3 3)= -1.33010144E+00 sigma(2 1)= 5.08656712E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.4334886265401632E-01 Hartree Energy of the elastic part : 4.4907756939590289E-03 Hartree >>>>>>>>> Etotal= -1.18407205506568E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.25384997E-05 sigma(3 2)= -1.46540167E-06 sigma(2 2)= -6.18363296E-05 sigma(3 1)= 1.61427614E-06 sigma(3 3)= -4.34534416E-05 sigma(2 1)= 1.72262616E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.4498E+00 GPa] - sigma(1 1)= -1.25152566E+00 sigma(3 2)= -4.31135985E-02 - sigma(2 2)= -1.81928732E+00 sigma(3 1)= 4.74936358E-02 - sigma(3 3)= -1.27844417E+00 sigma(2 1)= 5.06814029E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.4824788734485002E-01 Hartree Energy of the elastic part : 4.4509225596976974E-03 Hartree >>>>>>>>> Etotal= -1.18407699394350E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.08325367E-05 sigma(3 2)= -1.47060366E-06 sigma(2 2)= -5.99106085E-05 sigma(3 1)= 2.17574805E-06 sigma(3 3)= -4.17609843E-05 sigma(2 1)= 1.71492778E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.3975E+00 GPa] - sigma(1 1)= -1.20133450E+00 sigma(3 2)= -4.32666461E-02 - sigma(2 2)= -1.76263066E+00 sigma(3 1)= 6.40127069E-02 - sigma(3 3)= -1.22865037E+00 sigma(2 1)= 5.04549086E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.5310963091781467E-01 Hartree Energy of the elastic part : 4.4140349116523698E-03 Hartree >>>>>>>>> Etotal= -1.18408189257473E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.91805947E-05 sigma(3 2)= -1.47442906E-06 sigma(2 2)= -5.80414183E-05 sigma(3 1)= 2.73351613E-06 sigma(3 3)= -4.01220018E-05 sigma(2 1)= 1.70618634E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.3469E+00 GPa] - sigma(1 1)= -1.15273270E+00 sigma(3 2)= -4.33791932E-02 - sigma(2 2)= -1.70763719E+00 sigma(3 1)= 8.04228077E-02 - sigma(3 3)= -1.18042985E+00 sigma(2 1)= 5.01977266E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.5794821699654394E-01 Hartree Energy of the elastic part : 4.3797465740615816E-03 Hartree >>>>>>>>> Etotal= -1.18408676544914E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.75742455E-05 sigma(3 2)= -1.47726754E-06 sigma(2 2)= -5.62194054E-05 sigma(3 1)= 3.28950283E-06 sigma(3 3)= -3.85280196E-05 sigma(2 1)= 1.69674057E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.2977E+00 GPa] - sigma(1 1)= -1.10547228E+00 sigma(3 2)= -4.34627042E-02 - sigma(2 2)= -1.65403173E+00 sigma(3 1)= 9.67804983E-02 - sigma(3 3)= -1.13353328E+00 sigma(2 1)= 4.99198227E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.6277586908438231E-01 Hartree Energy of the elastic part : 4.3477497141341170E-03 Hartree >>>>>>>>> Etotal= -1.18409162509809E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.60062892E-05 sigma(3 2)= -1.47945477E-06 sigma(2 2)= -5.44365953E-05 sigma(3 1)= 3.84531819E-06 sigma(3 3)= -3.69718175E-05 sigma(2 1)= 1.68688167E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.2496E+00 GPa] - sigma(1 1)= -1.05934142E+00 sigma(3 2)= -4.35270548E-02 - sigma(2 2)= -1.60157966E+00 sigma(3 1)= 1.13133148E-01 - sigma(3 3)= -1.08774824E+00 sigma(2 1)= 4.96297638E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.6760307822533894E-01 Hartree Energy of the elastic part : 4.3177867194509074E-03 Hartree >>>>>>>>> Etotal= -1.18409648227023E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.44706162E-05 sigma(3 2)= -1.48127697E-06 sigma(2 2)= -5.26862351E-05 sigma(3 1)= 4.40229856E-06 sigma(3 3)= -3.54472853E-05 sigma(2 1)= 1.67685873E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.2024E+00 GPa] - sigma(1 1)= -1.01416037E+00 sigma(3 2)= -4.35806656E-02 - sigma(2 2)= -1.55008229E+00 sigma(3 1)= 1.29520074E-01 - sigma(3 3)= -1.04289496E+00 sigma(2 1)= 4.93348789E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.7243878281742476E-01 Hartree Energy of the elastic part : 4.2896427823815343E-03 Hartree >>>>>>>>> Etotal= -1.18410134611875E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.29620723E-05 sigma(3 2)= -1.48297563E-06 sigma(2 2)= -5.09626403E-05 sigma(3 1)= 4.96154327E-06 sigma(3 3)= -3.39492830E-05 sigma(2 1)= 1.66688369E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.1560E+00 GPa] - sigma(1 1)= -9.69777487E-01 sigma(3 2)= -4.36306421E-02 - sigma(2 2)= -1.49937239E+00 sigma(3 1)= 1.45973618E-01 - sigma(3 3)= -9.98822222E-01 sigma(2 1)= 4.90414031E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.7729054659691613E-01 Hartree Energy of the elastic part : 4.2631392986511533E-03 Hartree >>>>>>>>> Etotal= -1.18410622438602E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.14763316E-05 sigma(3 2)= -1.48475232E-06 sigma(2 2)= -4.92610511E-05 sigma(3 1)= 5.52394803E-06 sigma(3 3)= -3.24735087E-05 sigma(2 1)= 1.65713566E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.1103E+00 GPa] - sigma(1 1)= -9.26065493E-01 sigma(3 2)= -4.36829140E-02 - sigma(2 2)= -1.44930992E+00 sigma(3 1)= 1.62520135E-01 - sigma(3 3)= -9.55403450E-01 sigma(2 1)= 4.87546062E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.8216472675362856E-01 Hartree Energy of the elastic part : 4.2381280946688898E-03 Hartree >>>>>>>>> Etotal= -1.18411112357738E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.00097801E-05 sigma(3 2)= -1.48677311E-06 sigma(2 2)= -4.75775017E-05 sigma(3 1)= 6.09023488E-06 sigma(3 3)= -3.10163795E-05 sigma(2 1)= 1.64776482E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.0651E+00 GPa] - sigma(1 1)= -8.82918063E-01 sigma(3 2)= -4.37423678E-02 - sigma(2 2)= -1.39977819E+00 sigma(3 1)= 1.79180866E-01 - sigma(3 3)= -9.12533235E-01 sigma(2 1)= 4.84789066E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.8706662808983144E-01 Hartree Energy of the elastic part : 4.2144864448399591E-03 Hartree >>>>>>>>> Etotal= -1.18411604912036E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.85594121E-05 sigma(3 2)= -1.48917289E-06 sigma(2 2)= -4.59087037E-05 sigma(3 1)= 6.66097831E-06 sigma(3 3)= -2.95749248E-05 sigma(2 1)= 1.63889581E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.0204E+00 GPa] - sigma(1 1)= -8.40246772E-01 sigma(3 2)= -4.38129718E-02 - sigma(2 2)= -1.35068047E+00 sigma(3 1)= 1.95972715E-01 - sigma(3 3)= -8.70124182E-01 sigma(2 1)= 4.82179714E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.9200064166217652E-01 Hartree Energy of the elastic part : 4.1921128122256067E-03 Hartree >>>>>>>>> Etotal= -1.18412100550757E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.71227395E-05 sigma(3 2)= -1.49205920E-06 sigma(2 2)= -4.42519447E-05 sigma(3 1)= 7.23662806E-06 sigma(3 3)= -2.81466935E-05 sigma(2 1)= 1.63063076E-06 -Cartesian components of stress tensor (GPa) [Pressure= 9.7601E-01 GPa] - sigma(1 1)= -7.97978411E-01 sigma(3 2)= -4.38978898E-02 - sigma(2 2)= -1.30193694E+00 sigma(3 1)= 2.12908912E-01 - sigma(3 3)= -8.28104174E-01 sigma(2 1)= 4.79748053E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -3.9697036788249540E-01 Hartree Energy of the elastic part : 4.1709232341888593E-03 Hartree >>>>>>>>> Etotal= -1.18412599642337E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.56977118E-05 sigma(3 2)= -1.49551576E-06 sigma(2 2)= -4.26049988E-05 sigma(3 1)= 7.81752864E-06 sigma(3 3)= -2.67296728E-05 sigma(2 1)= 1.62305196E-06 -Cartesian components of stress tensor (GPa) [Pressure= 9.3198E-01 GPa] - sigma(1 1)= -7.56052657E-01 sigma(3 2)= -4.39995854E-02 - sigma(2 2)= -1.25348213E+00 sigma(3 1)= 2.29999595E-01 - sigma(3 3)= -7.86413992E-01 sigma(2 1)= 4.77518292E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.0197872492263304E-01 Hartree Energy of the elastic part : 4.1508482726807143E-03 Hartree >>>>>>>>> Etotal= -1.18413102485537E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.42826481E-05 sigma(3 2)= -1.49960573E-06 sigma(2 2)= -4.09660511E-05 sigma(3 1)= 8.40393614E-06 sigma(3 3)= -2.53222185E-05 sigma(2 1)= 1.61622423E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.8823E-01 GPa] - sigma(1 1)= -7.14420052E-01 sigma(3 2)= -4.41199164E-02 - sigma(2 2)= -1.20526263E+00 sigma(3 1)= 2.47252296E-01 - sigma(3 3)= -7.45005264E-01 sigma(2 1)= 4.75509505E-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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.0702804370302337E-01 Hartree Energy of the elastic part : 4.1318304524510146E-03 Hartree >>>>>>>>> Etotal= -1.18413609319197E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.28761777E-05 sigma(3 2)= -1.50437453E-06 sigma(2 2)= -3.93336311E-05 sigma(3 1)= 8.99603249E-06 sigma(3 3)= -2.39229957E-05 sigma(2 1)= 1.61019707E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.4470E-01 GPa] - sigma(1 1)= -6.73040272E-01 sigma(3 2)= -4.42602192E-02 - sigma(2 2)= -1.15723519E+00 sigma(3 1)= 2.64672369E-01 - sigma(3 3)= -7.03838714E-01 sigma(2 1)= 4.73736254E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.1212015090518833E-01 Hartree Energy of the elastic part : 4.1138221169305742E-03 Hartree >>>>>>>>> Etotal= -1.18414120330751E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.14771902E-05 sigma(3 2)= -1.50985243E-06 sigma(2 2)= -3.77065574E-05 sigma(3 1)= 9.59393771E-06 sigma(3 3)= -2.25309274E-05 sigma(2 1)= 1.60500658E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.0138E-01 GPa] - sigma(1 1)= -6.31880645E-01 sigma(3 2)= -4.44213848E-02 - sigma(2 2)= -1.10936503E+00 sigma(3 1)= 2.82263345E-01 - sigma(3 3)= -6.62882659E-01 sigma(2 1)= 4.72209158E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.1725644144552665E-01 Hartree Energy of the elastic part : 4.0967836392403582E-03 Hartree >>>>>>>>> Etotal= -1.18414635663653E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.00847920E-05 sigma(3 2)= -1.51605692E-06 sigma(2 2)= -3.60838893E-05 sigma(3 1)= 1.01977203E-05 sigma(3 3)= -2.11451516E-05 sigma(2 1)= 1.60067716E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.5822E-01 GPa] - sigma(1 1)= -5.90914883E-01 sigma(3 2)= -4.46039269E-02 - sigma(2 2)= -1.06162450E+00 sigma(3 1)= 3.00027239E-01 - sigma(3 3)= -6.22111735E-01 sigma(2 1)= 4.70935399E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.2243794175416621E-01 Hartree Energy of the elastic part : 4.0806819336560631E-03 Hartree >>>>>>>>> Etotal= -1.18415155423854E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.86982700E-05 sigma(3 2)= -1.52299466E-06 sigma(2 2)= -3.44648861E-05 sigma(3 1)= 1.08074061E-05 sigma(3 3)= -1.97649843E-05 sigma(2 1)= 1.59722312E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.1521E-01 GPa] - sigma(1 1)= -5.50122004E-01 sigma(3 2)= -4.48080424E-02 - sigma(2 2)= -1.01399179E+00 sigma(3 1)= 3.17964812E-01 - sigma(3 3)= -5.81505817E-01 sigma(2 1)= 4.69919186E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.2766536506536151E-01 Hartree Energy of the elastic part : 4.0654892204016104E-03 Hartree >>>>>>>>> Etotal= -1.18415679685456E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.73170603E-05 sigma(3 2)= -1.53066341E-06 sigma(2 2)= -3.28489728E-05 sigma(3 1)= 1.14229860E-05 sigma(3 3)= -1.83898881E-05 sigma(2 1)= 1.59465008E-06 -Cartesian components of stress tensor (GPa) [Pressure= 6.7233E-01 GPa] - sigma(1 1)= -5.09485417E-01 sigma(3 2)= -4.50336646E-02 - sigma(2 2)= -9.66449983E-01 sigma(3 1)= 3.36075794E-01 - sigma(3 3)= -5.41049096E-01 sigma(2 1)= 4.69162171E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.3293915977463626E-01 Hartree Energy of the elastic part : 4.0511820034819911E-03 Hartree >>>>>>>>> Etotal= -1.18416208495649E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.59407215E-05 sigma(3 2)= -1.53905357E-06 sigma(2 2)= -3.12357102E-05 sigma(3 1)= 1.20444222E-05 sigma(3 3)= -1.70194459E-05 sigma(2 1)= 1.59295625E-06 -Cartesian components of stress tensor (GPa) [Pressure= 6.2957E-01 GPa] - sigma(1 1)= -4.68992140E-01 sigma(3 2)= -4.52805117E-02 - sigma(2 2)= -9.18986166E-01 sigma(3 1)= 3.54359074E-01 - sigma(3 3)= -5.00729302E-01 sigma(2 1)= 4.68663831E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.3825955176895609E-01 Hartree Energy of the elastic part : 4.0377402273527778E-03 Hartree >>>>>>>>> Etotal= -1.18416741879026E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.45689126E-05 sigma(3 2)= -1.54814966E-06 sigma(2 2)= -2.96247701E-05 sigma(3 1)= 1.26716539E-05 sigma(3 3)= -1.56533387E-05 sigma(2 1)= 1.59213364E-06 -Cartesian components of stress tensor (GPa) [Pressure= 5.8692E-01 GPa] - sigma(1 1)= -4.28632136E-01 sigma(3 2)= -4.55481280E-02 - sigma(2 2)= -8.71590681E-01 sigma(3 1)= 3.72812868E-01 - sigma(3 3)= -4.60537048E-01 sigma(2 1)= 4.68421809E-02 -------------------------------------------------------------------------------- --- 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 : -1.1837331969787199E+03 Hartree Energy of the ifc part : -4.4362658150025169E-01 Hartree Energy of the elastic part : 4.0251465835236585E-03 Hartree >>>>>>>>> Etotal= -1.18417279841364E+03 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.32013738E-05 sigma(3 2)= -1.55793156E-06 sigma(2 2)= -2.80159142E-05 sigma(3 1)= 1.33046025E-05 sigma(3 3)= -1.42913263E-05 sigma(2 1)= 1.59216906E-06 -Cartesian components of stress tensor (GPa) [Pressure= 5.4437E-01 GPa] - sigma(1 1)= -3.88397761E-01 sigma(3 2)= -4.58359213E-02 - sigma(2 2)= -8.24256514E-01 sigma(3 1)= 3.91434853E-01 - sigma(3 3)= -4.20465265E-01 sigma(2 1)= 4.68432230E-02 -------------------------------------------------------------------------------- ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.4 wall= 0.4 ================================================================================ +Total cpu time 0.403 and wall time 0.405 sec multibinit : the run completed succesfully.