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******************************************************************************************
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 10.1.4.5 of MULTIBINIT
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 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 : Fri 13 Sep 2024.
- ( at 19h02 )
- The starting date is more than 2 years after the initial release
- of this version of ABINIT, namely Jul 2022.
- Note that the use beyond 3 years after the release will not be supported.
- Action: please, switch to a more recent version of ABINIT.
- nproc = 1
================================================================================
Read the information in the reference structure in
-/home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t80_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/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t80_sys.xml
-Reading the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t80_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/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t80_coeff.xml
-Reading the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t80_coeff.xml with Fortran
================================================================================
Generation of the xml file for the model in t80_MPI1_sys.xml
Generation of the xml file for the fitted polynomial in t80_MPI1_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 : 2.9885028056440412E-02 Hartree
Energy of the elastic part : 1.5127400983839733E-10 Hartree
Energy of the fitted coefficient : 1.0428443388320187E-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 : 8.9208195870201540E-02 Hartree
Energy of the elastic part : 2.4459394709120070E-09 Hartree
Energy of the fitted coefficient : 1.6986973869119804E-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 : 1.1634497533262679E-01 Hartree
Energy of the elastic part : 1.2623591571316189E-08 Hartree
Energy of the fitted coefficient : 8.9057313093442441E-04 Hartree
>>>>>>>>> Etotal= -4.36500691401229E+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 : 7.6725795042052583E-02 Hartree
Energy of the elastic part : 4.1053542908707809E-08 Hartree
Energy of the fitted coefficient : 2.9757098159690423E-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 : -6.4768010552998878E-03 Hartree
Energy of the elastic part : 1.0395460724738768E-07 Hartree
Energy of the fitted coefficient : 7.8387409215953160E-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 : -7.8465950006660345E-02 Hartree
Energy of the elastic part : 2.2465960676898368E-07 Hartree
Energy of the fitted coefficient : 1.7808770016563689E-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 : -1.1250717085853419E-01 Hartree
Energy of the elastic part : 4.3429643346346228E-07 Hartree
Energy of the fitted coefficient : 3.6408354330614602E-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 : -1.4319041534381477E-01 Hartree
Energy of the elastic part : 7.7181268016248443E-07 Hartree
Energy of the fitted coefficient : 6.8463930536753689E-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 : -2.3509112501159313E-01 Hartree
Energy of the elastic part : 1.2836915379489151E-06 Hartree
Energy of the fitted coefficient : 1.1992553536161764E-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 : -4.1833012867560326E-01 Hartree
Energy of the elastic part : 2.0220018434760853E-06 Hartree
Energy of the fitted coefficient : 1.9712378720819218E-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 : -6.5909473472275659E-01 Hartree
Energy of the elastic part : 3.0371979129745690E-06 Hartree
Energy of the fitted coefficient : 3.0495538708155145E-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 : -8.9509691528474478E-01 Hartree
Energy of the elastic part : 4.3651076122256022E-06 Hartree
Energy of the fitted coefficient : 4.4395115709923272E-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 : -1.0961963988636594E+00 Hartree
Energy of the elastic part : 6.0164313729376972E-06 Hartree
Energy of the fitted coefficient : 6.0772122251466176E-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 : -1.2839693507496279E+00 Hartree
Energy of the elastic part : 7.9796117823905241E-06 Hartree
Energy of the fitted coefficient : 7.8309602513799947E-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 : -1.4957175958322746E+00 Hartree
Energy of the elastic part : 1.0234560969503074E-05 Hartree
Energy of the fitted coefficient : 9.5343557322672312E-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 : -1.7409175394060827E+00 Hartree
Energy of the elastic part : 1.2762171574484681E-05 Hartree
Energy of the fitted coefficient : 1.1031197986437484E+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 : -1.9944950061515343E+00 Hartree
Energy of the elastic part : 1.5541086871251097E-05 Hartree
Energy of the fitted coefficient : 1.2211370828585475E+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 : -2.2251990599692033E+00 Hartree
Energy of the elastic part : 1.8537500154281583E-05 Hartree
Energy of the fitted coefficient : 1.3029687913409893E+00 Hartree
>>>>>>>>> Etotal= -4.46895164323381E+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 : -2.4260419409588225E+00 Hartree
Energy of the elastic part : 2.1698383897811467E-05 Hartree
Energy of the fitted coefficient : 1.3507215944328759E+00 Hartree
>>>>>>>>> Etotal= -4.48426033493521E+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 : -2.6181056046415820E+00 Hartree
Energy of the elastic part : 2.4952356612027161E-05 Hartree
Energy of the fitted coefficient : 1.3718132600409483E+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 : -2.8282641104264914E+00 Hartree
Energy of the elastic part : 2.8214417746791330E-05 Hartree
Energy of the fitted coefficient : 1.3768481304756646E+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 : -3.0659011742116955E+00 Hartree
Energy of the elastic part : 3.1390187789968433E-05 Hartree
Energy of the fitted coefficient : 1.3772354571644150E+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 : -3.3205961036300771E+00 Hartree
Energy of the elastic part : 3.4382135741762012E-05 Hartree
Energy of the fitted coefficient : 1.3826713238041246E+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 : -3.5789182835392590E+00 Hartree
Energy of the elastic part : 3.7104577976725985E-05 Hartree
Energy of the fitted coefficient : 1.3986415702518804E+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 : -3.8400275637827117E+00 Hartree
Energy of the elastic part : 3.9507883926425246E-05 Hartree
Energy of the fitted coefficient : 1.4248402600956891E+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 : -4.1150171831730828E+00 Hartree
Energy of the elastic part : 4.1600539494434147E-05 Hartree
Energy of the fitted coefficient : 1.4557975916677750E+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 : -4.4150050105664267E+00 Hartree
Energy of the elastic part : 4.3454672332684908E-05 Hartree
Energy of the fitted coefficient : 1.4840477216116525E+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 : -4.7429531138618746E+00 Hartree
Energy of the elastic part : 4.5190524628671255E-05 Hartree
Energy of the fitted coefficient : 1.5043257404030332E+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 : -5.0959607697068146E+00 Hartree
Energy of the elastic part : 4.6947203323110054E-05 Hartree
Energy of the fitted coefficient : 1.5161116164785624E+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 : -5.4724622633650402E+00 Hartree
Energy of the elastic part : 4.8851592023283529E-05 Hartree
Energy of the fitted coefficient : 1.5226262389181753E+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 : -5.8757896973545023E+00 Hartree
Energy of the elastic part : 5.0995373337334635E-05 Hartree
Energy of the fitted coefficient : 1.5271666225898064E+00 Hartree
>>>>>>>>> Etotal= -4.81158767806014E+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 : -6.3117192344346815E+00 Hartree
Energy of the elastic part : 5.3425774883544358E-05 Hartree
Energy of the fitted coefficient : 1.5303361236157300E+00 Hartree
>>>>>>>>> Etotal= -4.85486343862541E+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 : -6.7841480250808051E+00 Hartree
Energy of the elastic part : 5.6151951070481774E-05 Hartree
Energy of the fitted coefficient : 1.5310931079483334E+00 Hartree
>>>>>>>>> Etotal= -4.90203034663914E+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 : -7.2934789987033559E+00 Hartree
Energy of the elastic part : 5.9166567228411955E-05 Hartree
Energy of the fitted coefficient : 1.5302290288436531E+00 Hartree
>>>>>>>>> Etotal= -4.95304955045025E+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 : -7.8381732523124938E+00 Hartree
Energy of the elastic part : 6.2478318595769552E-05 Hartree
Energy of the fitted coefficient : 1.5315195604571448E+00 Hartree
>>>>>>>>> Etotal= -5.00738959147468E+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 : -8.4168691043025241E+00 Hartree
Energy of the elastic part : 6.6143911227354213E-05 Hartree
Energy of the fitted coefficient : 1.5384846288806224E+00 Hartree
>>>>>>>>> Etotal= -5.06456230327207E+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 : -9.0290449749124058E+00 Hartree
Energy of the elastic part : 7.0282916178991778E-05 Hartree
Energy of the fitted coefficient : 1.5509853983425266E+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 : -9.6744156347460564E+00 Hartree
Energy of the elastic part : 7.5064539006725197E-05 Hartree
Energy of the fitted coefficient : 1.5665227397622408E+00 Hartree
>>>>>>>>> Etotal= -5.18751225316548E+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 : -1.0352309158728541E+01 Hartree
Energy of the elastic part : 8.0672134392836584E-05 Hartree
Energy of the fitted coefficient : 1.5840053511733787E+00 Hartree
>>>>>>>>> Etotal= -5.25355278366308E+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 : -1.1061766351310881E+01 Hartree
Energy of the elastic part : 8.7268579956051653E-05 Hartree
Energy of the fitted coefficient : 1.6042206527428253E+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 : -1.1802215012760328E+01 Hartree
Energy of the elastic part : 9.4989323583328909E-05 Hartree
Energy of the fitted coefficient : 1.6275044520808084E+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 : -1.2574064374591384E+01 Hartree
Energy of the elastic part : 1.0397247163180478E-04 Hartree
Energy of the fitted coefficient : 1.6533966277841672E+00 Hartree
>>>>>>>>> Etotal= -5.46878684755456E+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 : -1.3378620940953995E+01 Hartree
Energy of the elastic part : 1.1440554591079378E-04 Hartree
Energy of the fitted coefficient : 1.6819226525092397E+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 : -1.4217321635573033E+01 Hartree
Energy of the elastic part : 1.2655111726066627E-04 Hartree
Energy of the fitted coefficient : 1.7133222291824735E+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 : -1.5090902114639579E+01 Hartree
Energy of the elastic part : 1.4072758906452616E-04 Hartree
Energy of the fitted coefficient : 1.7472297382460769E+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)= 7.48492597E-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 : -1.5999146800946612E+01 Hartree
Energy of the elastic part : 1.5725919402475102E-04 Hartree
Energy of the fitted coefficient : 1.7828002849051017E+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 : -1.6941363718431781E+01 Hartree
Energy of the elastic part : 1.7643901225094242E-04 Hartree
Energy of the fitted coefficient : 1.8188787510317521E+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 : -1.7917150489672878E+01 Hartree
Energy of the elastic part : 1.9853824641757669E-04 Hartree
Energy of the fitted coefficient : 1.8544750701666917E+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 : -1.8926772504220811E+01 Hartree
Energy of the elastic part : 2.2384597856855862E-04 Hartree
Energy of the fitted coefficient : 1.8894481225897284E+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= 1.4 wall= 1.4
================================================================================
+Total cpu time 1.436 and wall time 1.437 sec
multibinit : the run completed succesfully.
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