****************************************************************************************** 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 3 strcpli -1 Molecular Dynamics : dynamics 12 dyn_chks 0 temp 1000.0 ntime 50 ncell 2 2 2 dtion 100 Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 0 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] ================================================================================ 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: 12 - 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 t11_sys.xml ================================================================================ -------------------------------------------------------------------------------- -Monte Carlo / Molecular Dynamics === [ionmov=12] Isokinetic 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 : 2.2434843098053695E-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 : 2.3429243987198442E-03 Hartree >>>>>>>>> Etotal= -1.37159070048913E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.21793454E-06 sigma(3 2)= 2.03403303E-06 sigma(2 2)= -7.13453628E-08 sigma(3 1)= -1.82824631E-07 sigma(3 3)= 5.21425428E-07 sigma(2 1)= -1.86855329E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.5304E-03 GPa] - sigma(1 1)= -3.58328654E-02 sigma(3 2)= 5.98433078E-02 - sigma(2 2)= -2.09905269E-03 sigma(3 1)= -5.37888543E-03 - sigma(3 3)= 1.53408632E-02 sigma(2 1)= -5.49747266E-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 : 9.2560101284598108E-03 Hartree >>>>>>>>> Etotal= -1.37152156963184E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.66475600E-06 sigma(3 2)= 4.10890606E-06 sigma(2 2)= -1.34623589E-06 sigma(3 1)= -3.55634010E-07 sigma(3 3)= 5.82954164E-07 sigma(2 1)= -3.56274936E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.3619E-02 GPa] - sigma(1 1)= -7.83998149E-02 sigma(3 2)= 1.20888170E-01 - sigma(2 2)= -3.96076207E-02 sigma(3 1)= -1.04631121E-02 - sigma(3 3)= 1.71511007E-02 sigma(2 1)= -1.04819687E-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 : 2.0383480897840395E-02 Hartree >>>>>>>>> Etotal= -1.37141029492414E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.31432113E-06 sigma(3 2)= 6.19170527E-06 sigma(2 2)= -3.71662361E-06 sigma(3 1)= -5.17765807E-07 sigma(3 3)= 1.95630845E-07 sigma(2 1)= -5.07794065E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.6841E-02 GPa] - sigma(1 1)= -1.26931688E-01 sigma(3 2)= 1.82166228E-01 - sigma(2 2)= -1.09346823E-01 sigma(3 1)= -1.52331934E-02 - sigma(3 3)= 5.75565719E-03 sigma(2 1)= -1.49398147E-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 : 3.5105183258440899E-02 Hartree >>>>>>>>> Etotal= -1.37126307790054E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.12695145E-06 sigma(3 2)= 8.24085487E-06 sigma(2 2)= -6.99286576E-06 sigma(3 1)= -6.69462774E-07 sigma(3 3)= -6.15673214E-07 sigma(2 1)= -6.41808061E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.3470E-01 GPa] - sigma(1 1)= -1.80261105E-01 sigma(3 2)= 2.42454280E-01 - sigma(2 2)= -2.05737179E-01 sigma(3 1)= -1.96962715E-02 - sigma(3 3)= -1.81137283E-02 sigma(2 1)= -1.88826419E-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 : 5.2503731027187625E-02 Hartree >>>>>>>>> Etotal= -1.37108909242285E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.04679491E-06 sigma(3 2)= 1.02033144E-05 sigma(2 2)= -1.08967725E-05 sigma(3 1)= -8.11702090E-07 sigma(3 3)= -1.80847103E-06 sigma(2 1)= -7.59418905E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.0352E-01 GPa] - sigma(1 1)= -2.36744840E-01 sigma(3 2)= 3.00191824E-01 - sigma(2 2)= -3.20594063E-01 sigma(3 1)= -2.38810960E-02 - sigma(3 3)= -5.32070457E-02 sigma(2 1)= -2.23428718E-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 : 7.1339330600399584E-02 Hartree >>>>>>>>> Etotal= -1.37090073642712E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.99956822E-06 sigma(3 2)= 1.20122968E-05 sigma(2 2)= -1.50585575E-05 sigma(3 1)= -9.45952660E-07 sigma(3 3)= -3.31773962E-06 sigma(2 1)= -8.62222325E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.7828E-01 GPa] - sigma(1 1)= -2.94197405E-01 sigma(3 2)= 3.53413914E-01 - sigma(2 2)= -4.43037983E-01 sigma(3 1)= -2.78308834E-02 - sigma(3 3)= -9.76112532E-02 sigma(2 1)= -2.53674523E-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 : 9.0062685263381598E-02 Hartree >>>>>>>>> Etotal= -1.37071350288049E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.18923292E-05 sigma(3 2)= 1.35868684E-05 sigma(2 2)= -1.90269544E-05 sigma(3 1)= -1.07379300E-06 sigma(3 3)= -5.05146098E-06 sigma(2 1)= -9.51969657E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.5277E-01 GPa] - sigma(1 1)= -3.49884345E-01 sigma(3 2)= 3.99739403E-01 - sigma(2 2)= -5.59792231E-01 sigma(3 1)= -3.15920756E-02 - sigma(3 3)= -1.48619088E-01 sigma(2 1)= -2.80079096E-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 : 1.0691005663368733E-01 Hartree >>>>>>>>> Etotal= -1.37054502916678E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.36178032E-05 sigma(3 2)= 1.48355105E-05 sigma(2 2)= -2.23049510E-05 sigma(3 1)= -1.19634715E-06 sigma(3 3)= -6.88976790E-06 sigma(2 1)= -1.03005425E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.1986E-01 GPa] - sigma(1 1)= -4.00649536E-01 sigma(3 2)= 4.36475714E-01 - sigma(2 2)= -6.56234203E-01 sigma(3 1)= -3.51977423E-02 - sigma(3 3)= -2.02703936E-01 sigma(2 1)= -3.03052371E-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 : 1.2012052451662597E-01 Hartree >>>>>>>>> Etotal= -1.37041292448795E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.50657677E-05 sigma(3 2)= 1.56656739E-05 sigma(2 2)= -2.44207120E-05 sigma(3 1)= -1.31359425E-06 sigma(3 3)= -8.69205678E-06 sigma(2 1)= -1.09685263E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.7249E-01 GPa] - sigma(1 1)= -4.43250113E-01 sigma(3 2)= 4.60899960E-01 - sigma(2 2)= -7.18482031E-01 sigma(3 1)= -3.86472707E-02 - sigma(3 3)= -2.55729096E-01 sigma(2 1)= -3.22705131E-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 : 1.2826911116528925E-01 Hartree >>>>>>>>> Etotal= -1.37033143862147E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.61416264E-05 sigma(3 2)= 1.59993581E-05 sigma(2 2)= -2.50277568E-05 sigma(3 1)= -1.42378193E-06 sigma(3 3)= -1.03152156E-05 sigma(2 1)= -1.15110723E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.0491E-01 GPa] - sigma(1 1)= -4.74902966E-01 sigma(3 2)= 4.70717287E-01 - sigma(2 2)= -7.36341904E-01 sigma(3 1)= -4.18891036E-02 - sigma(3 3)= -3.03484070E-01 sigma(2 1)= -3.38667384E-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 : 1.3062043856440392E-01 Hartree >>>>>>>>> Etotal= -1.37030792534748E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.67873286E-05 sigma(3 2)= 1.57906028E-05 sigma(2 2)= -2.40023195E-05 sigma(3 1)= -1.52330865E-06 sigma(3 3)= -1.16406404E-05 sigma(2 1)= -1.18967957E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.1418E-01 GPa] - sigma(1 1)= -4.93900175E-01 sigma(3 2)= 4.64575495E-01 - sigma(2 2)= -7.06172502E-01 sigma(3 1)= -4.48172802E-02 - sigma(3 3)= -3.42479406E-01 sigma(2 1)= -3.50015755E-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 : 1.2733949876487138E-01 Hartree >>>>>>>>> Etotal= -1.37034073474547E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.69954873E-05 sigma(3 2)= 1.50372451E-05 sigma(2 2)= -2.14896566E-05 sigma(3 1)= -1.60732942E-06 sigma(3 3)= -1.26002245E-05 sigma(2 1)= -1.20794109E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.0099E-01 GPa] - sigma(1 1)= -5.00024416E-01 sigma(3 2)= 4.42410951E-01 - sigma(2 2)= -6.32247419E-01 sigma(3 1)= -4.72892562E-02 - sigma(3 3)= -3.70711340E-01 sigma(2 1)= -3.55388479E-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 : 1.1943992950358510E-01 Hartree >>>>>>>>> Etotal= -1.37041973043808E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.68092342E-05 sigma(3 2)= 1.37807398E-05 sigma(2 2)= -1.78698387E-05 sigma(3 1)= -1.67093765E-06 sigma(3 3)= -1.31891546E-05 sigma(2 1)= -1.20073284E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.6944E-01 GPa] - sigma(1 1)= -4.94544661E-01 sigma(3 2)= 4.05443293E-01 - sigma(2 2)= -5.25748718E-01 sigma(3 1)= -4.91606747E-02 - sigma(3 3)= -3.88038259E-01 sigma(2 1)= -3.53267740E-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 : 1.0849915619699101E-01 Hartree >>>>>>>>> Etotal= -1.37052913817115E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.63083185E-05 sigma(3 2)= 1.20945099E-05 sigma(2 2)= -1.36598331E-05 sigma(3 1)= -1.71040684E-06 sigma(3 3)= -1.34603878E-05 sigma(2 1)= -1.16347237E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.2590E-01 GPa] - sigma(1 1)= -4.79807215E-01 sigma(3 2)= 3.55832707E-01 - sigma(2 2)= -4.01886098E-01 sigma(3 1)= -5.03218982E-02 - sigma(3 3)= -3.96018216E-01 sigma(2 1)= -3.42305332E-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 : 9.6291612880242017E-02 Hartree >>>>>>>>> Etotal= -1.37065121360432E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.55892558E-05 sigma(3 2)= 1.00673932E-05 sigma(2 2)= -9.40090326E-06 sigma(3 1)= -1.72400093E-06 sigma(3 3)= -1.35062237E-05 sigma(2 1)= -1.09295639E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.7753E-01 GPa] - sigma(1 1)= -4.58651664E-01 sigma(3 2)= 2.96192883E-01 - sigma(2 2)= -2.76584076E-01 sigma(3 1)= -5.07218501E-02 - sigma(3 3)= -3.97366754E-01 sigma(2 1)= -3.21558819E-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 : 8.4487778508225933E-02 Hartree >>>>>>>>> Etotal= -1.37076925194804E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.47479760E-05 sigma(3 2)= 7.78929551E-06 sigma(2 2)= -5.57349611E-06 sigma(3 1)= -1.71221210E-06 sigma(3 3)= -1.34370743E-05 sigma(2 1)= -9.87685831E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.3107E-01 GPa] - sigma(1 1)= -4.33900361E-01 sigma(3 2)= 2.29168947E-01 - sigma(2 2)= -1.63977889E-01 sigma(3 1)= -5.03750107E-02 - sigma(3 3)= -3.95332309E-01 sigma(2 1)= -2.90587155E-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 : 7.4479815511170305E-02 Hartree >>>>>>>>> Etotal= -1.37086933157801E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38690364E-05 sigma(3 2)= 5.34250094E-06 sigma(2 2)= -2.55317328E-06 sigma(3 1)= -1.67759843E-06 sigma(3 3)= -1.33647304E-05 sigma(2 1)= -8.47823605E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.9212E-01 GPa] - sigma(1 1)= -4.08041070E-01 sigma(3 2)= 1.57181778E-01 - sigma(2 2)= -7.51169387E-02 sigma(3 1)= -4.93566416E-02 - sigma(3 3)= -3.93203877E-01 sigma(2 1)= -2.49438274E-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 : 6.7317199471187111E-02 Hartree >>>>>>>>> Etotal= -1.37094095773841E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.30210953E-05 sigma(3 2)= 2.79840500E-06 sigma(2 2)= -5.98918041E-07 sigma(3 1)= -1.62447766E-06 sigma(3 3)= -1.33921969E-05 sigma(2 1)= -6.74995451E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.6491E-01 GPa] - sigma(1 1)= -3.83093786E-01 sigma(3 2)= 8.23319036E-02 - sigma(2 2)= -1.76207742E-02 sigma(3 1)= -4.77937748E-02 - sigma(3 3)= -3.94011969E-01 sigma(2 1)= -1.98590484E-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 : 6.3706694347098705E-02 Hartree >>>>>>>>> Etotal= -1.37097706278965E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.22564313E-05 sigma(3 2)= 2.17826548E-07 sigma(2 2)= 1.41427555E-07 sigma(3 1)= -1.55865602E-06 sigma(3 3)= -1.36087490E-05 sigma(2 1)= -4.72098212E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.5227E-01 GPa] - sigma(1 1)= -3.60596597E-01 sigma(3 2)= 6.40867721E-03 - sigma(2 2)= 4.16094162E-03 sigma(3 1)= -4.58572355E-02 - sigma(3 3)= -4.00383152E-01 sigma(2 1)= -1.38896066E-01 -------------------------------------------------------------------------------- --- 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 : 6.4036049647323637E-02 Hartree >>>>>>>>> Etotal= -1.37097376923665E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.16123332E-05 sigma(3 2)= -2.34692177E-06 sigma(2 2)= -3.79237434E-07 sigma(3 1)= -1.48726273E-06 sigma(3 3)= -1.40878322E-05 sigma(2 1)= -2.43197353E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.5576E-01 GPa] - sigma(1 1)= -3.41646581E-01 sigma(3 2)= -6.90488106E-02 - sigma(2 2)= -1.11575486E-02 sigma(3 1)= -4.37567728E-02 - sigma(3 3)= -4.14478264E-01 sigma(2 1)= -7.15511194E-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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 6.8396057214792111E-02 Hartree >>>>>>>>> Etotal= -1.37093016916097E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.11129139E-05 sigma(3 2)= -4.84941818E-06 sigma(2 2)= -2.11577745E-06 sigma(3 1)= -1.41868276E-06 sigma(3 3)= -1.48856767E-05 sigma(2 1)= 6.46586419E-08 -Cartesian components of stress tensor (GPa) [Pressure= 2.7572E-01 GPa] - sigma(1 1)= -3.26953161E-01 sigma(3 2)= -1.42674785E-01 - sigma(2 2)= -6.22483113E-02 sigma(3 1)= -4.17390809E-02 - sigma(3 3)= -4.37951654E-01 sigma(2 1)= 1.90232260E-03 -------------------------------------------------------------------------------- --- 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 : 7.6588752499751556E-02 Hartree >>>>>>>>> Etotal= -1.37084824220812E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.07705816E-05 sigma(3 2)= -7.24663799E-06 sigma(2 2)= -4.93475777E-06 sigma(3 1)= -1.36253278E-06 sigma(3 3)= -1.60390362E-05 sigma(2 1)= 2.70371681E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.1132E-01 GPa] - sigma(1 1)= -3.16881397E-01 sigma(3 2)= -2.13203414E-01 - sigma(2 2)= -1.45185562E-01 sigma(3 1)= -4.00870917E-02 - sigma(3 3)= -4.71884656E-01 sigma(2 1)= 7.95460815E-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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : 8.8118562260159808E-02 Hartree >>>>>>>>> Etotal= -1.37073294411052E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.05868583E-05 sigma(3 2)= -9.49694860E-06 sigma(2 2)= -8.61395845E-06 sigma(3 1)= -1.32958649E-06 sigma(3 3)= -1.75609000E-05 sigma(2 1)= 5.40562355E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.6052E-01 GPa] - sigma(1 1)= -3.11476074E-01 sigma(3 2)= -2.79409827E-01 - sigma(2 2)= -2.53431365E-01 sigma(3 1)= -3.91177784E-02 - sigma(3 3)= -5.16659430E-01 sigma(2 1)= 1.59038909E-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 : 1.0217061001956146E-01 Hartree >>>>>>>>> Etotal= -1.37059242363292E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.05525255E-05 sigma(3 2)= -1.15588895E-05 sigma(2 2)= -1.28399659E-05 sigma(3 1)= -1.33150897E-06 sigma(3 3)= -1.94334397E-05 sigma(2 1)= 8.07497547E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.1999E-01 GPa] - sigma(1 1)= -3.10465967E-01 sigma(3 2)= -3.40074212E-01 - sigma(2 2)= -3.77764775E-01 sigma(3 1)= -3.91743398E-02 - sigma(3 3)= -5.71751440E-01 sigma(2 1)= 2.37573940E-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 : 1.1758968082287173E-01 Hartree >>>>>>>>> Etotal= -1.37043823292489E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.06473471E-05 sigma(3 2)= -1.33911025E-05 sigma(2 2)= -1.72091963E-05 sigma(3 1)= -1.38020430E-06 sigma(3 3)= -2.15981870E-05 sigma(2 1)= 1.06004978E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.8500E-01 GPa] - sigma(1 1)= -3.13255715E-01 sigma(3 2)= -3.93979770E-01 - sigma(2 2)= -5.06311952E-01 sigma(3 1)= -4.06070055E-02 - sigma(3 3)= -6.35440493E-01 sigma(2 1)= 3.11877360E-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 : 1.3288666396085058E-01 Hartree >>>>>>>>> Etotal= -1.37028526309351E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08399947E-05 sigma(3 2)= -1.49538545E-05 sigma(2 2)= -2.12413031E-05 sigma(3 1)= -1.48655134E-06 sigma(3 3)= -2.39450284E-05 sigma(2 1)= 1.28583448E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.4945E-01 GPa] - sigma(1 1)= -3.18923600E-01 sigma(3 2)= -4.39957516E-01 - sigma(2 2)= -6.24940608E-01 sigma(3 1)= -4.37358431E-02 - sigma(3 3)= -7.04486939E-01 sigma(2 1)= 3.78305500E-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 : 1.4631366470868434E-01 Hartree >>>>>>>>> Etotal= -1.37015099308603E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.10892665E-05 sigma(3 2)= -1.62124555E-05 sigma(2 2)= -2.44166554E-05 sigma(3 1)= -1.65838770E-06 sigma(3 3)= -2.63044154E-05 sigma(2 1)= 1.47210988E-05 -Cartesian components of stress tensor (GPa) [Pressure= 6.0617E-01 GPa] - sigma(1 1)= -3.26257431E-01 sigma(3 2)= -4.76986828E-01 - sigma(2 2)= -7.18362682E-01 sigma(3 1)= -4.87914424E-02 - sigma(3 3)= -7.73902491E-01 sigma(2 1)= 4.33109607E-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 : 1.5605075241770380E-01 Hartree >>>>>>>>> Etotal= -1.37005362220894E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.13479815E-05 sigma(3 2)= -1.71422343E-05 sigma(2 2)= -2.62468068E-05 sigma(3 1)= -1.89792757E-06 sigma(3 3)= -2.84504821E-05 sigma(2 1)= 1.60739090E-05 -Cartesian components of stress tensor (GPa) [Pressure= 6.4771E-01 GPa] - sigma(1 1)= -3.33869085E-01 sigma(3 2)= -5.04341860E-01 - sigma(2 2)= -7.72207585E-01 sigma(3 1)= -5.58389476E-02 - sigma(3 3)= -8.37041941E-01 sigma(2 1)= 4.72910650E-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 : 1.6051295576564079E-01 Hartree >>>>>>>>> Etotal= -1.37000900017546E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.15703609E-05 sigma(3 2)= -1.77335598E-05 sigma(2 2)= -2.63725306E-05 sigma(3 1)= -2.19938959E-06 sigma(3 3)= -3.01234280E-05 sigma(2 1)= 1.68358342E-05 -Cartesian components of stress tensor (GPa) [Pressure= 6.6753E-01 GPa] - sigma(1 1)= -3.40411713E-01 sigma(3 2)= -5.21739254E-01 - sigma(2 2)= -7.75906509E-01 sigma(3 1)= -6.47082649E-02 - sigma(3 3)= -8.86261701E-01 sigma(2 1)= 4.95327259E-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 : 1.5870625078274256E-01 Hartree >>>>>>>>> Etotal= -1.37002706722529E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.17217829E-05 sigma(3 2)= -1.79943605E-05 sigma(2 2)= -2.46591908E-05 sigma(3 1)= -2.54812652E-06 sigma(3 3)= -3.10730044E-05 sigma(2 1)= 1.69792502E-05 -Cartesian components of stress tensor (GPa) [Pressure= 6.6152E-01 GPa] - sigma(1 1)= -3.44866703E-01 sigma(3 2)= -5.29412276E-01 - sigma(2 2)= -7.25498318E-01 sigma(3 1)= -7.49684580E-02 - sigma(3 3)= -9.14199198E-01 sigma(2 1)= 4.99546702E-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 : 1.5048211286440361E-01 Hartree >>>>>>>>> Etotal= -1.37010930860448E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.17873168E-05 sigma(3 2)= -1.79480626E-05 sigma(2 2)= -2.12422846E-05 sigma(3 1)= -2.92230117E-06 sigma(3 3)= -3.11112099E-05 sigma(2 1)= 1.65373364E-05 -Cartesian components of stress tensor (GPa) [Pressure= 6.2903E-01 GPa] - sigma(1 1)= -3.46794775E-01 sigma(3 2)= -5.28050142E-01 - sigma(2 2)= -6.24969486E-01 sigma(3 1)= -8.59770543E-02 - sigma(3 3)= -9.15323241E-01 sigma(2 1)= 4.86545151E-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 : 1.3655244781624601E-01 Hartree >>>>>>>>> Etotal= -1.37024860525496E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.17748726E-05 sigma(3 2)= -1.76272875E-05 sigma(2 2)= -1.64920191E-05 sigma(3 1)= -3.29686060E-06 sigma(3 3)= -3.01517030E-05 sigma(2 1)= 1.55940614E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.7291E-01 GPa] - sigma(1 1)= -3.46428655E-01 sigma(3 2)= -5.18612617E-01 - sigma(2 2)= -4.85211872E-01 sigma(3 1)= -9.69969714E-02 - sigma(3 3)= -8.87093580E-01 sigma(2 1)= 4.58793048E-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 : 1.1825561441500014E-01 Hartree >>>>>>>>> Etotal= -1.37043157358897E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.17115352E-05 sigma(3 2)= -1.70662348E-05 sigma(2 2)= -1.09114413E-05 sigma(3 1)= -3.64814829E-06 sigma(3 3)= -2.82185941E-05 sigma(2 1)= 1.42610431E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.9860E-01 GPa] - sigma(1 1)= -3.44565204E-01 sigma(3 2)= -5.02105879E-01 - sigma(2 2)= -3.21025633E-01 sigma(3 1)= -1.07332210E-01 - sigma(3 3)= -8.30219562E-01 sigma(2 1)= 4.19574302E-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 : 9.7201995476799447E-02 Hartree >>>>>>>>> Etotal= -1.37064210977835E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.16355041E-05 sigma(3 2)= -1.62950135E-05 sigma(2 2)= -5.01806440E-06 sigma(3 1)= -3.95729079E-06 sigma(3 3)= -2.54255190E-05 sigma(2 1)= 1.26524124E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.1267E-01 GPa] - sigma(1 1)= -3.42328292E-01 sigma(3 2)= -4.79415769E-01 - sigma(2 2)= -1.47636527E-01 sigma(3 1)= -1.16427495E-01 - sigma(3 3)= -7.48044468E-01 sigma(2 1)= 3.72246763E-01 -------------------------------------------------------------------------------- --- 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 : 7.4955219547659338E-02 Hartree >>>>>>>>> Etotal= -1.37086457753764E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.15876055E-05 sigma(3 2)= -1.53373347E-05 sigma(2 2)= 7.45299876E-07 sigma(3 1)= -4.21155918E-06 sigma(3 3)= -2.19403709E-05 sigma(2 1)= 1.08669844E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.2150E-01 GPa] - sigma(1 1)= -3.40919066E-01 sigma(3 2)= -4.51239890E-01 - sigma(2 2)= 2.19274757E-02 sigma(3 1)= -1.23908328E-01 - sigma(3 3)= -6.45507888E-01 sigma(2 1)= 3.19717667E-01 -------------------------------------------------------------------------------- --- 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 : 5.2832057553332729E-02 Hartree >>>>>>>>> Etotal= -1.37108580915759E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.16050248E-05 sigma(3 2)= -1.42109998E-05 sigma(2 2)= 6.05443686E-06 sigma(3 1)= -4.40408234E-06 sigma(3 3)= -1.79517630E-05 sigma(2 1)= 8.98044935E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.3049E-01 GPa] - sigma(1 1)= -3.41431561E-01 sigma(3 2)= -4.18101980E-01 - sigma(2 2)= 1.78127652E-01 sigma(3 1)= -1.29572554E-01 - sigma(3 3)= -5.28159014E-01 sigma(2 1)= 2.64213897E-01 -------------------------------------------------------------------------------- --- 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 : 3.1820395630923565E-02 Hartree >>>>>>>>> Etotal= -1.37129592577681E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.17177880E-05 sigma(3 2)= -1.29298860E-05 sigma(2 2)= 1.07110398E-05 sigma(3 1)= -4.53275125E-06 sigma(3 3)= -1.36453314E-05 sigma(2 1)= 7.04529704E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.4369E-01 GPa] - sigma(1 1)= -3.44749167E-01 sigma(3 2)= -3.80410314E-01 - sigma(2 2)= 3.15129617E-01 sigma(3 1)= -1.33358123E-01 - sigma(3 3)= -4.01459441E-01 sigma(2 1)= 2.07279760E-01 -------------------------------------------------------------------------------- --- 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 : 1.2574939230144711E-02 Hartree >>>>>>>>> Etotal= -1.37148838034082E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.19472521E-05 sigma(3 2)= -1.15063887E-05 sigma(2 2)= 1.46299093E-05 sigma(3 1)= -4.59899348E-06 sigma(3 3)= -9.19039263E-06 sigma(2 1)= 5.09485901E-06 -Cartesian components of stress tensor (GPa) [Pressure= 6.3821E-02 GPa] - sigma(1 1)= -3.51500234E-01 sigma(3 2)= -3.38529586E-01 - sigma(2 2)= 4.30426721E-01 sigma(3 1)= -1.35307037E-01 - sigma(3 3)= -2.70390641E-01 sigma(2 1)= 1.49895902E-01 -------------------------------------------------------------------------------- --- 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 : -4.5503114357565337E-03 Hartree >>>>>>>>> Etotal= -1.37165963284748E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.23056214E-05 sigma(3 2)= -9.95380196E-06 sigma(2 2)= 1.78190872E-05 sigma(3 1)= -4.60675544E-06 sigma(3 3)= -4.73395102E-06 sigma(2 1)= 3.14873496E-06 -Cartesian components of stress tensor (GPa) [Pressure= -7.6447E-03 GPa] - sigma(1 1)= -3.62043822E-01 sigma(3 2)= -2.92850915E-01 - sigma(2 2)= 5.24255556E-01 sigma(3 1)= -1.35535402E-01 - sigma(3 3)= -1.39277624E-01 sigma(2 1)= 9.26389653E-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 : -1.9459158560850613E-02 Hartree >>>>>>>>> Etotal= -1.37180872131873E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.27957670E-05 sigma(3 2)= -8.28847041E-06 sigma(2 2)= 2.03598162E-05 sigma(3 1)= -4.56177074E-06 sigma(3 3)= -3.98671185E-07 sigma(2 1)= 1.21816814E-06 -Cartesian components of stress tensor (GPa) [Pressure= -7.0271E-02 GPa] - sigma(1 1)= -3.76464399E-01 sigma(3 2)= -2.43855177E-01 - sigma(2 2)= 5.99006373E-01 sigma(3 1)= -1.34211906E-01 - sigma(3 3)= -1.17293092E-02 sigma(2 1)= 3.58397381E-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 : -3.2271890990324709E-02 Hartree >>>>>>>>> Etotal= -1.37193684864302E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.34109893E-05 sigma(3 2)= -6.53168852E-06 sigma(2 2)= 2.23885413E-05 sigma(3 1)= -4.47106444E-06 sigma(3 3)= 3.71765037E-06 sigma(2 1)= -6.89163241E-07 -Cartesian components of stress tensor (GPa) [Pressure= -1.2450E-01 GPa] - sigma(1 1)= -3.94564860E-01 sigma(3 2)= -1.92168879E-01 - sigma(2 2)= 6.58693515E-01 sigma(3 1)= -1.31543235E-01 - sigma(3 3)= 1.09377032E-01 sigma(2 1)= -2.02758792E-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 : -4.3288156163765683E-02 Hartree >>>>>>>>> Etotal= -1.37204701129476E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41346609E-05 sigma(3 2)= -4.71130352E-06 sigma(2 2)= 2.40806142E-05 sigma(3 1)= -4.34260038E-06 sigma(3 3)= 7.54251199E-06 sigma(2 1)= -2.56505024E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.7151E-01 GPa] - sigma(1 1)= -4.15856012E-01 sigma(3 2)= -1.38611312E-01 - sigma(2 2)= 7.08476011E-01 sigma(3 1)= -1.27763693E-01 - sigma(3 3)= 2.21908327E-01 sigma(2 1)= -7.54663707E-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 : -1.3716141297331200E+02 Hartree Energy of the ifc part : -5.2951631774959783E-02 Hartree >>>>>>>>> Etotal= -1.37214364605087E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.49399136E-05 sigma(3 2)= -2.86288238E-06 sigma(2 2)= 2.56343956E-05 sigma(3 1)= -4.18497801E-06 sigma(3 3)= 1.10295514E-05 sigma(2 1)= -4.39737894E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.1305E-01 GPa] - sigma(1 1)= -4.39547359E-01 sigma(3 2)= -8.42288933E-02 - sigma(2 2)= 7.54189831E-01 sigma(3 1)= -1.23126283E-01 - sigma(3 3)= 3.24500551E-01 sigma(2 1)= -1.29375333E-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 : -6.1812140773603585E-02 Hartree >>>>>>>>> Etotal= -1.37223225114086E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.57897058E-05 sigma(3 2)= -1.03017985E-06 sigma(2 2)= 2.72544700E-05 sigma(3 1)= -4.00710165E-06 sigma(3 3)= 1.41596554E-05 sigma(2 1)= -6.16759783E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.5130E-01 GPa] - sigma(1 1)= -4.64549106E-01 sigma(3 2)= -3.03089326E-02 - sigma(2 2)= 8.01854057E-01 sigma(3 1)= -1.17892981E-01 - sigma(3 3)= 4.16591375E-01 sigma(2 1)= -1.81456962E-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 : -7.0481097999600228E-02 Hartree >>>>>>>>> Etotal= -1.37231894071312E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.66377210E-05 sigma(3 2)= 7.35447254E-07 sigma(2 2)= 2.91334247E-05 sigma(3 1)= -3.81777356E-06 sigma(3 3)= 1.69416586E-05 sigma(2 1)= -7.84930007E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.8869E-01 GPa] - sigma(1 1)= -4.89498569E-01 sigma(3 2)= 2.16376016E-02 - sigma(2 2)= 8.57134803E-01 sigma(3 1)= -1.12322757E-01 - sigma(3 3)= 4.98440721E-01 sigma(2 1)= -2.30934342E-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 : -7.9578444048946789E-02 Hartree >>>>>>>>> Etotal= -1.37240991417361E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.74305367E-05 sigma(3 2)= 2.37702118E-06 sigma(2 2)= 3.14329137E-05 sigma(3 1)= -3.62520323E-06 sigma(3 3)= 1.94116107E-05 sigma(2 1)= -9.40829732E-06 -Cartesian components of stress tensor (GPa) [Pressure= -3.2769E-01 GPa] - sigma(1 1)= -5.12824009E-01 sigma(3 2)= 6.99343657E-02 - sigma(2 2)= 9.24788093E-01 sigma(3 1)= -1.06657143E-01 - sigma(3 3)= 5.71109207E-01 sigma(2 1)= -2.76801617E-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 : -8.9673314254625963E-02 Hartree >>>>>>>>> Etotal= -1.37251086287567E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.81113165E-05 sigma(3 2)= 3.83547049E-06 sigma(2 2)= 3.42662449E-05 sigma(3 1)= -3.43647623E-06 sigma(3 3)= 2.16295590E-05 sigma(2 1)= -1.08045039E-05 -Cartesian components of stress tensor (GPa) [Pressure= -3.7055E-01 GPa] - sigma(1 1)= -5.32853238E-01 sigma(3 2)= 1.12843419E-01 - sigma(2 2)= 1.00814756E+00 sigma(3 1)= -1.01104604E-01 - sigma(3 3)= 6.36363490E-01 sigma(2 1)= -3.17879426E-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 : -1.0122562216089262E-01 Hartree >>>>>>>>> Etotal= -1.37262638595473E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.86248662E-05 sigma(3 2)= 5.05446758E-06 sigma(2 2)= 3.76859006E-05 sigma(3 1)= -3.25707520E-06 sigma(3 3)= 2.36732291E-05 sigma(2 1)= -1.19956568E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.1910E-01 GPa] - sigma(1 1)= -5.47962390E-01 sigma(3 2)= 1.48707545E-01 - sigma(2 2)= 1.10875729E+00 sigma(3 1)= -9.58264447E-02 - sigma(3 3)= 6.96490329E-01 sigma(2 1)= -3.52924348E-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 : -1.1453940075861703E-01 Hartree >>>>>>>>> Etotal= -1.37275952374071E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.89233686E-05 sigma(3 2)= 5.98585547E-06 sigma(2 2)= 4.16794502E-05 sigma(3 1)= -3.09056849E-06 sigma(3 3)= 2.56288889E-05 sigma(2 1)= -1.29424029E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.7451E-01 GPa] - sigma(1 1)= -5.56744633E-01 sigma(3 2)= 1.76109919E-01 - sigma(2 2)= 1.22625155E+00 sigma(3 1)= -9.09276488E-02 - sigma(3 3)= 7.54027818E-01 sigma(2 1)= -3.80778575E-01 -------------------------------------------------------------------------------- ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3 ================================================================================ +Total cpu time 0.271 and wall time 0.272 sec multibinit : the run completed succesfully.