****************************************************************************************** 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/t06_sys.xml to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 prt_model 2 strcpli -1 Molecular Dynamics : dynamics 13 dyn_chks 0 temp 1000.0 ntime 50 ncell 3 3 3 dtion 100 optcell 2 bmass 0.0 nnos 0 qmass Miscellaneous information : asr 2 Interatomic Force Constants Inputs : dipdip 0 dipdip_prt 1 ifcana 0 ifcout 2000000 natifc 5 atifc 1 2 3 4 5 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/t06_sys.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t06_sys.xml with Fortran Bound for ifc SR: x=[ -2 2], y=[ -2 2] and z=[ -2 2] ================================================================================ Impose acoustic sum rule on total ifc ================================================================================ This effective potential contains : - Reference energy: -1.6210112852 - Number of types of atoms: 3 - Number of atoms: 5 - Number of cells: 93 - Number of qpoints: 0 - Primitive vectors (unit:Bohr): 7.302987 0.000000 0.000000 0.000000 7.302987 0.000000 0.000000 0.000000 7.302987 - acell (unit:Bohr): 1.000000 1.000000 1.000000 - Dielectric tensor: 6.352933 0.000000 0.000000 -0.000000 6.352933 -0.000000 0.000000 0.000000 6.352933 - Elastic tensor (unit:10^2GPa): 3.883250 1.113471 1.113471 0.000000 0.000000 0.000000 1.113471 3.883250 1.113471 0.000000 0.000000 0.000000 1.113471 1.113471 3.883250 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.750592 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.750592 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.750592 - Atoms 1 - atomic number: 22.0000 - atomic mass: 47.8670 - cartesian position: 3.651500 3.651500 3.651500 - Effective charges: 7.332640 0.000000 0.000000 -0.000000 7.332630 -0.000000 0.000000 -0.000000 7.332530 - Atoms 2 - atomic number: 38.0000 - atomic mass: 87.6200 - cartesian position: 0.000000 0.000000 0.000000 - Effective charges: 2.553380 -0.000000 0.000000 0.000000 2.554380 -0.000000 -0.000000 0.000000 2.554380 - Atoms 3 - atomic number: 8.0000 - atomic mass: 16.0000 - cartesian position: 0.000000 3.651500 3.651500 - Effective charges: -5.765270 0.000000 0.000000 -0.000000 -2.055170 -0.000000 -0.000000 -0.000000 -2.056280 - Atoms 4 - atomic number: 8.0000 - atomic mass: 16.0000 - cartesian position: 3.651500 0.000000 3.651500 - Effective charges: -2.055260 -0.000000 0.000000 0.000000 -5.765170 0.000000 0.000000 0.000000 -2.056280 - Atoms 5 - atomic number: 8.0000 - atomic mass: 16.0000 - cartesian position: 3.651500 3.651500 0.000000 - Effective charges: -2.055260 0.000000 0.000000 0.000000 -2.055170 0.000000 0.000000 -0.000000 -5.766730 Read the coefficients of the polynomial fit from XML and perform some checks -Opening the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t06_coeff.xml -Reading the file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__gonze3/tests/v8/Input/t06_coeff.xml with Fortran ================================================================================ Generation of the xml file for the model in t06_sys.xml Generation of the xml file for the fitted polynomial in t06_coeffs.xml ================================================================================ -------------------------------------------------------------------------------- -Monte Carlo / Molecular Dynamics === [ionmov=13] Isothermal/isenthalpic ensemble molecular dynamics with effective potential ================================================================================ --- Iteration: ( 1/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -4.3767304701210001E+01 Hartree Energy of the ifc part : 2.9101169050763720E-29 Hartree Energy of the fitted coefficient : 0.0000000000000000E+00 Hartree >>>>>>>>> Etotal= -4.37673047012100E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.93241695E-33 sigma(3 2)= -1.75153674E-34 sigma(2 2)= -1.93241695E-33 sigma(3 1)= -1.75153674E-34 sigma(3 3)= -1.93241695E-33 sigma(2 1)= -1.75153674E-34 -Cartesian components of stress tensor (GPa) [Pressure= 5.6854E-29 GPa] - sigma(1 1)= -5.68536601E-29 sigma(3 2)= -5.15319812E-30 - sigma(2 2)= -5.68536601E-29 sigma(3 1)= -5.15319812E-30 - sigma(3 3)= -5.68536601E-29 sigma(2 1)= -5.15319812E-30 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : 2.9885028056440530E-02 Hartree Energy of the elastic part : 1.5127401004887165E-10 Hartree Energy of the fitted coefficient : 1.0428443388317107E-05 Hartree >>>>>>>>> Etotal= -4.37374092445589E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.02665897E-06 sigma(3 2)= -6.33337804E-07 sigma(2 2)= -1.74959323E-06 sigma(3 1)= 1.34666804E-07 sigma(3 3)= -2.50923457E-06 sigma(2 1)= 4.04677433E-09 -Cartesian components of stress tensor (GPa) [Pressure= 6.1642E-02 GPa] - sigma(1 1)= -5.96263555E-02 sigma(3 2)= -1.86334384E-02 - sigma(2 2)= -5.14748014E-02 sigma(3 1)= 3.96203349E-03 - sigma(3 3)= -7.38242173E-02 sigma(2 1)= 1.19060191E-04 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : 8.9208195870199888E-02 Hartree Energy of the elastic part : 2.4459394716657724E-09 Hartree Energy of the fitted coefficient : 1.6986973869118427E-04 Hartree >>>>>>>>> Etotal= -4.36779266331552E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.28606147E-06 sigma(3 2)= -2.18727363E-06 sigma(2 2)= -5.45964632E-06 sigma(3 1)= 4.89972297E-07 sigma(3 3)= -7.75446930E-06 sigma(2 1)= -1.42776871E-08 -Cartesian components of stress tensor (GPa) [Pressure= 1.9124E-01 GPa] - sigma(1 1)= -1.84942282E-01 sigma(3 2)= -6.43518012E-02 - sigma(2 2)= -1.60628313E-01 sigma(3 1)= 1.44154802E-02 - sigma(3 3)= -2.28144325E-01 sigma(2 1)= -4.20063987E-04 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : 1.1634497533262700E-01 Hartree Energy of the elastic part : 1.2623591575206035E-08 Hartree Energy of the fitted coefficient : 8.9057313093434873E-04 Hartree >>>>>>>>> Etotal= -4.36500691401228E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.09183447E-06 sigma(3 2)= -3.71314917E-06 sigma(2 2)= -8.02880751E-06 sigma(3 1)= 9.43903115E-07 sigma(3 3)= -1.10456032E-05 sigma(2 1)= -1.24079215E-07 -Cartesian components of stress tensor (GPa) [Pressure= 2.7623E-01 GPa] - sigma(1 1)= -2.67490960E-01 sigma(3 2)= -1.09244602E-01 - sigma(2 2)= -2.36215632E-01 sigma(3 1)= 2.77705838E-02 - sigma(3 3)= -3.24972810E-01 sigma(2 1)= -3.65053593E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : 7.6725795042055581E-02 Hartree Energy of the elastic part : 4.1053542914525933E-08 Hartree Energy of the fitted coefficient : 2.9757098159689101E-03 Hartree >>>>>>>>> Etotal= -4.36876031552984E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.42864723E-06 sigma(3 2)= -3.91174813E-06 sigma(2 2)= -7.78179582E-06 sigma(3 1)= 1.35647925E-06 sigma(3 3)= -9.61794510E-06 sigma(2 1)= -3.91529449E-07 -Cartesian components of stress tensor (GPa) [Pressure= 2.5330E-01 GPa] - sigma(1 1)= -2.47979321E-01 sigma(3 2)= -1.15087584E-01 - sigma(2 2)= -2.28948299E-01 sigma(3 1)= 3.99089906E-02 - sigma(3 3)= -2.82969667E-01 sigma(2 1)= -1.15191921E-02 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -6.4768010552973916E-03 Hartree Energy of the elastic part : 1.0395460725640913E-07 Hartree Energy of the fitted coefficient : 7.8387409215950523E-03 Hartree >>>>>>>>> Etotal= -4.37659426573891E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.84097149E-06 sigma(3 2)= -1.53739615E-06 sigma(2 2)= -5.99033770E-06 sigma(3 1)= 1.62859076E-06 sigma(3 3)= -5.04799206E-06 sigma(2 1)= -8.62461466E-07 -Cartesian components of stress tensor (GPa) [Pressure= 1.6554E-01 GPa] - sigma(1 1)= -1.71847285E-01 sigma(3 2)= -4.52317487E-02 - sigma(2 2)= -1.76241790E-01 sigma(3 1)= 4.79147864E-02 - sigma(3 3)= -1.48517029E-01 sigma(2 1)= -2.53744881E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -7.8465950006659652E-02 Hartree Energy of the elastic part : 2.2465960677027390E-07 Hartree Energy of the fitted coefficient : 1.7808770016563447E-02 Hartree >>>>>>>>> Etotal= -4.38279616565405E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.90168946E-06 sigma(3 2)= 4.05203199E-06 sigma(2 2)= -5.47019983E-06 sigma(3 1)= 1.75607522E-06 sigma(3 3)= -1.55874353E-06 sigma(2 1)= -1.57757651E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.1700E-01 GPa] - sigma(1 1)= -1.44212659E-01 sigma(3 2)= 1.19214877E-01 - sigma(2 2)= -1.60938808E-01 sigma(3 1)= 5.16655081E-02 - sigma(3 3)= -4.58598104E-02 sigma(2 1)= -4.64138956E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.1250717085853039E-01 Hartree Energy of the elastic part : 4.3429643346034123E-07 Hartree Energy of the fitted coefficient : 3.6408354330614193E-02 Hartree >>>>>>>>> Etotal= -4.38434030834415E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.62570129E-06 sigma(3 2)= 1.23479379E-05 sigma(2 2)= -7.55638575E-06 sigma(3 1)= 1.88475472E-06 sigma(3 3)= -1.71393908E-06 sigma(2 1)= -2.58005499E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.6570E-01 GPa] - sigma(1 1)= -2.24355840E-01 sigma(3 2)= 3.63288814E-01 - sigma(2 2)= -2.22316507E-01 sigma(3 1)= 5.54513891E-02 - sigma(3 3)= -5.04258201E-02 sigma(2 1)= -7.59078258E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.4319041534380780E-01 Hartree Energy of the elastic part : 7.7181268014120516E-07 Hartree Energy of the fitted coefficient : 6.8463930536752468E-02 Hartree >>>>>>>>> Etotal= -4.38420304142044E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.24232724E-05 sigma(3 2)= 2.15032436E-05 sigma(2 2)= -1.05770089E-05 sigma(3 1)= 2.35862937E-06 sigma(3 3)= -3.73784085E-06 sigma(2 1)= -3.86949488E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.6222E-01 GPa] - sigma(1 1)= -3.65505230E-01 sigma(3 2)= 6.32647162E-01 - sigma(2 2)= -3.11186292E-01 sigma(3 1)= 6.93932603E-02 - sigma(3 3)= -1.09971056E-01 sigma(2 1)= -1.13844451E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -2.3509112501158916E-01 Hartree Energy of the elastic part : 1.2836915379180827E-06 Hartree Energy of the fitted coefficient : 1.1992553536161547E-01 Hartree >>>>>>>>> Etotal= -4.38824690071684E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.59169260E-05 sigma(3 2)= 2.87931178E-05 sigma(2 2)= -1.16252775E-05 sigma(3 1)= 3.72630986E-06 sigma(3 3)= -3.40392721E-06 sigma(2 1)= -5.31954673E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.0349E-01 GPa] - sigma(1 1)= -4.68292051E-01 sigma(3 2)= 8.47122630E-01 - sigma(2 2)= -3.42027413E-01 sigma(3 1)= 1.09631803E-01 - sigma(3 3)= -1.00146979E-01 sigma(2 1)= -1.56506442E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -4.1833012867560188E-01 Hartree Energy of the elastic part : 2.0220018434792638E-06 Hartree Energy of the fitted coefficient : 1.9712378720818929E-01 Hartree >>>>>>>>> Etotal= -4.39885090206756E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.67462276E-05 sigma(3 2)= 3.16388675E-05 sigma(2 2)= -9.75988101E-06 sigma(3 1)= 6.65392507E-06 sigma(3 3)= 1.46086171E-06 sigma(2 1)= -6.65131856E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.4562E-01 GPa] - sigma(1 1)= -4.92690944E-01 sigma(3 2)= 9.30847463E-01 - sigma(2 2)= -2.87145565E-01 sigma(3 1)= 1.95765201E-01 - sigma(3 3)= 4.29800282E-02 sigma(2 1)= -1.95688515E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -6.5909473472275559E-01 Hartree Energy of the elastic part : 3.0371979129875222E-06 Hartree Energy of the fitted coefficient : 3.0495538708154690E-01 Hartree >>>>>>>>> Etotal= -4.41214410116533E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.72121151E-05 sigma(3 2)= 2.88179575E-05 sigma(2 2)= -7.07927951E-06 sigma(3 1)= 1.17035140E-05 sigma(3 3)= 8.71247356E-06 sigma(2 1)= -7.54829451E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.5278E-01 GPa] - sigma(1 1)= -5.06397824E-01 sigma(3 2)= 8.47853439E-01 - sigma(2 2)= -2.08279559E-01 sigma(3 1)= 3.44329212E-01 - sigma(3 3)= 2.56329779E-01 sigma(2 1)= -2.22078454E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -8.9509691528474122E-01 Hartree Energy of the elastic part : 4.3651076122606414E-06 Hartree Energy of the fitted coefficient : 4.4395115709922894E-01 Hartree >>>>>>>>> Etotal= -4.42184460942879E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.08921876E-05 sigma(3 2)= 2.13481661E-05 sigma(2 2)= -6.41194802E-06 sigma(3 1)= 1.90137835E-05 sigma(3 3)= 1.43324767E-05 sigma(2 1)= -7.88853578E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.2721E-01 GPa] - sigma(1 1)= -6.14669278E-01 sigma(3 2)= 6.28084625E-01 - sigma(2 2)= -1.88645992E-01 sigma(3 1)= 5.59404730E-01 - sigma(3 3)= 4.21675951E-01 sigma(2 1)= -2.32088697E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.0961963988636501E+00 Hartree Energy of the elastic part : 6.0164313729396462E-06 Hartree Energy of the fitted coefficient : 6.0772122251465388E-01 Hartree >>>>>>>>> Etotal= -4.42557738611276E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.87135371E-05 sigma(3 2)= 1.24518961E-05 sigma(2 2)= -8.11255030E-06 sigma(3 1)= 2.80676840E-05 sigma(3 3)= 1.69899079E-05 sigma(2 1)= -7.92393755E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.9453E-01 GPa] - sigma(1 1)= -8.44781284E-01 sigma(3 2)= 3.66347370E-01 - sigma(2 2)= -2.38679430E-01 sigma(3 1)= 8.25779635E-01 - sigma(3 3)= 4.99860265E-01 sigma(2 1)= -2.33130252E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.2839693507496168E+00 Hartree Energy of the elastic part : 7.9796117824159181E-06 Hartree Energy of the fitted coefficient : 7.8309602513799548E-01 Hartree >>>>>>>>> Etotal= -4.42681700472098E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.77342409E-05 sigma(3 2)= 6.35810761E-06 sigma(2 2)= -9.51035363E-06 sigma(3 1)= 3.77712554E-05 sigma(3 3)= 1.97703177E-05 sigma(2 1)= -8.22234831E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.6944E-01 GPa] - sigma(1 1)= -1.11017951E+00 sigma(3 2)= 1.87061953E-01 - sigma(2 2)= -2.79804217E-01 sigma(3 1)= 1.11126851E+00 - sigma(3 3)= 5.81662731E-01 sigma(2 1)= -2.41909799E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.4957175958322650E+00 Hartree Energy of the elastic part : 1.0234560969515359E-05 Hartree Energy of the fitted coefficient : 9.5343557322671701E-01 Hartree >>>>>>>>> Etotal= -4.43095764892546E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.36668257E-05 sigma(3 2)= 6.50852291E-06 sigma(2 2)= -7.36677800E-06 sigma(3 1)= 4.68516000E-05 sigma(3 3)= 2.75325745E-05 sigma(2 1)= -9.39078577E-06 -Cartesian components of stress tensor (GPa) [Pressure= 2.3047E-01 GPa] - sigma(1 1)= -1.28472215E+00 sigma(3 2)= 1.91487323E-01 - sigma(2 2)= -2.16738055E-01 sigma(3 1)= 1.37842143E+00 - sigma(3 3)= 8.10036170E-01 sigma(2 1)= -2.76286410E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.7409175394060767E+00 Hartree Energy of the elastic part : 1.2762171574620540E-05 Hartree Energy of the fitted coefficient : 1.1031197986437511E+00 Hartree >>>>>>>>> Etotal= -4.44050896798008E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.41183898E-05 sigma(3 2)= 1.40897694E-05 sigma(2 2)= -4.12941468E-07 sigma(3 1)= 5.43457725E-05 sigma(3 3)= 4.31517048E-05 sigma(2 1)= -1.17835720E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.3530E-02 GPa] - sigma(1 1)= -1.29800762E+00 sigma(3 2)= 4.14535257E-01 - sigma(2 2)= -1.21491554E-02 sigma(3 1)= 1.59890756E+00 - sigma(3 3)= 1.26956677E+00 sigma(2 1)= -3.46684599E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.9944950061515088E+00 Hartree Energy of the elastic part : 1.5541086871344234E-05 Hartree Energy of the fitted coefficient : 1.2211370828585464E+00 Hartree >>>>>>>>> Etotal= -4.45406470834161E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.95992748E-05 sigma(3 2)= 2.74277055E-05 sigma(2 2)= 1.03528064E-05 sigma(3 1)= 5.99582532E-05 sigma(3 3)= 6.61588525E-05 sigma(2 1)= -1.53598918E-05 -Cartesian components of stress tensor (GPa) [Pressure= -3.6200E-01 GPa] - sigma(1 1)= -1.16505069E+00 sigma(3 2)= 8.06950819E-01 - sigma(2 2)= 3.04590028E-01 sigma(3 1)= 1.76403241E+00 - sigma(3 3)= 1.94646031E+00 sigma(2 1)= -4.51903544E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -2.2251990599691807E+00 Hartree Energy of the elastic part : 1.8537500154273289E-05 Hartree Energy of the fitted coefficient : 1.3029687913409873E+00 Hartree >>>>>>>>> Etotal= -4.46895164323380E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.21689060E-05 sigma(3 2)= 4.23595897E-05 sigma(2 2)= 2.32396710E-05 sigma(3 1)= 6.41849036E-05 sigma(3 3)= 9.41821658E-05 sigma(2 1)= -1.97181276E-05 -Cartesian components of stress tensor (GPa) [Pressure= -8.3608E-01 GPa] - sigma(1 1)= -9.46441732E-01 sigma(3 2)= 1.24626195E+00 - sigma(2 2)= 6.83734612E-01 sigma(3 1)= 1.88838474E+00 - sigma(3 3)= 2.77093452E+00 sigma(2 1)= -5.80127244E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -2.4260419409587923E+00 Hartree Energy of the elastic part : 2.1698383897793703E-05 Hartree Energy of the fitted coefficient : 1.3507215944328661E+00 Hartree >>>>>>>>> Etotal= -4.48426033493520E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.35652002E-05 sigma(3 2)= 5.34801843E-05 sigma(2 2)= 3.73925967E-05 sigma(3 1)= 6.81698270E-05 sigma(3 3)= 1.25178548E-04 sigma(2 1)= -2.42543399E-05 -Cartesian components of stress tensor (GPa) [Pressure= -1.3632E+00 GPa] - sigma(1 1)= -6.93312008E-01 sigma(3 2)= 1.57344108E+00 - sigma(2 2)= 1.10012799E+00 sigma(3 1)= 2.00562522E+00 - sigma(3 3)= 3.68287942E+00 sigma(2 1)= -7.13587196E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -2.6181056046415399E+00 Hartree Energy of the elastic part : 2.4952356612030024E-05 Hartree Energy of the fitted coefficient : 1.3718132600409378E+00 Hartree >>>>>>>>> Etotal= -4.50135720934540E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.45676511E-05 sigma(3 2)= 5.58672620E-05 sigma(2 2)= 5.28361533E-05 sigma(3 1)= 7.33176800E-05 sigma(3 3)= 1.58330054E-04 sigma(2 1)= -2.83665260E-05 -Cartesian components of stress tensor (GPa) [Pressure= -1.9280E+00 GPa] - sigma(1 1)= -4.28595019E-01 sigma(3 2)= 1.64367132E+00 - sigma(2 2)= 1.55449304E+00 sigma(3 1)= 2.15708026E+00 - sigma(3 3)= 4.65823022E+00 sigma(2 1)= -8.34571868E-01 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -2.8282641104264790E+00 Hartree Energy of the elastic part : 2.8214417746722158E-05 Hartree Energy of the fitted coefficient : 1.3768481304756497E+00 Hartree >>>>>>>>> Etotal= -4.52186924667431E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.76723713E-06 sigma(3 2)= 4.66342597E-05 sigma(2 2)= 6.92932456E-05 sigma(3 1)= 8.07673400E-05 sigma(3 3)= 1.93195142E-04 sigma(2 1)= -3.16262577E-05 -Cartesian components of stress tensor (GPa) [Pressure= -2.5177E+00 GPa] - sigma(1 1)= -1.69677946E-01 sigma(3 2)= 1.37202706E+00 - sigma(2 2)= 2.03867733E+00 sigma(3 1)= 2.37625678E+00 - sigma(3 3)= 5.68399636E+00 sigma(2 1)= -9.30476469E-01 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -3.0659011742116431E+00 Hartree Energy of the elastic part : 3.1390187789924028E-05 Hartree Energy of the fitted coefficient : 1.3772354571643990E+00 Hartree >>>>>>>>> Etotal= -4.54559390280695E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.53308393E-06 sigma(3 2)= 2.57467807E-05 sigma(2 2)= 8.52635871E-05 sigma(3 1)= 9.08973596E-05 sigma(3 3)= 2.28509079E-04 sigma(2 1)= -3.38621173E-05 -Cartesian components of stress tensor (GPa) [Pressure= -3.0922E+00 GPa] - sigma(1 1)= 4.51048787E-02 sigma(3 2)= 7.57496312E-01 - sigma(2 2)= 2.50854092E+00 sigma(3 1)= 2.67429220E+00 - sigma(3 3)= 6.72296809E+00 sigma(2 1)= -9.96257718E-01 -------------------------------------------------------------------------------- --- Iteration: (24/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -4.3767304701210001E+01 Hartree Energy of the ifc part : -3.3205961036300446E+00 Hartree Energy of the elastic part : 3.4382135741666128E-05 Hartree Energy of the fitted coefficient : 1.3826713238041060E+00 Hartree >>>>>>>>> Etotal= -4.57051950989002E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 5.50799371E-06 sigma(3 2)= -4.10335268E-06 sigma(2 2)= 9.84581370E-05 sigma(3 1)= 1.03058293E-04 sigma(3 3)= 2.62205998E-04 sigma(2 1)= -3.51329550E-05 -Cartesian components of stress tensor (GPa) [Pressure= -3.5911E+00 GPa] - sigma(1 1)= 1.62050743E-01 sigma(3 2)= -1.20724783E-01 - sigma(2 2)= 2.89673791E+00 sigma(3 1)= 3.03207914E+00 - sigma(3 3)= 7.71436551E+00 sigma(2 1)= -1.03364705E+00 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -3.5789182835392337E+00 Hartree Energy of the elastic part : 3.7104577976703996E-05 Hartree Energy of the fitted coefficient : 1.3986415702518655E+00 Hartree >>>>>>>>> Etotal= -4.59475443099194E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.98049157E-06 sigma(3 2)= -3.84164509E-05 sigma(2 2)= 1.07213234E-04 sigma(3 1)= 1.15696246E-04 sigma(3 3)= 2.92794293E-04 sigma(2 1)= -3.56067507E-05 -Cartesian components of stress tensor (GPa) [Pressure= -3.9717E+00 GPa] - sigma(1 1)= 1.46531096E-01 sigma(3 2)= -1.13025082E+00 - sigma(2 2)= 3.15432171E+00 sigma(3 1)= 3.40390049E+00 - sigma(3 3)= 8.61430405E+00 sigma(2 1)= -1.04758660E+00 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -3.8400275637826797E+00 Hartree Energy of the elastic part : 3.9507883926435911E-05 Hartree Energy of the fitted coefficient : 1.4248402600956780E+00 Hartree >>>>>>>>> Etotal= -4.61824524970131E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 3.48158069E-07 sigma(3 2)= -7.21757787E-05 sigma(2 2)= 1.11493809E-04 sigma(3 1)= 1.26873922E-04 sigma(3 3)= 3.20728651E-04 sigma(2 1)= -3.54042483E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.2422E+00 GPa] - sigma(1 1)= 1.02431623E-02 sigma(3 2)= -2.12348436E+00 - sigma(2 2)= 3.28026055E+00 sigma(3 1)= 3.73275904E+00 - sigma(3 3)= 9.43616111E+00 sigma(2 1)= -1.04162877E+00 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -4.1150171831730242E+00 Hartree Energy of the elastic part : 4.1600539494346659E-05 Hartree Energy of the fitted coefficient : 1.4557975916677586E+00 Hartree >>>>>>>>> Etotal= -4.64264826921758E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.66927037E-06 sigma(3 2)= -1.01001004E-04 sigma(2 2)= 1.12571630E-04 sigma(3 1)= 1.34947134E-04 sigma(3 3)= 3.48435232E-04 sigma(2 1)= -3.44866205E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.4557E+00 GPa] - sigma(1 1)= -1.96216676E-01 sigma(3 2)= -2.97155162E+00 - sigma(2 2)= 3.31197114E+00 sigma(3 1)= 3.97028109E+00 - sigma(3 3)= 1.02513167E+01 sigma(2 1)= -1.01463124E+00 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -4.4150050105663645E+00 Hartree Energy of the elastic part : 4.3454672332712867E-05 Hartree Energy of the fitted coefficient : 1.4840477216116412E+00 Hartree >>>>>>>>> Etotal= -4.66982185354924E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.41374346E-05 sigma(3 2)= -1.21871904E-04 sigma(2 2)= 1.11822827E-04 sigma(3 1)= 1.39044141E-04 sigma(3 3)= 3.79029994E-04 sigma(2 1)= -3.26352652E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.6751E+00 GPa] - sigma(1 1)= -4.15937616E-01 sigma(3 2)= -3.58559460E+00 - sigma(2 2)= 3.28994060E+00 sigma(3 1)= 4.09081917E+00 - sigma(3 3)= 1.11514456E+01 sigma(2 1)= -9.60162491E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -4.7429531138618177E+00 Hartree Energy of the elastic part : 4.5190524628707697E-05 Hartree Energy of the fitted coefficient : 1.5043257404030199E+00 Hartree >>>>>>>>> Etotal= -4.70058868841442E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.08493709E-05 sigma(3 2)= -1.33473997E-04 sigma(2 2)= 1.09789591E-04 sigma(3 1)= 1.39135075E-04 sigma(3 3)= 4.14877134E-04 sigma(2 1)= -2.95278008E-05 -Cartesian components of stress tensor (GPa) [Pressure= -4.9409E+00 GPa] - sigma(1 1)= -6.13409567E-01 sigma(3 2)= -3.92693991E+00 - sigma(2 2)= 3.23012073E+00 sigma(3 1)= 4.09349456E+00 - sigma(3 3)= 1.22061046E+01 sigma(2 1)= -8.68737748E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -5.0959607697067382E+00 Hartree Energy of the elastic part : 4.6947203323153354E-05 Hartree Energy of the fitted coefficient : 1.5161116164785473E+00 Hartree >>>>>>>>> Etotal= -4.73471069072349E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.65202391E-05 sigma(3 2)= -1.36340055E-04 sigma(2 2)= 1.06188728E-04 sigma(3 1)= 1.35716647E-04 sigma(3 3)= 4.56991172E-04 sigma(2 1)= -2.49056919E-05 -Cartesian components of stress tensor (GPa) [Pressure= -5.2630E+00 GPa] - sigma(1 1)= -7.80252241E-01 sigma(3 2)= -4.01126222E+00 - sigma(2 2)= 3.12417972E+00 sigma(3 1)= 3.99292093E+00 - sigma(3 3)= 1.34451422E+01 sigma(2 1)= -7.32750632E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -5.4724622633650020E+00 Hartree Energy of the elastic part : 4.8851592023404628E-05 Hartree Energy of the fitted coefficient : 1.5226262389181608E+00 Hartree >>>>>>>>> Etotal= -4.77170918740648E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.14382945E-05 sigma(3 2)= -1.32817172E-04 sigma(2 2)= 1.00674147E-04 sigma(3 1)= 1.29329493E-04 sigma(3 3)= 5.05434790E-04 sigma(2 1)= -1.88237132E-05 -Cartesian components of stress tensor (GPa) [Pressure= -5.6358E+00 GPa] - sigma(1 1)= -9.24946401E-01 sigma(3 2)= -3.90761546E+00 - sigma(2 2)= 2.96193516E+00 sigma(3 1)= 3.80500441E+00 - sigma(3 3)= 1.48704024E+01 sigma(2 1)= -5.53812669E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -5.8757896973544455E+00 Hartree Energy of the elastic part : 5.0995373337398867E-05 Hartree Energy of the fitted coefficient : 1.5271666225897882E+00 Hartree >>>>>>>>> Etotal= -4.81158767806013E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.60868588E-05 sigma(3 2)= -1.26724377E-04 sigma(2 2)= 9.36101837E-05 sigma(3 1)= 1.20239937E-04 sigma(3 3)= 5.60140530E-04 sigma(2 1)= -1.19027807E-05 -Cartesian components of stress tensor (GPa) [Pressure= -6.0574E+00 GPa] - sigma(1 1)= -1.06171186E+00 sigma(3 2)= -3.72835925E+00 - sigma(2 2)= 2.75410623E+00 sigma(3 1)= 3.53758048E+00 - sigma(3 3)= 1.64799006E+01 sigma(2 1)= -3.50191839E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -6.3117192344346416E+00 Hartree Energy of the elastic part : 5.3425774883642817E-05 Hartree Energy of the fitted coefficient : 1.5303361236157120E+00 Hartree >>>>>>>>> Etotal= -4.85486343862540E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.09942059E-05 sigma(3 2)= -1.22565730E-04 sigma(2 2)= 8.61380574E-05 sigma(3 1)= 1.08563898E-04 sigma(3 3)= 6.21372542E-04 sigma(2 1)= -5.39052953E-06 -Cartesian components of stress tensor (GPa) [Pressure= -6.5365E+00 GPa] - sigma(1 1)= -1.20609098E+00 sigma(3 2)= -3.60600767E+00 - sigma(2 2)= 2.53426872E+00 sigma(3 1)= 3.19405962E+00 - sigma(3 3)= 1.82814083E+01 sigma(2 1)= -1.58594828E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -6.7841480250806852E+00 Hartree Energy of the elastic part : 5.6151951070534507E-05 Hartree Energy of the fitted coefficient : 1.5310931079483134E+00 Hartree >>>>>>>>> Etotal= -4.90203034663913E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.66794496E-05 sigma(3 2)= -1.24311192E-04 sigma(2 2)= 7.93938078E-05 sigma(3 1)= 9.47919395E-05 sigma(3 3)= 6.89442165E-04 sigma(2 1)= -8.08565572E-07 -Cartesian components of stress tensor (GPa) [Pressure= -7.0822E+00 GPa] - sigma(1 1)= -1.37335659E+00 sigma(3 2)= -3.65736093E+00 - sigma(2 2)= 2.33584608E+00 sigma(3 1)= 2.78887468E+00 - sigma(3 3)= 2.02840854E+01 sigma(2 1)= -2.37888164E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -7.2934789987032831E+00 Hartree Energy of the elastic part : 5.9166567228392914E-05 Hartree Energy of the fitted coefficient : 1.5302290288436302E+00 Hartree >>>>>>>>> Etotal= -4.95304955045024E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.34993190E-05 sigma(3 2)= -1.33973984E-04 sigma(2 2)= 7.35490833E-05 sigma(3 1)= 8.02636213E-05 sigma(3 3)= 7.64084829E-04 sigma(2 1)= 8.06288510E-07 -Cartesian components of stress tensor (GPa) [Pressure= -7.6900E+00 GPa] - sigma(1 1)= -1.57400404E+00 sigma(3 2)= -3.94165004E+00 - sigma(2 2)= 2.16388837E+00 sigma(3 1)= 2.36143687E+00 - sigma(3 3)= 2.24801480E+01 sigma(2 1)= 2.37218230E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -7.8381732523124104E+00 Hartree Energy of the elastic part : 6.2478318595819967E-05 Hartree Energy of the fitted coefficient : 1.5315195604571208E+00 Hartree >>>>>>>>> Etotal= -5.00738959147467E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -6.14618505E-05 sigma(3 2)= -1.50477531E-04 sigma(2 2)= 6.76754976E-05 sigma(3 1)= 6.70457684E-05 sigma(3 3)= 8.44365632E-04 sigma(2 1)= -3.64964698E-07 -Cartesian components of stress tensor (GPa) [Pressure= -8.3416E+00 GPa] - sigma(1 1)= -1.80826977E+00 sigma(3 2)= -4.42720105E+00 - sigma(2 2)= 1.99108155E+00 sigma(3 1)= 1.97255428E+00 - sigma(3 3)= 2.48420904E+01 sigma(2 1)= -1.07376303E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -8.4168691043024388E+00 Hartree Energy of the elastic part : 6.6143911227419170E-05 Hartree Energy of the fitted coefficient : 1.5384846288805956E+00 Hartree >>>>>>>>> Etotal= -5.06456230327206E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.02391993E-05 sigma(3 2)= -1.69536563E-04 sigma(2 2)= 6.06546307E-05 sigma(3 1)= 5.70702229E-05 sigma(3 3)= 9.29383770E-04 sigma(2 1)= -2.84931375E-06 -Cartesian components of stress tensor (GPa) [Pressure= -9.0205E+00 GPa] - sigma(1 1)= -2.06650824E+00 sigma(3 2)= -4.98793705E+00 - sigma(2 2)= 1.78452054E+00 sigma(3 1)= 1.67906365E+00 - sigma(3 3)= 2.73434099E+01 sigma(2 1)= -8.38296906E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -9.0290449749123329E+00 Hartree Energy of the elastic part : 7.0282916178982115E-05 Hartree Energy of the fitted coefficient : 1.5509853983424968E+00 Hartree >>>>>>>>> Etotal= -5.12452939948637E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.94307649E-05 sigma(3 2)= -1.85184094E-04 sigma(2 2)= 5.20895052E-05 sigma(3 1)= 5.09712066E-05 sigma(3 3)= 1.01891806E-03 sigma(2 1)= -4.67264389E-06 -Cartesian components of stress tensor (GPa) [Pressure= -9.7244E+00 GPa] - sigma(1 1)= -2.33693339E+00 sigma(3 2)= -5.44830324E+00 - sigma(2 2)= 1.53252590E+00 sigma(3 1)= 1.49962442E+00 - sigma(3 3)= 2.99775992E+01 sigma(2 1)= -1.37473906E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -9.6744156347459231E+00 Hartree Energy of the elastic part : 7.5064539006744265E-05 Hartree Energy of the fitted coefficient : 1.5665227397622026E+00 Hartree >>>>>>>>> Etotal= -5.18751225316547E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.88541242E-05 sigma(3 2)= -1.92828633E-04 sigma(2 2)= 4.21567294E-05 sigma(3 1)= 4.73883966E-05 sigma(3 3)= 1.11314818E-03 sigma(2 1)= -4.46202968E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.0459E+01 GPa] - sigma(1 1)= -2.61417815E+00 sigma(3 2)= -5.67321329E+00 - sigma(2 2)= 1.24029359E+00 sigma(3 1)= 1.39421453E+00 - sigma(3 3)= 3.27499446E+01 sigma(2 1)= -1.31277423E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.0352309158728474E+01 Hartree Energy of the elastic part : 8.0672134392946468E-05 Hartree Energy of the fitted coefficient : 1.5840053511733423E+00 Hartree >>>>>>>>> Etotal= -5.25355278366307E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.86246357E-05 sigma(3 2)= -1.92450819E-04 sigma(2 2)= 3.08637014E-05 sigma(3 1)= 4.33700901E-05 sigma(3 3)= 1.21197351E-03 sigma(2 1)= -2.07904539E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.1221E+01 GPa] - sigma(1 1)= -2.90163647E+00 sigma(3 2)= -5.66209764E+00 - sigma(2 2)= 9.08041293E-01 sigma(3 1)= 1.27599189E+00 - sigma(3 3)= 3.56574857E+01 sigma(2 1)= -6.11676168E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.1061766351310851E+01 Hartree Energy of the elastic part : 8.7268579956144786E-05 Hartree Energy of the fitted coefficient : 1.6042206527427787E+00 Hartree >>>>>>>>> Etotal= -5.32247631311981E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08983824E-04 sigma(3 2)= -1.89647172E-04 sigma(2 2)= 1.79255510E-05 sigma(3 1)= 3.59447930E-05 sigma(3 3)= 1.31506865E-03 sigma(2 1)= 1.46250152E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.2004E+01 GPa] - sigma(1 1)= -3.20641426E+00 sigma(3 2)= -5.57961151E+00 - sigma(2 2)= 5.27387828E-01 sigma(3 1)= 1.05753214E+00 - sigma(3 3)= 3.86906490E+01 sigma(2 1)= 4.30282731E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.1802215012760231E+01 Hartree Energy of the elastic part : 9.4989323583479789E-05 Hartree Energy of the fitted coefficient : 1.6275044520807613E+00 Hartree >>>>>>>>> Etotal= -5.39419202725659E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.20021427E-04 sigma(3 2)= -1.92932203E-04 sigma(2 2)= 3.21873752E-06 sigma(3 1)= 2.41062381E-05 sigma(3 3)= 1.42252701E-03 sigma(2 1)= 4.56475594E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.2805E+01 GPa] - sigma(1 1)= -3.53115170E+00 sigma(3 2)= -5.67626044E+00 - sigma(2 2)= 9.46985112E-02 sigma(3 1)= 7.09229892E-01 - sigma(3 3)= 4.18521825E+01 sigma(2 1)= 1.34299734E-01 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.2574064374591295E+01 Hartree Energy of the elastic part : 1.0397247163193614E-04 Hartree Energy of the fitted coefficient : 1.6533966277841177E+00 Hartree >>>>>>>>> Etotal= -5.46878684755455E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.31541378E-04 sigma(3 2)= -2.08302925E-04 sigma(2 2)= -1.30921126E-05 sigma(3 1)= 9.79723577E-06 sigma(3 3)= 1.53503310E-03 sigma(2 1)= 5.87870079E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.3636E+01 GPa] - sigma(1 1)= -3.87008031E+00 sigma(3 2)= -6.12848261E+00 - sigma(2 2)= -3.85183187E-01 sigma(3 1)= 2.88244579E-01 - sigma(3 3)= 4.51622253E+01 sigma(2 1)= 1.72957320E-01 -------------------------------------------------------------------------------- --- Iteration: (44/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.3378620940953905E+01 Hartree Energy of the elastic part : 1.1440554591097718E-04 Hartree Energy of the fitted coefficient : 1.6819226525091855E+00 Hartree >>>>>>>>> Etotal= -5.54638885841088E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.43250333E-04 sigma(3 2)= -2.34856232E-04 sigma(2 2)= -3.06966600E-05 sigma(3 1)= -3.25124458E-06 sigma(3 3)= 1.65347797E-03 sigma(2 1)= 5.04985233E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.4510E+01 GPa] - sigma(1 1)= -4.21456959E+00 sigma(3 2)= -6.90970774E+00 - sigma(2 2)= -9.03126767E-01 sigma(3 1)= -9.56549019E-02 - sigma(3 3)= 4.86469933E+01 sigma(2 1)= 1.48571760E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.4217321635572967E+01 Hartree Energy of the elastic part : 1.2655111726083304E-04 Hartree Energy of the fitted coefficient : 1.7133222291824051E+00 Hartree >>>>>>>>> Etotal= -5.62711775564833E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.55077326E-04 sigma(3 2)= -2.65406343E-04 sigma(2 2)= -4.91225389E-05 sigma(3 1)= -1.23469835E-05 sigma(3 3)= 1.77863204E-03 sigma(2 1)= 2.77047937E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.5440E+01 GPa] - sigma(1 1)= -4.56253167E+00 sigma(3 2)= -7.80852289E+00 - sigma(2 2)= -1.44523475E+00 sigma(3 1)= -3.63260735E-01 - sigma(3 3)= 5.23291523E+01 sigma(2 1)= 8.15103035E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.5090902114639499E+01 Hartree Energy of the elastic part : 1.4072758906471050E-04 Hartree Energy of the fitted coefficient : 1.7472297382460162E+00 Hartree >>>>>>>>> Etotal= -5.71108363500144E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.67211127E-04 sigma(3 2)= -2.92342592E-04 sigma(2 2)= -6.79302281E-05 sigma(3 1)= -1.80424233E-05 sigma(3 3)= 1.91091671E-03 sigma(2 1)= 7.48492598E-08 -Cartesian components of stress tensor (GPa) [Pressure= -1.6434E+01 GPa] - sigma(1 1)= -4.91952037E+00 sigma(3 2)= -8.60101456E+00 - sigma(2 2)= -1.99857597E+00 sigma(3 1)= -5.30826330E-01 - sigma(3 3)= 5.62211011E+01 sigma(2 1)= 2.20214088E-03 -------------------------------------------------------------------------------- --- 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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.5999146800946516E+01 Hartree Energy of the elastic part : 1.5725919402493604E-04 Hartree Energy of the fitted coefficient : 1.7828002849050320E+00 Hartree >>>>>>>>> Etotal= -5.79834939580575E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.79864887E-04 sigma(3 2)= -3.13931124E-04 sigma(2 2)= -8.70913041E-05 sigma(3 1)= -2.35236143E-05 sigma(3 3)= 2.05027662E-03 sigma(2 1)= -2.35072296E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.7489E+01 GPa] - sigma(1 1)= -5.29180677E+00 sigma(3 2)= -9.23617098E+00 - sigma(2 2)= -2.56231420E+00 sigma(3 1)= -6.92088512E-01 - sigma(3 3)= 6.03212106E+01 sigma(2 1)= -6.91606455E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.6941363718431749E+01 Hartree Energy of the elastic part : 1.7643901225108041E-04 Hartree Energy of the fitted coefficient : 1.8188787510316839E+00 Hartree >>>>>>>>> Etotal= -5.88896132295978E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.93154065E-04 sigma(3 2)= -3.34986332E-04 sigma(2 2)= -1.06877595E-04 sigma(3 1)= -3.14905217E-05 sigma(3 3)= 2.19641433E-03 sigma(2 1)= -4.30901938E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.8598E+01 GPa] - sigma(1 1)= -5.68278784E+00 sigma(3 2)= -9.85563649E+00 - sigma(2 2)= -3.14444689E+00 sigma(3 1)= -9.26482979E-01 - sigma(3 3)= 6.46207298E+01 sigma(2 1)= -1.26775706E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.7917150489672824E+01 Hartree Energy of the elastic part : 1.9853824641762410E-04 Hartree Energy of the fitted coefficient : 1.8544750701666217E+00 Hartree >>>>>>>>> Etotal= -5.98297815824698E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.07130028E-04 sigma(3 2)= -3.60966844E-04 sigma(2 2)= -1.27483269E-04 sigma(3 1)= -4.15892427E-05 sigma(3 3)= 2.34912763E-03 sigma(2 1)= -5.88515824E-06 -Cartesian components of stress tensor (GPa) [Pressure= -1.9756E+01 GPa] - sigma(1 1)= -6.09397479E+00 sigma(3 2)= -1.06200094E+01 - sigma(2 2)= -3.75068663E+00 sigma(3 1)= -1.22359756E+00 - sigma(3 3)= 6.91137095E+01 sigma(2 1)= -1.73147304E-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 : -4.3767304701210001E+01 Hartree Energy of the ifc part : -1.8926772504220708E+01 Hartree Energy of the elastic part : 2.2384597856862394E-04 Hartree Energy of the fitted coefficient : 1.8894481225896411E+00 Hartree >>>>>>>>> Etotal= -6.08044052368625E+01 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.21774844E-04 sigma(3 2)= -3.91794640E-04 sigma(2 2)= -1.48931886E-04 sigma(3 1)= -5.12800899E-05 sigma(3 3)= 2.50841647E-03 sigma(2 1)= -7.21660383E-06 -Cartesian components of stress tensor (GPa) [Pressure= -2.0965E+01 GPa] - sigma(1 1)= -6.52484008E+00 sigma(3 2)= -1.15269943E+01 - sigma(2 2)= -4.38172663E+00 sigma(3 1)= -1.50871208E+00 - sigma(3 3)= 7.38001480E+01 sigma(2 1)= -2.12319779E-01 -------------------------------------------------------------------------------- ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 1.8 wall= 1.8 ================================================================================ +Total cpu time 1.780 and wall time 1.785 sec multibinit : the run completed succesfully.