****************************************************************************************** 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/t09.ddb.in to initialize the multibinit input ================================================================================ -outvars_multibinit: echo values of input variables ---------------------- Flags : ifcflag 1 prt_model 1 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 1 dipdip_range 2 2 2 dipdip_prt 1 ifcana 0 ifcout 2000000 natifc 4 atifc 1 2 3 4 Description of grid 1 : brav 1 ngqpt 1 1 1 nqshft 1 q1shft 0.00000000E+00 0.00000000E+00 0.00000000E+00 First list of wavevector (reduced coord.) : nph1l 8 qph1l 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.000E+00 0.00000000E+00 0.00000000E+00 5.00000000E-01 1.000E+00 0.00000000E+00 5.00000000E-01 0.00000000E+00 1.000E+00 0.00000000E+00 5.00000000E-01 5.00000000E-01 1.000E+00 5.00000000E-01 0.00000000E+00 0.00000000E+00 1.000E+00 5.00000000E-01 0.00000000E+00 5.00000000E-01 1.000E+00 5.00000000E-01 5.00000000E-01 0.00000000E+00 1.000E+00 5.00000000E-01 5.00000000E-01 5.00000000E-01 1.000E+00 ================================================================================ Read the DDB information of the reference system and perform some checks ==== Info on the Cryst% object ==== Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1): R(1)= 6.5289350 3.7694824 0.0000000 G(1)= 0.0765822 0.1326442 0.0000000 R(2)= -6.5289350 3.7694824 0.0000000 G(2)= -0.0765822 0.1326442 0.0000000 R(3)= 0.0000000 0.0000000 12.2777954 G(3)= 0.0000000 0.0000000 0.0814478 Unit cell volume ucvol= 6.0433042E+02 bohr^3 Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees Time-reversal symmetry is present Reduced atomic positions [iatom, xred, symbol]: 1) 0.3333333 0.6666667 0.0000000 Al 2) 0.6666667 0.3333333 0.5000000 Al 3) 0.3333333 0.6666667 0.3760859 As 4) 0.6666667 0.3333333 0.8760859 As DDB file with 3 blocks has been read. ================================================================================ Extraction of the energy of the structure (unit: Hartree) Energy = -1.714517662200E+01 ================================================================================ Dielectric Tensor and Effective Charges anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma, and impose the ASR on the effective charges The violation of the charge neutrality conditions by the effective charges is as follows : atom electric field displacement direction 1 1 -11.324213 0.000000 1 2 -0.000000 0.000000 1 3 -0.000000 0.000000 2 1 -0.000000 0.000000 2 2 -11.324213 0.000000 2 3 0.000000 0.000000 3 1 0.000000 0.000000 3 2 0.000000 0.000000 3 3 1.323019 0.000000 Effective charge tensors after imposition of the charge neutrality (if requested by user), and eventual restriction to some part : atom displacement 1 1 3.872124E+00 2.346465E-16 6.925642E-30 1 2 8.088434E-16 3.872124E+00 -1.853860E-29 1 3 2.136449E-29 1.665197E-29 2.012522E+00 2 1 3.872124E+00 9.860928E-17 4.407227E-30 2 2 3.375966E-16 3.872124E+00 -5.452529E-30 2 3 2.136449E-30 1.439059E-30 2.012522E+00 3 1 -3.872124E+00 -3.886725E-16 2.455455E-29 3 2 -5.732200E-16 -3.872124E+00 2.944366E-29 3 3 -2.421309E-29 -9.662255E-30 -2.012522E+00 4 1 -3.872124E+00 5.541670E-17 -3.588742E-29 4 2 -5.732200E-16 -3.872124E+00 -5.452529E-30 4 3 7.121496E-31 -8.428775E-30 -2.012522E+00 Now, the imaginary part of the dynamical matrix is zeroed ================================================================================ Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr) Cartesian components of forces (hartree/bohr) 1 0.00000000E+00 0.00000000E+00 0.16548617E-01 2 0.00000000E+00 0.00000000E+00 0.16548617E-01 3 0.00000000E+00 0.00000000E+00 -0.18686403E-01 4 0.00000000E+00 0.00000000E+00 -0.18686403E-01 Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.78229667E-04 sigma(3 2)= 0.00000000E+00 sigma(2 2)= -1.78229667E-04 sigma(3 1)= 0.00000000E+00 sigma(3 3)= 9.10625560E-05 sigma(2 1)= 0.00000000E+00 ================================================================================ Extraction of the clamped elastic tensor (unit:10^2GPa) 1.8738298 0.4144445 0.1778547 0.0000000 0.0000000 0.0000000 0.4144445 1.8738299 0.1778547 -0.0000000 0.0000000 0.0000000 0.1780567 0.1780567 1.6603368 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3456710 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3456651 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.7296509 ================================================================================ Calculation of acoustic sum rule ================================================================================ Calculation of the interatomic forces from DDB Homogeneous q point set in the B.Z. Grid q points : 1 1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 The interatomic forces have been obtained ================================================================================ Calculation of dynamical matrix for each ph1l points Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000 Phonon energies in Hartree : 0.000000E+00 0.000000E+00 0.000000E+00 2.747757E-04 2.747757E-04 8.897209E-04 1.567048E-03 1.606060E-03 1.639399E-03 1.639399E-03 1.685452E-03 1.685452E-03 Phonon frequencies in cm-1 : - 0.000000E+00 0.000000E+00 0.000000E+00 6.030631E+01 6.030631E+01 - 1.952712E+02 3.439272E+02 3.524894E+02 3.598064E+02 3.598064E+02 - 3.699139E+02 3.699139E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000 Phonon energies in Hartree : 1.911955E-04 1.911955E-04 1.911955E-04 1.911955E-04 5.998299E-04 5.998299E-04 1.662944E-03 1.662944E-03 1.662944E-03 1.662944E-03 1.682754E-03 1.682754E-03 Phonon frequencies in cm-1 : - 4.196255E+01 4.196255E+01 4.196255E+01 4.196255E+01 1.316474E+02 - 1.316474E+02 3.649740E+02 3.649740E+02 3.649740E+02 3.649740E+02 - 3.693219E+02 3.693219E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.00000 Phonon energies in Hartree : 3.344419E-04 5.910811E-04 8.005637E-04 8.373802E-04 8.561578E-04 8.839068E-04 1.466533E-03 1.485153E-03 1.490345E-03 1.492510E-03 1.676379E-03 1.712712E-03 Phonon frequencies in cm-1 : - 7.340152E+01 1.297273E+02 1.757034E+02 1.837837E+02 1.879049E+02 - 1.939951E+02 3.218667E+02 3.259535E+02 3.270928E+02 3.275682E+02 - 3.679226E+02 3.758969E+02 Phonon wavevector (reduced coordinates) : 0.00000 0.50000 0.50000 Phonon energies in Hartree : 4.680077E-04 4.680077E-04 8.466345E-04 8.466345E-04 8.485913E-04 8.485913E-04 1.475979E-03 1.475979E-03 1.489827E-03 1.489827E-03 1.696788E-03 1.696788E-03 Phonon frequencies in cm-1 : - 1.027158E+02 1.027158E+02 1.858148E+02 1.858148E+02 1.862443E+02 - 1.862443E+02 3.239400E+02 3.239400E+02 3.269792E+02 3.269792E+02 - 3.724020E+02 3.724020E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.00000 Phonon energies in Hartree : 3.344419E-04 5.910811E-04 8.005637E-04 8.373802E-04 8.561578E-04 8.839068E-04 1.466533E-03 1.485153E-03 1.490345E-03 1.492510E-03 1.676379E-03 1.712712E-03 Phonon frequencies in cm-1 : - 7.340152E+01 1.297273E+02 1.757034E+02 1.837837E+02 1.879049E+02 - 1.939951E+02 3.218667E+02 3.259535E+02 3.270928E+02 3.275682E+02 - 3.679226E+02 3.758969E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.00000 0.50000 Phonon energies in Hartree : 4.680077E-04 4.680077E-04 8.466345E-04 8.466345E-04 8.485913E-04 8.485913E-04 1.475979E-03 1.475979E-03 1.489827E-03 1.489827E-03 1.696788E-03 1.696788E-03 Phonon frequencies in cm-1 : - 1.027158E+02 1.027158E+02 1.858148E+02 1.858148E+02 1.862443E+02 - 1.862443E+02 3.239400E+02 3.239400E+02 3.269792E+02 3.269792E+02 - 3.724020E+02 3.724020E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.00000 Phonon energies in Hartree : 3.344419E-04 5.910811E-04 8.005637E-04 8.373802E-04 8.561578E-04 8.839068E-04 1.466533E-03 1.485153E-03 1.490345E-03 1.492510E-03 1.676379E-03 1.712712E-03 Phonon frequencies in cm-1 : - 7.340152E+01 1.297273E+02 1.757034E+02 1.837837E+02 1.879049E+02 - 1.939951E+02 3.218667E+02 3.259535E+02 3.270928E+02 3.275682E+02 - 3.679226E+02 3.758969E+02 Phonon wavevector (reduced coordinates) : 0.50000 0.50000 0.50000 Phonon energies in Hartree : 4.680077E-04 4.680077E-04 8.466345E-04 8.466345E-04 8.485913E-04 8.485913E-04 1.475979E-03 1.475979E-03 1.489827E-03 1.489827E-03 1.696788E-03 1.696788E-03 Phonon frequencies in cm-1 : - 1.027158E+02 1.027158E+02 1.858148E+02 1.858148E+02 1.862443E+02 - 1.862443E+02 3.239400E+02 3.239400E+02 3.269792E+02 3.269792E+02 - 3.724020E+02 3.724020E+02 ================================================================================ Calculation of the internal-strain tensor Force-response internal strain tensor(Unit:Hartree/bohr) Atom dir strainxx strainyy strainzz strainyz strainxz strainxy 1 x 0.1283225 -0.1283225 0.0000000 -0.0000000 -0.1038841 -0.0000000 1 y -0.0000000 0.0000000 -0.0000000 -0.1038874 -0.0000000 -0.1283202 1 z -0.0626721 -0.0626721 0.1712650 0.0000000 0.0000000 -0.0000000 2 x -0.1283225 0.1283225 -0.0000000 0.0000000 -0.1038841 0.0000000 2 y -0.0000000 0.0000000 -0.0000000 -0.1038874 -0.0000000 0.1283202 2 z -0.0626721 -0.0626721 0.1712650 0.0000000 -0.0000000 -0.0000000 3 x 0.1399779 -0.1399779 -0.0000000 0.0000000 0.1038841 -0.0000000 3 y 0.0000000 -0.0000000 0.0000000 0.1038874 0.0000000 -0.1399736 3 z 0.0626721 0.0626721 -0.1712650 -0.0000000 0.0000001 0.0000000 4 x -0.1399779 0.1399779 0.0000000 -0.0000000 0.1038841 0.0000000 4 y 0.0000000 -0.0000000 0.0000000 0.1038874 0.0000000 0.1399736 4 z 0.0626721 0.0626721 -0.1712650 -0.0000000 -0.0000001 0.0000000 Bound for ifc SR: x=[ -1 1], y=[ -1 1] and z=[ -1 1] ================================================================================ Generation of new ifc dipdip is set to one, the dipole-dipole interation is recompute. Bound for ifc (LR): x=[ 0 1], y=[ 0 1] and z=[ 0 1] Computation of new dipole-dipole interaction. Impose acoustic sum rule on total ifc ================================================================================ ================================================================================ There is no file for the coefficients from polynomial fitting ================================================================================ Generation of the xml file for the model in t09_model.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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 5.0799749461919365E-30 Hartree >>>>>>>>> Etotal= -1.37161412976000E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 9.37262700E-20 sigma(3 2)= -1.98208279E-30 sigma(2 2)= 4.44364813E-20 sigma(3 1)= 1.09793352E-25 sigma(3 3)= -1.88779851E-19 sigma(2 1)= 4.77492394E-27 -Cartesian components of stress tensor (GPa) [Pressure= 4.9640E-16 GPa] - sigma(1 1)= 2.75752160E-15 sigma(3 2)= -5.83148791E-26 - sigma(2 2)= 1.30736620E-15 sigma(3 1)= 3.23023139E-21 - sigma(3 3)= -5.55409404E-15 sigma(2 1)= 1.40483089E-22 -------------------------------------------------------------------------------- --- 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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.1270029903724431E-03 Hartree >>>>>>>>> Etotal= -1.37159285973010E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 8.99656211E-07 sigma(3 2)= -1.96724119E-06 sigma(2 2)= -1.01552910E-06 sigma(3 1)= 1.76271773E-07 sigma(3 3)= -9.65396580E-07 sigma(2 1)= 1.99572515E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.0604E-02 GPa] - sigma(1 1)= 2.64687951E-02 sigma(3 2)= -5.78782243E-02 - sigma(2 2)= -2.98778925E-02 sigma(3 1)= 5.18609374E-03 - sigma(3 3)= -2.84029432E-02 sigma(2 1)= 5.87162511E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 8.4482497751835698E-03 Hartree >>>>>>>>> Etotal= -1.37152964726225E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.39990795E-06 sigma(3 2)= -3.83979426E-06 sigma(2 2)= -2.94911301E-06 sigma(3 1)= 3.27714959E-07 sigma(3 3)= -2.34601555E-06 sigma(2 1)= 4.05779053E-06 -Cartesian components of stress tensor (GPa) [Pressure= 3.8200E-02 GPa] - sigma(1 1)= 4.11867068E-02 sigma(3 2)= -1.12970628E-01 - sigma(2 2)= -8.67658856E-02 sigma(3 1)= 9.64170536E-03 - sigma(3 3)= -6.90221489E-02 sigma(2 1)= 1.19384299E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8780403500102866E-02 Hartree >>>>>>>>> Etotal= -1.37142632572500E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.50489113E-06 sigma(3 2)= -5.58874821E-06 sigma(2 2)= -5.75011958E-06 sigma(3 1)= 4.50038580E-07 sigma(3 3)= -4.11826052E-06 sigma(2 1)= 6.15041893E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.2021E-02 GPa] - sigma(1 1)= 4.42754182E-02 sigma(3 2)= -1.64426621E-01 - sigma(2 2)= -1.69174330E-01 sigma(3 1)= 1.32405899E-02 - sigma(3 3)= -1.21163387E-01 sigma(2 1)= 1.80951542E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 3.2804670327014916E-02 Hartree >>>>>>>>> Etotal= -1.37128608305673E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.22975178E-06 sigma(3 2)= -7.18436659E-06 sigma(2 2)= -9.33438686E-06 sigma(3 1)= 5.38075260E-07 sigma(3 3)= -6.24678986E-06 sigma(2 1)= 8.22922388E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.4074E-01 GPa] - sigma(1 1)= 3.61805405E-02 sigma(3 2)= -2.11371327E-01 - sigma(2 2)= -2.74627097E-01 sigma(3 1)= 1.58307180E-02 - sigma(3 3)= -1.83786872E-01 sigma(2 1)= 2.42112085E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 5.0048211254912343E-02 Hartree >>>>>>>>> Etotal= -1.37111364764745E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 6.01528494E-07 sigma(3 2)= -8.59573463E-06 sigma(2 2)= -1.35797189E-05 sigma(3 1)= 5.85875382E-07 sigma(3 3)= -8.68209141E-06 sigma(2 1)= 1.02401984E-05 -Cartesian components of stress tensor (GPa) [Pressure= 2.1242E-01 GPa] - sigma(1 1)= 1.76975763E-02 sigma(3 2)= -2.52895201E-01 - sigma(2 2)= -3.99529055E-01 sigma(3 1)= 1.72370459E-02 - sigma(3 3)= -2.55435905E-01 sigma(2 1)= 3.01276989E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 6.9861838571722013E-02 Hartree >>>>>>>>> Etotal= -1.37091551137428E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.39624260E-07 sigma(3 2)= -9.79100458E-06 sigma(2 2)= -1.83206991E-05 sigma(3 1)= 5.86987411E-07 sigma(3 3)= -1.13575575E-05 sigma(2 1)= 1.21192594E-05 -Cartesian components of stress tensor (GPa) [Pressure= 2.9439E-01 GPa] - sigma(1 1)= -9.99208901E-03 sigma(3 2)= -2.88061252E-01 - sigma(2 2)= -5.39013487E-01 sigma(3 1)= 1.72697630E-02 - sigma(3 3)= -3.34150823E-01 sigma(2 1)= 3.56560861E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 9.1400572842002467E-02 Hartree >>>>>>>>> Etotal= -1.37070012403158E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.53931344E-06 sigma(3 2)= -1.07385143E-05 sigma(2 2)= -2.33445232E-05 sigma(3 1)= 5.35032077E-07 sigma(3 3)= -1.41866641E-05 sigma(2 1)= 1.37929875E-05 -Cartesian components of stress tensor (GPa) [Pressure= 3.8316E-01 GPa] - sigma(1 1)= -4.52881575E-02 sigma(3 2)= -3.15937944E-01 - sigma(2 2)= -6.86819470E-01 sigma(3 1)= 1.57411845E-02 - sigma(3 3)= -4.17385997E-01 sigma(2 1)= 4.05803633E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.1361927743646047E-01 Hartree >>>>>>>>> Etotal= -1.37047793698564E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.92869692E-06 sigma(3 2)= -1.14090942E-05 sigma(2 2)= -2.83909297E-05 sigma(3 1)= 4.24687113E-07 sigma(3 3)= -1.70614617E-05 sigma(2 1)= 1.51815000E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.7447E-01 GPa] - sigma(1 1)= -8.61652238E-02 sigma(3 2)= -3.35667085E-01 - sigma(2 2)= -8.35289850E-01 sigma(3 1)= 1.24947241E-02 - sigma(3 3)= -5.01965448E-01 sigma(2 1)= 4.46655074E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.3530208986098496E-01 Hartree >>>>>>>>> Etotal= -1.37026110886139E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -4.42642731E-06 sigma(3 2)= -1.17797572E-05 sigma(2 2)= -3.31608293E-05 sigma(3 1)= 2.53142516E-07 sigma(3 3)= -1.98543458E-05 sigma(2 1)= 1.62045144E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.6333E-01 GPa] - sigma(1 1)= -1.30229966E-01 sigma(3 2)= -3.46572365E-01 - sigma(2 2)= -9.75625116E-01 sigma(3 1)= 7.44770868E-03 - sigma(3 3)= -5.84134922E-01 sigma(2 1)= 4.76753193E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.5514721090102868E-01 Hartree >>>>>>>>> Etotal= -1.37006265765099E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.94418404E-06 sigma(3 2)= -1.18385339E-05 sigma(2 2)= -3.73387378E-05 sigma(3 1)= 2.19080074E-08 sigma(3 3)= -2.24255491E-05 sigma(2 1)= 1.67912250E-05 -Cartesian components of stress tensor (GPa) [Pressure= 6.4440E-01 GPa] - sigma(1 1)= -1.74883903E-01 sigma(3 2)= -3.48301634E-01 - sigma(2 2)= -1.09854341E+00 sigma(3 1)= 6.44555722E-04 - sigma(3 3)= -6.59782323E-01 sigma(2 1)= 4.94014813E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.7191940437161948E-01 Hartree >>>>>>>>> Etotal= -1.36989493571628E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.39661932E-06 sigma(3 2)= -1.15894322E-05 sigma(2 2)= -4.06315654E-05 sigma(3 1)= -2.61459106E-07 sigma(3 3)= -2.46381068E-05 sigma(2 1)= 1.68931890E-05 -Cartesian components of stress tensor (GPa) [Pressure= 7.1264E-01 GPa] - sigma(1 1)= -2.17616017E-01 sigma(3 2)= -3.40972811E-01 - sigma(2 2)= -1.19542172E+00 sigma(3 1)= -7.69239119E-03 - sigma(3 3)= -7.24878005E-01 sigma(2 1)= 4.97014697E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8465422807885712E-01 Hartree >>>>>>>>> Etotal= -1.36976758747921E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.71466376E-06 sigma(3 2)= -1.10556535E-05 sigma(2 2)= -4.28191105E-05 sigma(3 1)= -5.82456626E-07 sigma(3 3)= -2.63792993E-05 sigma(2 1)= 1.64970853E-05 -Cartesian components of stress tensor (GPa) [Pressure= 7.6409E-01 GPa] - sigma(1 1)= -2.56394217E-01 sigma(3 2)= -3.25268502E-01 - sigma(2 2)= -1.25978151E+00 sigma(3 1)= -1.71364627E-02 - sigma(3 3)= -7.76105650E-01 sigma(2 1)= 4.85360924E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.9285762667681050E-01 Hartree >>>>>>>>> Etotal= -1.36968555349323E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -9.85846083E-06 sigma(3 2)= -1.02790457E-05 sigma(2 2)= -4.38017842E-05 sigma(3 1)= -9.20336207E-07 sigma(3 3)= -2.75832358E-05 sigma(2 1)= 1.56322646E-05 -Cartesian components of stress tensor (GPa) [Pressure= 7.9676E-01 GPa] - sigma(1 1)= -2.90045883E-01 sigma(3 2)= -3.02419913E-01 - sigma(2 2)= -1.28869277E+00 sigma(3 1)= -2.70772215E-02 - sigma(3 3)= -8.11526678E-01 sigma(2 1)= 4.59917026E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.9662113884988003E-01 Hartree >>>>>>>>> Etotal= -1.36964791837150E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.08246695E-05 sigma(3 2)= -9.31499588E-06 sigma(2 2)= -4.36259736E-05 sigma(3 1)= -1.25061000E-06 sigma(3 3)= -2.82461637E-05 sigma(2 1)= 1.43686200E-05 -Cartesian components of stress tensor (GPa) [Pressure= 8.1101E-01 GPa] - sigma(1 1)= -3.18472719E-01 sigma(3 2)= -2.74056595E-01 - sigma(2 2)= -1.28352024E+00 sigma(3 1)= -3.67942102E-02 - sigma(3 3)= -8.31030688E-01 sigma(2 1)= 4.22739325E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.9659751436755107E-01 Hartree >>>>>>>>> Etotal= -1.36964815461632E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.16445378E-05 sigma(3 2)= -8.22416537E-06 sigma(2 2)= -4.24743469E-05 sigma(3 1)= -1.54865687E-06 sigma(3 3)= -2.84278037E-05 sigma(2 1)= 1.28042951E-05 -Cartesian components of stress tensor (GPa) [Pressure= 8.0954E-01 GPa] - sigma(1 1)= -3.42594072E-01 sigma(3 2)= -2.41963258E-01 - sigma(2 2)= -1.24963822E+00 sigma(3 1)= -4.55630504E-02 - sigma(3 3)= -8.36374719E-01 sigma(2 1)= 3.76715306E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.9384697614370777E-01 Hartree >>>>>>>>> Etotal= -1.36967565999856E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.23735009E-05 sigma(3 2)= -7.06404768E-06 sigma(2 2)= -4.06249254E-05 sigma(3 1)= -1.79312537E-06 sigma(3 3)= -2.82384472E-05 sigma(2 1)= 1.10476869E-05 -Cartesian components of stress tensor (GPa) [Pressure= 7.9669E-01 GPa] - sigma(1 1)= -3.64040905E-01 sigma(3 2)= -2.07831423E-01 - sigma(2 2)= -1.19522637E+00 sigma(3 1)= -5.27555610E-02 - sigma(3 3)= -8.30803660E-01 sigma(2 1)= 3.25034115E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8962173995497103E-01 Hartree >>>>>>>>> Etotal= -1.36971791236045E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.30768217E-05 sigma(3 2)= -5.88303676E-06 sigma(2 2)= -3.83964829E-05 sigma(3 1)= -1.96806189E-06 sigma(3 3)= -2.78179778E-05 sigma(2 1)= 9.20027542E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.7761E-01 GPa] - sigma(1 1)= -3.84733312E-01 sigma(3 2)= -1.73084888E-01 - sigma(2 2)= -1.12966334E+00 sigma(3 1)= -5.79023701E-02 - sigma(3 3)= -8.18433024E-01 sigma(2 1)= 2.70681402E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8516547360177485E-01 Hartree >>>>>>>>> Etotal= -1.36976247502398E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.38163209E-05 sigma(3 2)= -4.71798808E-06 sigma(2 2)= -3.60992542E-05 sigma(3 1)= -2.06348871E-06 sigma(3 3)= -2.73147806E-05 sigma(2 1)= 7.34490863E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.5740E-01 GPa] - sigma(1 1)= -4.06490126E-01 sigma(3 2)= -1.38807978E-01 - sigma(2 2)= -1.06207655E+00 sigma(3 1)= -6.07099237E-02 - sigma(3 3)= -8.03628454E-01 sigma(2 1)= 2.16094636E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8157223259214242E-01 Hartree >>>>>>>>> Etotal= -1.36979840743408E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.46410805E-05 sigma(3 2)= -3.59463481E-06 sigma(2 2)= -3.40014144E-05 sigma(3 1)= -2.07485222E-06 sigma(3 3)= -2.68697700E-05 sigma(2 1)= 5.54059337E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.4055E-01 GPa] - sigma(1 1)= -4.30755389E-01 sigma(3 2)= -1.05757789E-01 - sigma(2 2)= -1.00035598E+00 sigma(3 1)= -6.10442495E-02 - sigma(3 3)= -7.90535793E-01 sigma(2 1)= 1.63009857E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.7971033842552320E-01 Hartree >>>>>>>>> Etotal= -1.36981702637574E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.55824300E-05 sigma(3 2)= -2.52957141E-06 sigma(2 2)= -3.23120458E-05 sigma(3 1)= -2.00199224E-06 sigma(3 3)= -2.66067753E-05 sigma(2 1)= 3.82229979E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.3063E-01 GPa] - sigma(1 1)= -4.58450842E-01 sigma(3 2)= -7.44225479E-02 - sigma(2 2)= -9.50653048E-01 sigma(3 1)= -5.89006352E-02 - sigma(3 3)= -7.82798224E-01 sigma(2 1)= 1.12455923E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8019385290118362E-01 Hartree >>>>>>>>> Etotal= -1.36981219123099E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.66520699E-05 sigma(3 2)= -1.53270186E-06 sigma(2 2)= -3.11758941E-05 sigma(3 1)= -1.84815115E-06 sigma(3 3)= -2.66278862E-05 sigma(2 1)= 2.20359156E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.3019E-01 GPa] - sigma(1 1)= -4.89920728E-01 sigma(3 2)= -4.50936381E-02 - sigma(2 2)= -9.17226316E-01 sigma(3 1)= -5.43744751E-02 - sigma(3 3)= -7.83419329E-01 sigma(2 1)= 6.48318912E-02 -------------------------------------------------------------------------------- --- Iteration: (23/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8337939672229112E-01 Hartree >>>>>>>>> Etotal= -1.36978033579278E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.78419253E-05 sigma(3 2)= -6.09532658E-07 sigma(2 2)= -3.06742822E-05 sigma(3 1)= -1.61930051E-06 sigma(3 3)= -2.70115138E-05 sigma(2 1)= 6.80397810E-07 -Cartesian components of stress tensor (GPa) [Pressure= 7.4070E-01 GPa] - sigma(1 1)= -5.24927478E-01 sigma(3 2)= -1.79330669E-02 - sigma(2 2)= -9.02468387E-01 sigma(3 1)= -4.76414578E-02 - sigma(3 3)= -7.94706040E-01 sigma(2 1)= 2.00179913E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.8937080045774202E-01 Hartree >>>>>>>>> Etotal= -1.36972042175542E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.91246933E-05 sigma(3 2)= 2.36892736E-07 sigma(2 2)= -3.08279243E-05 sigma(3 1)= -1.32387277E-06 sigma(3 3)= -2.78111546E-05 sigma(2 1)= -7.64917485E-07 -Cartesian components of stress tensor (GPa) [Pressure= 7.6263E-01 GPa] - sigma(1 1)= -5.62667809E-01 sigma(3 2)= 6.96962375E-03 - sigma(2 2)= -9.06988695E-01 sigma(3 1)= -3.89496751E-02 - sigma(3 3)= -8.18232281E-01 sigma(2 1)= -2.25046456E-02 -------------------------------------------------------------------------------- --- Iteration: (25/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.9802131144645280E-01 Hartree >>>>>>>>> Etotal= -1.36963391664554E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.04545875E-05 sigma(3 2)= 1.00437762E-06 sigma(2 2)= -3.15992749E-05 sigma(3 1)= -9.72876802E-07 sigma(3 3)= -2.90534302E-05 sigma(2 1)= -2.15931431E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.9542E-01 GPa] - sigma(1 1)= -6.01794639E-01 sigma(3 2)= 2.95498049E-02 - sigma(2 2)= -9.29682608E-01 sigma(3 1)= -2.86230189E-02 - sigma(3 3)= -8.54781283E-01 sigma(2 1)= -6.35292098E-02 -------------------------------------------------------------------------------- --- Iteration: (26/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.0892986958614582E-01 Hartree >>>>>>>>> Etotal= -1.36952483106414E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.17682935E-05 sigma(3 2)= 1.69013302E-06 sigma(2 2)= -3.28937445E-05 sigma(3 1)= -5.80312006E-07 sigma(3 3)= -3.07345853E-05 sigma(2 1)= -3.53430580E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.3748E-01 GPa] - sigma(1 1)= -6.40445197E-01 sigma(3 2)= 4.97254220E-02 - sigma(2 2)= -9.67767212E-01 sigma(3 1)= -1.70733658E-02 - sigma(3 3)= -9.04242567E-01 sigma(2 1)= -1.03982849E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.2143433671468690E-01 Hartree >>>>>>>>> Etotal= -1.36939978639285E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.29866106E-05 sigma(3 2)= 2.28937240E-06 sigma(2 2)= -3.45606193E-05 sigma(3 1)= -1.63729633E-07 sigma(3 3)= -3.28153007E-05 sigma(2 1)= -4.92004587E-06 -Cartesian components of stress tensor (GPa) [Pressure= 8.8619E-01 GPa] - sigma(1 1)= -6.76289318E-01 sigma(3 2)= 6.73556500E-02 - sigma(2 2)= -1.01680835E+00 sigma(3 1)= -4.81709130E-03 - sigma(3 3)= -9.65459315E-01 sigma(2 1)= -1.44752723E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.3461155758974053E-01 Hartree >>>>>>>>> Etotal= -1.36926801418410E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.40176766E-05 sigma(3 2)= 2.79387738E-06 sigma(2 2)= -3.63960385E-05 sigma(3 1)= 2.55317071E-07 sigma(3 3)= -3.52146073E-05 sigma(2 1)= -6.33769341E-06 -Cartesian components of stress tensor (GPa) [Pressure= 9.3783E-01 GPa] - sigma(1 1)= -7.06624321E-01 sigma(3 2)= 8.21986965E-02 - sigma(2 2)= -1.07080824E+00 sigma(3 1)= 7.51168631E-03 - sigma(3 3)= -1.03604934E+00 sigma(2 1)= -1.86461346E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.4730194281365350E-01 Hartree >>>>>>>>> Etotal= -1.36914111033186E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.47629597E-05 sigma(3 2)= 3.19065329E-06 sigma(2 2)= -3.81519012E-05 sigma(3 1)= 6.51345356E-07 sigma(3 3)= -3.78051023E-05 sigma(2 1)= -7.78997045E-06 -Cartesian components of stress tensor (GPa) [Pressure= 9.8776E-01 GPa] - sigma(1 1)= -7.28551306E-01 sigma(3 2)= 9.38722450E-02 - sigma(2 2)= -1.12246750E+00 sigma(3 1)= 1.91632388E-02 - sigma(3 3)= -1.11226432E+00 sigma(2 1)= -2.29188805E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.5818213124311129E-01 Hartree >>>>>>>>> Etotal= -1.36903230844757E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.51270541E-05 sigma(3 2)= 3.46108609E-06 sigma(2 2)= -3.95554022E-05 sigma(3 1)= 9.96084630E-07 sigma(3 3)= -4.04133935E-05 sigma(2 1)= -9.25104790E-06 -Cartesian components of stress tensor (GPa) [Pressure= 1.0307E+00 GPa] - sigma(1 1)= -7.39263329E-01 sigma(3 2)= 1.01828651E-01 - sigma(2 2)= -1.16375992E+00 sigma(3 1)= 2.93058167E-02 - sigma(3 3)= -1.18900289E+00 sigma(2 1)= -2.72175180E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.6590580967539146E-01 Hartree >>>>>>>>> Etotal= -1.36895507166325E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.50312637E-05 sigma(3 2)= 3.58133258E-06 sigma(2 2)= -4.03424436E-05 sigma(3 1)= 1.26117888E-06 sigma(3 3)= -4.28307922E-05 sigma(2 1)= -1.06587920E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.0612E+00 GPa] - sigma(1 1)= -7.36445080E-01 sigma(3 2)= 1.05366425E-01 - sigma(2 2)= -1.18691547E+00 sigma(3 1)= 3.71051575E-02 - sigma(3 3)= -1.26012520E+00 sigma(2 1)= -3.13592436E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.6931043903640739E-01 Hartree >>>>>>>>> Etotal= -1.36892102536964E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.44287838E-05 sigma(3 2)= 3.52474841E-06 sigma(2 2)= -4.03027049E-05 sigma(3 1)= 1.42246617E-06 sigma(3 3)= -4.48377737E-05 sigma(2 1)= -1.19140742E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.0745E+00 GPa] - sigma(1 1)= -7.18719513E-01 sigma(3 2)= 1.03701661E-01 - sigma(2 2)= -1.18574632E+00 sigma(3 1)= 4.18503925E-02 - sigma(3 3)= -1.31917262E+00 sigma(2 1)= -3.50524105E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.6764624559078609E-01 Hartree >>>>>>>>> Etotal= -1.36893766730409E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.33167735E-05 sigma(3 2)= 3.26659765E-06 sigma(2 2)= -3.93253577E-05 sigma(3 1)= 1.46492279E-06 sigma(3 3)= -4.62400699E-05 sigma(2 1)= -1.28913138E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.0678E+00 GPa] - sigma(1 1)= -6.86003045E-01 sigma(3 2)= 9.61066047E-02 - sigma(2 2)= -1.15699177E+00 sigma(3 1)= 4.30995092E-02 - sigma(3 3)= -1.36042960E+00 sigma(2 1)= -3.79275483E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.6074648988016647E-01 Hartree >>>>>>>>> Etotal= -1.36900666486120E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.17398788E-05 sigma(3 2)= 2.79004537E-06 sigma(2 2)= -3.74278690E-05 sigma(3 1)= 1.38647672E-06 sigma(3 3)= -4.69062099E-05 sigma(2 1)= -1.34601500E-05 -Cartesian components of stress tensor (GPa) [Pressure= 1.0403E+00 GPa] - sigma(1 1)= -6.39609208E-01 sigma(3 2)= 8.20859549E-02 - sigma(2 2)= -1.10116574E+00 sigma(3 1)= 4.07915466E-02 - sigma(3 3)= -1.38002811E+00 sigma(2 1)= -3.96011219E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.4906301728003052E-01 Hartree >>>>>>>>> Etotal= -1.36912349958720E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.97826104E-05 sigma(3 2)= 2.09127007E-06 sigma(2 2)= -3.47537739E-05 sigma(3 1)= 1.19893614E-06 sigma(3 3)= -4.67920585E-05 sigma(2 1)= -1.35117864E-05 -Cartesian components of stress tensor (GPa) [Pressure= 9.9373E-01 GPa] - sigma(1 1)= -5.82024395E-01 sigma(3 2)= 6.15272794E-02 - sigma(2 2)= -1.02249116E+00 sigma(3 1)= 3.52739132E-02 - sigma(3 3)= -1.37666966E+00 sigma(2 1)= -3.97530415E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.3355050988860676E-01 Hartree >>>>>>>>> Etotal= -1.36927862466111E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.75532432E-05 sigma(3 2)= 1.18159240E-06 sigma(2 2)= -3.15394853E-05 sigma(3 1)= 9.25569630E-07 sigma(3 3)= -4.59427863E-05 sigma(2 1)= -1.29801511E-05 -Cartesian components of stress tensor (GPa) [Pressure= 9.3201E-01 GPa] - sigma(1 1)= -5.16434158E-01 sigma(3 2)= 3.47636427E-02 - sigma(2 2)= -9.27923539E-01 sigma(3 1)= 2.72311941E-02 - sigma(3 3)= -1.35168321E+00 sigma(2 1)= -3.81889166E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 2.1545554995193925E-01 Hartree >>>>>>>>> Etotal= -1.36945957426048E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.51656390E-05 sigma(3 2)= 8.60029495E-08 sigma(2 2)= -2.80649422E-05 sigma(3 1)= 5.96521916E-07 sigma(3 3)= -4.44740311E-05 sigma(2 1)= -1.18509333E-05 -Cartesian components of stress tensor (GPa) [Pressure= 8.6012E-01 GPa] - sigma(1 1)= -4.46188430E-01 sigma(3 2)= 2.53029371E-03 - sigma(2 2)= -8.25698969E-01 sigma(3 1)= 1.75502777E-02 - sigma(3 3)= -1.30847095E+00 sigma(2 1)= -3.48666436E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.9609691113987432E-01 Hartree >>>>>>>>> Etotal= -1.36965316064860E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.27249452E-05 sigma(3 2)= -1.16079467E-06 sigma(2 2)= -2.46069863E-05 sigma(3 1)= 2.43977980E-07 sigma(3 3)= -4.25428206E-05 sigma(2 1)= -1.01582788E-05 -Cartesian components of stress tensor (GPa) [Pressure= 7.8333E-01 GPa] - sigma(1 1)= -3.74380751E-01 sigma(3 2)= -3.41517524E-02 - sigma(2 2)= -7.23962410E-01 sigma(3 1)= 7.17807879E-03 - sigma(3 3)= -1.25165278E+00 sigma(2 1)= -2.98866830E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.7670013426506934E-01 Hartree >>>>>>>>> Etotal= -1.36984712841735E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -1.03197450E-05 sigma(3 2)= -2.51899335E-06 sigma(2 2)= -2.14073770E-05 sigma(3 1)= -1.01500519E-07 sigma(3 3)= -4.03196147E-05 sigma(2 1)= -7.97397586E-06 -Cartesian components of stress tensor (GPa) [Pressure= 7.0656E-01 GPa] - sigma(1 1)= -3.03617328E-01 sigma(3 2)= -7.41113306E-02 - sigma(2 2)= -6.29826671E-01 sigma(3 1)= -2.98624788E-03 - sigma(3 3)= -1.18624382E+00 sigma(2 1)= -2.34602430E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.5830537890025498E-01 Hartree >>>>>>>>> Etotal= -1.37003107597100E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -8.01999865E-06 sigma(3 2)= -3.94753399E-06 sigma(2 2)= -1.86574423E-05 sigma(3 1)= -4.13025161E-07 sigma(3 3)= -3.79679305E-05 sigma(2 1)= -5.39478784E-06 -Cartesian components of stress tensor (GPa) [Pressure= 6.3398E-01 GPa] - sigma(1 1)= -2.35956467E-01 sigma(3 2)= -1.16140440E-01 - sigma(2 2)= -5.48920810E-01 sigma(3 1)= -1.21516177E-02 - sigma(3 3)= -1.11705489E+00 sigma(2 1)= -1.58720111E-01 -------------------------------------------------------------------------------- --- 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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.4173583529609549E-01 Hartree >>>>>>>>> Etotal= -1.37019677140704E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -5.87866732E-06 sigma(3 2)= -5.40663274E-06 sigma(2 2)= -1.64951978E-05 sigma(3 1)= -6.68096705E-07 sigma(3 3)= -3.56326204E-05 sigma(2 1)= -2.53160193E-06 -Cartesian components of stress tensor (GPa) [Pressure= 5.6887E-01 GPa] - sigma(1 1)= -1.72956335E-01 sigma(3 2)= -1.59068600E-01 - sigma(2 2)= -4.85305391E-01 sigma(3 1)= -1.96560804E-02 - sigma(3 3)= -1.04834771E+00 sigma(2 1)= -7.44822879E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.2760339837374318E-01 Hartree >>>>>>>>> Etotal= -1.37033809577626E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -3.93498878E-06 sigma(3 2)= -6.85906126E-06 sigma(2 2)= -1.50093633E-05 sigma(3 1)= -8.48514017E-07 sigma(3 3)= -3.34348632E-05 sigma(2 1)= 4.98323702E-07 -Cartesian components of stress tensor (GPa) [Pressure= 5.1368E-01 GPa] - sigma(1 1)= -1.15771347E-01 sigma(3 2)= -2.01800515E-01 - sigma(2 2)= -4.41590640E-01 sigma(3 1)= -2.49641401E-02 - sigma(3 3)= -9.83687471E-01 sigma(2 1)= 1.46611870E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.1633128590664765E-01 Hartree >>>>>>>>> Etotal= -1.37045081690093E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -2.21806753E-06 sigma(3 2)= -8.27053141E-06 sigma(2 2)= -1.42459315E-05 sigma(3 1)= -9.39941292E-07 sigma(3 3)= -3.14712272E-05 sigma(2 1)= 3.57626026E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.7010E-01 GPa] - sigma(1 1)= -6.52577888E-02 sigma(3 2)= -2.43327394E-01 - sigma(2 2)= -4.19129704E-01 sigma(3 1)= -2.76540229E-02 - sigma(3 3)= -9.25915314E-01 sigma(2 1)= 1.05217192E-01 -------------------------------------------------------------------------------- --- Iteration: (44/50) Internal Cycle: (1/1) -------------------------------------------------------------------------------- ---EFFECTIVE POTENTIAL CALCULATION-------------------------------------------- Calculation of the energy with effective potential -------------------------------------------------------------------------------- Components of total energy (in Hartree) : Energy of the reference structure : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.0818047478838350E-01 Hartree >>>>>>>>> Etotal= -1.37053232501212E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= -7.50103193E-07 sigma(3 2)= -9.60955440E-06 sigma(2 2)= -1.42147446E-05 sigma(3 1)= -9.31440126E-07 sigma(3 3)= -2.98146461E-05 sigma(2 1)= 6.58490728E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.3915E-01 GPa] - sigma(1 1)= -2.20687941E-02 sigma(3 2)= -2.82722804E-01 - sigma(2 2)= -4.18212155E-01 sigma(3 1)= -2.74039100E-02 - sigma(3 3)= -8.77177026E-01 sigma(2 1)= 1.93734628E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.0327314874186397E-01 Hartree >>>>>>>>> Etotal= -1.37058139827258E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 4.50994461E-07 sigma(3 2)= -1.08470575E-05 sigma(2 2)= -1.48949386E-05 sigma(3 1)= -8.15133573E-07 sigma(3 3)= -2.85159128E-05 sigma(2 1)= 9.41020190E-06 -Cartesian components of stress tensor (GPa) [Pressure= 4.2131E-01 GPa] - sigma(1 1)= 1.32687129E-02 sigma(3 2)= -3.19131395E-01 - sigma(2 2)= -4.38224150E-01 sigma(3 1)= -2.39820536E-02 - sigma(3 3)= -8.38966980E-01 sigma(2 1)= 2.76857652E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.0161044732671663E-01 Hartree >>>>>>>>> Etotal= -1.37059802528673E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.36965558E-06 sigma(3 2)= -1.19559445E-05 sigma(2 2)= -1.62389564E-05 sigma(3 1)= -5.86080626E-07 sigma(3 3)= -2.76049288E-05 sigma(2 1)= 1.19428061E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.1654E-01 GPa] - sigma(1 1)= 4.02966515E-02 sigma(3 2)= -3.51755973E-01 - sigma(2 2)= -4.77766512E-01 sigma(3 1)= -1.72430844E-02 - sigma(3 3)= -8.12164909E-01 sigma(2 1)= 3.51369426E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.0308403538549619E-01 Hartree >>>>>>>>> Etotal= -1.37058328940615E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.99136294E-06 sigma(3 2)= -1.29107158E-05 sigma(2 2)= -1.81752665E-05 sigma(3 1)= -2.42392808E-07 sigma(3 3)= -2.70913770E-05 sigma(2 1)= 1.40798743E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.2440E-01 GPa] - sigma(1 1)= 5.85879105E-02 sigma(3 2)= -3.79846309E-01 - sigma(2 2)= -5.34734711E-01 sigma(3 1)= -7.13144142E-03 - sigma(3 3)= -7.97055695E-01 sigma(2 1)= 4.14244134E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.0748211890678477E-01 Hartree >>>>>>>>> Etotal= -1.37053930857093E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.30204979E-06 sigma(3 2)= -1.36872213E-05 sigma(2 2)= -2.06101325E-05 sigma(3 1)= 2.14398944E-07 sigma(3 3)= -2.69647538E-05 sigma(2 1)= 1.57275768E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.4399E-01 GPa] - sigma(1 1)= 6.77286319E-02 sigma(3 2)= -4.02691886E-01 - sigma(2 2)= -6.06370930E-01 sigma(3 1)= 6.30783364E-03 - sigma(3 3)= -7.93330313E-01 sigma(2 1)= 4.62721207E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.1449115037919225E-01 Hartree >>>>>>>>> Etotal= -1.37046921825621E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 2.28826571E-06 sigma(3 2)= -1.42626076E-05 sigma(2 2)= -2.34289063E-05 sigma(3 1)= 7.78736790E-07 sigma(3 3)= -2.71938878E-05 sigma(2 1)= 1.68047522E-05 -Cartesian components of stress tensor (GPa) [Pressure= 4.7402E-01 GPa] - sigma(1 1)= 6.73230902E-02 sigma(3 2)= -4.19620331E-01 - sigma(2 2)= -6.89302104E-01 sigma(3 1)= 2.29112235E-02 - sigma(3 3)= -8.00071667E-01 sigma(2 1)= 4.94412796E-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 : -1.3716141297600001E+02 Hartree Energy of the ifc part : 1.2369502623683183E-01 Hartree >>>>>>>>> Etotal= -1.37037717949763E+02 -------------------------------------------------------------------------------- Cartesian components of stress tensor (hartree/bohr^3) sigma(1 1)= 1.93825856E-06 sigma(3 2)= -1.46155192E-05 sigma(2 2)= -2.64974386E-05 sigma(3 1)= 1.44022513E-06 sigma(3 3)= -2.77262496E-05 sigma(2 1)= 1.72479475E-05 -Cartesian components of stress tensor (GPa) [Pressure= 5.1276E-01 GPa] - sigma(1 1)= 5.70255260E-02 sigma(3 2)= -4.30003349E-01 - sigma(2 2)= -7.79581427E-01 sigma(3 1)= 4.23728792E-02 - sigma(3 3)= -8.15734290E-01 sigma(2 1)= 5.07452051E-01 -------------------------------------------------------------------------------- ================================================================================ ================================================================================ - - Proc. 0 individual time (sec): cpu= 0.3 wall= 0.3 ================================================================================ +Total cpu time 0.271 and wall time 0.271 sec multibinit : the run completed succesfully.