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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 19h31 )
- 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 = 4
================================================================================
Read the information in the reference structure in
-/home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t98_sys.xml
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 0
ifcana 0
ifcout 2000000
natifc 4
atifc 1 2 3 4
Description of grid 1 :
brav 1
ngqpt 1 1 1
nqshft 1
q1shft
0.00000000E+00 0.00000000E+00 0.00000000E+00
First list of wavevector (reduced coord.) :
nph1l 1
qph1l
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.000E+00
================================================================================
-Opening the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t98_sys.xml
-Reading the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t98_sys.xml with Fortran
Bound for ifc SR:
x=[ 0 1], y=[ 0 1] and z=[ -1 1]
================================================================================
Impose acoustic sum rule on total ifc
================================================================================
This effective potential contains :
- Reference energy: -17.1451766217
- Number of types of atoms: 2
- Number of atoms: 4
- Number of cells: 12
- Number of qpoints: 8
- Primitive vectors (unit:Bohr):
6.528935 3.769482 0.000000
-6.528935 3.769482 0.000000
0.000000 0.000000 12.277795
- acell (unit:Bohr):
1.000000 1.000000 1.000000
- Dielectric tensor:
25.944545 -0.000000 -0.000000
-0.000000 25.944545 -0.000000
-0.000000 -0.000000 8.373944
- Elastic tensor (unit:10^2GPa):
1.873830 0.414444 0.178057 0.000000 0.000000 -0.000000
0.414444 1.873830 0.178057 0.000000 0.000000 0.000000
0.177855 0.177855 1.660337 0.000000 0.000000 0.000000
0.000000 -0.000000 0.000000 0.345671 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.345665 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.729651
- Atoms 1
- atomic number: 13.0000
- atomic mass: 26.9815
- cartesian position: -2.176312 3.769482 0.000000
- Effective charges:
3.872159 0.000000 0.000000
0.000000 3.872159 -0.000000
0.000000 0.000000 2.012513
- Atoms 2
- atomic number: 13.0000
- atomic mass: 26.9815
- cartesian position: 2.176312 3.769482 6.138898
- Effective charges:
3.872159 -0.000000 0.000000
-0.000000 3.872159 -0.000000
-0.000000 0.000000 2.012513
- Atoms 3
- atomic number: 33.0000
- atomic mass: 74.9216
- cartesian position: -2.176312 3.769482 4.617506
- Effective charges:
-3.872159 -0.000000 0.000000
0.000000 -3.872159 0.000000
0.000000 -0.000000 -2.012513
- Atoms 4
- atomic number: 33.0000
- atomic mass: 74.9216
- cartesian position: 2.176312 3.769482 10.756403
- Effective charges:
-3.872159 -0.000000 -0.000000
-0.000000 -3.872159 -0.000000
-0.000000 -0.000000 -2.012513
================================================================================
There is no file for the coefficients from polynomial fitting
================================================================================
Generation of the xml file for the model in t98_MPI4_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 : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 2.2434843098053667E-30 Hartree
>>>>>>>>> Etotal= -1.37161412973312E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.69618200E-20 sigma(3 2)= -2.67491380E-31
sigma(2 2)= -5.09075774E-20 sigma(3 1)= -4.39177224E-26
sigma(3 3)= -6.29266170E-20 sigma(2 1)= 4.92885886E-20
-Cartesian components of stress tensor (GPa) [Pressure= 1.6547E-16 GPa]
- sigma(1 1)= 2.85271475E-15 sigma(3 2)= -7.86986678E-27
- sigma(2 2)= -1.49775239E-15 sigma(3 1)= -1.29210379E-21
- sigma(3 3)= -1.85136468E-15 sigma(2 1)= 1.45012010E-15
--------------------------------------------------------------------------------
--- Iteration: ( 2/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 2.3429243987198455E-03 Hartree
>>>>>>>>> Etotal= -1.37159070048913E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.21793454E-06 sigma(3 2)= 2.03403303E-06
sigma(2 2)= -7.13453628E-08 sigma(3 1)= -1.82824631E-07
sigma(3 3)= 5.21425428E-07 sigma(2 1)= -1.86855329E-06
-Cartesian components of stress tensor (GPa) [Pressure= 7.5304E-03 GPa]
- sigma(1 1)= -3.58328654E-02 sigma(3 2)= 5.98433078E-02
- sigma(2 2)= -2.09905269E-03 sigma(3 1)= -5.37888543E-03
- sigma(3 3)= 1.53408632E-02 sigma(2 1)= -5.49747266E-02
--------------------------------------------------------------------------------
--- Iteration: ( 3/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 9.2560101284598038E-03 Hartree
>>>>>>>>> Etotal= -1.37152156963184E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.66475600E-06 sigma(3 2)= 4.10890606E-06
sigma(2 2)= -1.34623589E-06 sigma(3 1)= -3.55634010E-07
sigma(3 3)= 5.82954164E-07 sigma(2 1)= -3.56274936E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.3619E-02 GPa]
- sigma(1 1)= -7.83998149E-02 sigma(3 2)= 1.20888170E-01
- sigma(2 2)= -3.96076207E-02 sigma(3 1)= -1.04631121E-02
- sigma(3 3)= 1.71511007E-02 sigma(2 1)= -1.04819687E-01
--------------------------------------------------------------------------------
--- Iteration: ( 4/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 2.0383480897840346E-02 Hartree
>>>>>>>>> Etotal= -1.37141029492414E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.31432113E-06 sigma(3 2)= 6.19170527E-06
sigma(2 2)= -3.71662361E-06 sigma(3 1)= -5.17765807E-07
sigma(3 3)= 1.95630845E-07 sigma(2 1)= -5.07794065E-06
-Cartesian components of stress tensor (GPa) [Pressure= 7.6841E-02 GPa]
- sigma(1 1)= -1.26931688E-01 sigma(3 2)= 1.82166228E-01
- sigma(2 2)= -1.09346823E-01 sigma(3 1)= -1.52331934E-02
- sigma(3 3)= 5.75565719E-03 sigma(2 1)= -1.49398147E-01
--------------------------------------------------------------------------------
--- Iteration: ( 5/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 3.5105183258441169E-02 Hartree
>>>>>>>>> Etotal= -1.37126307790054E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -6.12695145E-06 sigma(3 2)= 8.24085487E-06
sigma(2 2)= -6.99286576E-06 sigma(3 1)= -6.69462774E-07
sigma(3 3)= -6.15673214E-07 sigma(2 1)= -6.41808061E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.3470E-01 GPa]
- sigma(1 1)= -1.80261105E-01 sigma(3 2)= 2.42454280E-01
- sigma(2 2)= -2.05737179E-01 sigma(3 1)= -1.96962715E-02
- sigma(3 3)= -1.81137283E-02 sigma(2 1)= -1.88826419E-01
--------------------------------------------------------------------------------
--- Iteration: ( 6/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 5.2503731027187368E-02 Hartree
>>>>>>>>> Etotal= -1.37108909242285E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.04679491E-06 sigma(3 2)= 1.02033144E-05
sigma(2 2)= -1.08967725E-05 sigma(3 1)= -8.11702090E-07
sigma(3 3)= -1.80847103E-06 sigma(2 1)= -7.59418905E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.0352E-01 GPa]
- sigma(1 1)= -2.36744840E-01 sigma(3 2)= 3.00191824E-01
- sigma(2 2)= -3.20594063E-01 sigma(3 1)= -2.38810960E-02
- sigma(3 3)= -5.32070457E-02 sigma(2 1)= -2.23428718E-01
--------------------------------------------------------------------------------
--- Iteration: ( 7/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 7.1339330600399653E-02 Hartree
>>>>>>>>> Etotal= -1.37090073642712E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.99956822E-06 sigma(3 2)= 1.20122968E-05
sigma(2 2)= -1.50585575E-05 sigma(3 1)= -9.45952660E-07
sigma(3 3)= -3.31773962E-06 sigma(2 1)= -8.62222325E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.7828E-01 GPa]
- sigma(1 1)= -2.94197405E-01 sigma(3 2)= 3.53413914E-01
- sigma(2 2)= -4.43037983E-01 sigma(3 1)= -2.78308834E-02
- sigma(3 3)= -9.76112532E-02 sigma(2 1)= -2.53674523E-01
--------------------------------------------------------------------------------
--- Iteration: ( 8/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 9.0062685263381292E-02 Hartree
>>>>>>>>> Etotal= -1.37071350288049E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18923292E-05 sigma(3 2)= 1.35868684E-05
sigma(2 2)= -1.90269544E-05 sigma(3 1)= -1.07379300E-06
sigma(3 3)= -5.05146098E-06 sigma(2 1)= -9.51969657E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.5277E-01 GPa]
- sigma(1 1)= -3.49884345E-01 sigma(3 2)= 3.99739403E-01
- sigma(2 2)= -5.59792231E-01 sigma(3 1)= -3.15920756E-02
- sigma(3 3)= -1.48619088E-01 sigma(2 1)= -2.80079096E-01
--------------------------------------------------------------------------------
--- Iteration: ( 9/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.0691005663368687E-01 Hartree
>>>>>>>>> Etotal= -1.37054502916678E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.36178032E-05 sigma(3 2)= 1.48355105E-05
sigma(2 2)= -2.23049510E-05 sigma(3 1)= -1.19634715E-06
sigma(3 3)= -6.88976790E-06 sigma(2 1)= -1.03005425E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.1986E-01 GPa]
- sigma(1 1)= -4.00649536E-01 sigma(3 2)= 4.36475714E-01
- sigma(2 2)= -6.56234203E-01 sigma(3 1)= -3.51977423E-02
- sigma(3 3)= -2.02703936E-01 sigma(2 1)= -3.03052371E-01
--------------------------------------------------------------------------------
--- Iteration: (10/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.2012052451662561E-01 Hartree
>>>>>>>>> Etotal= -1.37041292448795E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.50657677E-05 sigma(3 2)= 1.56656739E-05
sigma(2 2)= -2.44207120E-05 sigma(3 1)= -1.31359425E-06
sigma(3 3)= -8.69205678E-06 sigma(2 1)= -1.09685263E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.7249E-01 GPa]
- sigma(1 1)= -4.43250113E-01 sigma(3 2)= 4.60899960E-01
- sigma(2 2)= -7.18482031E-01 sigma(3 1)= -3.86472707E-02
- sigma(3 3)= -2.55729096E-01 sigma(2 1)= -3.22705131E-01
--------------------------------------------------------------------------------
--- Iteration: (11/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.2826911116529008E-01 Hartree
>>>>>>>>> Etotal= -1.37033143862147E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.61416264E-05 sigma(3 2)= 1.59993581E-05
sigma(2 2)= -2.50277568E-05 sigma(3 1)= -1.42378193E-06
sigma(3 3)= -1.03152156E-05 sigma(2 1)= -1.15110723E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.0491E-01 GPa]
- sigma(1 1)= -4.74902966E-01 sigma(3 2)= 4.70717287E-01
- sigma(2 2)= -7.36341904E-01 sigma(3 1)= -4.18891036E-02
- sigma(3 3)= -3.03484070E-01 sigma(2 1)= -3.38667384E-01
--------------------------------------------------------------------------------
--- Iteration: (12/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.3062043856440322E-01 Hartree
>>>>>>>>> Etotal= -1.37030792534748E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.67873286E-05 sigma(3 2)= 1.57906028E-05
sigma(2 2)= -2.40023195E-05 sigma(3 1)= -1.52330865E-06
sigma(3 3)= -1.16406404E-05 sigma(2 1)= -1.18967957E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.1418E-01 GPa]
- sigma(1 1)= -4.93900175E-01 sigma(3 2)= 4.64575495E-01
- sigma(2 2)= -7.06172502E-01 sigma(3 1)= -4.48172802E-02
- sigma(3 3)= -3.42479406E-01 sigma(2 1)= -3.50015755E-01
--------------------------------------------------------------------------------
--- Iteration: (13/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.2733949876487094E-01 Hartree
>>>>>>>>> Etotal= -1.37034073474547E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.69954873E-05 sigma(3 2)= 1.50372451E-05
sigma(2 2)= -2.14896566E-05 sigma(3 1)= -1.60732942E-06
sigma(3 3)= -1.26002245E-05 sigma(2 1)= -1.20794109E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.0099E-01 GPa]
- sigma(1 1)= -5.00024416E-01 sigma(3 2)= 4.42410951E-01
- sigma(2 2)= -6.32247419E-01 sigma(3 1)= -4.72892562E-02
- sigma(3 3)= -3.70711340E-01 sigma(2 1)= -3.55388479E-01
--------------------------------------------------------------------------------
--- Iteration: (14/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.1943992950358465E-01 Hartree
>>>>>>>>> Etotal= -1.37041973043808E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.68092342E-05 sigma(3 2)= 1.37807398E-05
sigma(2 2)= -1.78698387E-05 sigma(3 1)= -1.67093765E-06
sigma(3 3)= -1.31891546E-05 sigma(2 1)= -1.20073284E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.6944E-01 GPa]
- sigma(1 1)= -4.94544661E-01 sigma(3 2)= 4.05443293E-01
- sigma(2 2)= -5.25748718E-01 sigma(3 1)= -4.91606747E-02
- sigma(3 3)= -3.88038259E-01 sigma(2 1)= -3.53267740E-01
--------------------------------------------------------------------------------
--- Iteration: (15/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.0849915619699152E-01 Hartree
>>>>>>>>> Etotal= -1.37052913817115E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.63083185E-05 sigma(3 2)= 1.20945099E-05
sigma(2 2)= -1.36598331E-05 sigma(3 1)= -1.71040684E-06
sigma(3 3)= -1.34603878E-05 sigma(2 1)= -1.16347237E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.2590E-01 GPa]
- sigma(1 1)= -4.79807215E-01 sigma(3 2)= 3.55832707E-01
- sigma(2 2)= -4.01886098E-01 sigma(3 1)= -5.03218982E-02
- sigma(3 3)= -3.96018216E-01 sigma(2 1)= -3.42305332E-01
--------------------------------------------------------------------------------
--- Iteration: (16/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 9.6291612880242183E-02 Hartree
>>>>>>>>> Etotal= -1.37065121360432E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.55892558E-05 sigma(3 2)= 1.00673932E-05
sigma(2 2)= -9.40090326E-06 sigma(3 1)= -1.72400093E-06
sigma(3 3)= -1.35062237E-05 sigma(2 1)= -1.09295639E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.7753E-01 GPa]
- sigma(1 1)= -4.58651664E-01 sigma(3 2)= 2.96192883E-01
- sigma(2 2)= -2.76584076E-01 sigma(3 1)= -5.07218501E-02
- sigma(3 3)= -3.97366754E-01 sigma(2 1)= -3.21558819E-01
--------------------------------------------------------------------------------
--- Iteration: (17/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 8.4487778508226724E-02 Hartree
>>>>>>>>> Etotal= -1.37076925194804E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.47479760E-05 sigma(3 2)= 7.78929551E-06
sigma(2 2)= -5.57349611E-06 sigma(3 1)= -1.71221210E-06
sigma(3 3)= -1.34370743E-05 sigma(2 1)= -9.87685831E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.3107E-01 GPa]
- sigma(1 1)= -4.33900361E-01 sigma(3 2)= 2.29168947E-01
- sigma(2 2)= -1.63977889E-01 sigma(3 1)= -5.03750107E-02
- sigma(3 3)= -3.95332309E-01 sigma(2 1)= -2.90587155E-01
--------------------------------------------------------------------------------
--- Iteration: (18/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 7.4479815511170500E-02 Hartree
>>>>>>>>> Etotal= -1.37086933157801E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.38690364E-05 sigma(3 2)= 5.34250094E-06
sigma(2 2)= -2.55317328E-06 sigma(3 1)= -1.67759843E-06
sigma(3 3)= -1.33647304E-05 sigma(2 1)= -8.47823605E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.9212E-01 GPa]
- sigma(1 1)= -4.08041070E-01 sigma(3 2)= 1.57181778E-01
- sigma(2 2)= -7.51169387E-02 sigma(3 1)= -4.93566416E-02
- sigma(3 3)= -3.93203877E-01 sigma(2 1)= -2.49438274E-01
--------------------------------------------------------------------------------
--- Iteration: (19/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 6.7317199471187111E-02 Hartree
>>>>>>>>> Etotal= -1.37094095773841E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.30210953E-05 sigma(3 2)= 2.79840500E-06
sigma(2 2)= -5.98918041E-07 sigma(3 1)= -1.62447766E-06
sigma(3 3)= -1.33921969E-05 sigma(2 1)= -6.74995451E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.6491E-01 GPa]
- sigma(1 1)= -3.83093786E-01 sigma(3 2)= 8.23319036E-02
- sigma(2 2)= -1.76207742E-02 sigma(3 1)= -4.77937748E-02
- sigma(3 3)= -3.94011969E-01 sigma(2 1)= -1.98590484E-01
--------------------------------------------------------------------------------
--- Iteration: (20/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 6.3706694347098608E-02 Hartree
>>>>>>>>> Etotal= -1.37097706278965E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.22564313E-05 sigma(3 2)= 2.17826548E-07
sigma(2 2)= 1.41427555E-07 sigma(3 1)= -1.55865602E-06
sigma(3 3)= -1.36087490E-05 sigma(2 1)= -4.72098212E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.5227E-01 GPa]
- sigma(1 1)= -3.60596597E-01 sigma(3 2)= 6.40867721E-03
- sigma(2 2)= 4.16094162E-03 sigma(3 1)= -4.58572355E-02
- sigma(3 3)= -4.00383152E-01 sigma(2 1)= -1.38896066E-01
--------------------------------------------------------------------------------
--- Iteration: (21/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 6.4036049647323443E-02 Hartree
>>>>>>>>> Etotal= -1.37097376923665E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.16123332E-05 sigma(3 2)= -2.34692177E-06
sigma(2 2)= -3.79237434E-07 sigma(3 1)= -1.48726273E-06
sigma(3 3)= -1.40878322E-05 sigma(2 1)= -2.43197353E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.5576E-01 GPa]
- sigma(1 1)= -3.41646581E-01 sigma(3 2)= -6.90488106E-02
- sigma(2 2)= -1.11575486E-02 sigma(3 1)= -4.37567728E-02
- sigma(3 3)= -4.14478264E-01 sigma(2 1)= -7.15511194E-02
--------------------------------------------------------------------------------
--- Iteration: (22/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 6.8396057214792277E-02 Hartree
>>>>>>>>> Etotal= -1.37093016916097E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.11129139E-05 sigma(3 2)= -4.84941818E-06
sigma(2 2)= -2.11577745E-06 sigma(3 1)= -1.41868276E-06
sigma(3 3)= -1.48856767E-05 sigma(2 1)= 6.46586419E-08
-Cartesian components of stress tensor (GPa) [Pressure= 2.7572E-01 GPa]
- sigma(1 1)= -3.26953161E-01 sigma(3 2)= -1.42674785E-01
- sigma(2 2)= -6.22483113E-02 sigma(3 1)= -4.17390809E-02
- sigma(3 3)= -4.37951654E-01 sigma(2 1)= 1.90232260E-03
--------------------------------------------------------------------------------
--- Iteration: (23/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 7.6588752499751805E-02 Hartree
>>>>>>>>> Etotal= -1.37084824220812E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.07705816E-05 sigma(3 2)= -7.24663799E-06
sigma(2 2)= -4.93475777E-06 sigma(3 1)= -1.36253278E-06
sigma(3 3)= -1.60390362E-05 sigma(2 1)= 2.70371681E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.1132E-01 GPa]
- sigma(1 1)= -3.16881397E-01 sigma(3 2)= -2.13203414E-01
- sigma(2 2)= -1.45185562E-01 sigma(3 1)= -4.00870917E-02
- sigma(3 3)= -4.71884656E-01 sigma(2 1)= 7.95460815E-02
--------------------------------------------------------------------------------
--- Iteration: (24/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 8.8118562260160516E-02 Hartree
>>>>>>>>> Etotal= -1.37073294411052E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.05868583E-05 sigma(3 2)= -9.49694860E-06
sigma(2 2)= -8.61395845E-06 sigma(3 1)= -1.32958649E-06
sigma(3 3)= -1.75609000E-05 sigma(2 1)= 5.40562355E-06
-Cartesian components of stress tensor (GPa) [Pressure= 3.6052E-01 GPa]
- sigma(1 1)= -3.11476074E-01 sigma(3 2)= -2.79409827E-01
- sigma(2 2)= -2.53431365E-01 sigma(3 1)= -3.91177784E-02
- sigma(3 3)= -5.16659430E-01 sigma(2 1)= 1.59038909E-01
--------------------------------------------------------------------------------
--- Iteration: (25/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.0217061001956178E-01 Hartree
>>>>>>>>> Etotal= -1.37059242363292E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.05525255E-05 sigma(3 2)= -1.15588895E-05
sigma(2 2)= -1.28399659E-05 sigma(3 1)= -1.33150897E-06
sigma(3 3)= -1.94334397E-05 sigma(2 1)= 8.07497547E-06
-Cartesian components of stress tensor (GPa) [Pressure= 4.1999E-01 GPa]
- sigma(1 1)= -3.10465967E-01 sigma(3 2)= -3.40074212E-01
- sigma(2 2)= -3.77764775E-01 sigma(3 1)= -3.91743398E-02
- sigma(3 3)= -5.71751440E-01 sigma(2 1)= 2.37573940E-01
--------------------------------------------------------------------------------
--- Iteration: (26/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.1758968082287202E-01 Hartree
>>>>>>>>> Etotal= -1.37043823292489E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.06473471E-05 sigma(3 2)= -1.33911025E-05
sigma(2 2)= -1.72091963E-05 sigma(3 1)= -1.38020430E-06
sigma(3 3)= -2.15981870E-05 sigma(2 1)= 1.06004978E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.8500E-01 GPa]
- sigma(1 1)= -3.13255715E-01 sigma(3 2)= -3.93979770E-01
- sigma(2 2)= -5.06311952E-01 sigma(3 1)= -4.06070055E-02
- sigma(3 3)= -6.35440493E-01 sigma(2 1)= 3.11877360E-01
--------------------------------------------------------------------------------
--- Iteration: (27/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.3288666396085003E-01 Hartree
>>>>>>>>> Etotal= -1.37028526309351E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.08399947E-05 sigma(3 2)= -1.49538545E-05
sigma(2 2)= -2.12413031E-05 sigma(3 1)= -1.48655134E-06
sigma(3 3)= -2.39450284E-05 sigma(2 1)= 1.28583448E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.4945E-01 GPa]
- sigma(1 1)= -3.18923600E-01 sigma(3 2)= -4.39957516E-01
- sigma(2 2)= -6.24940608E-01 sigma(3 1)= -4.37358431E-02
- sigma(3 3)= -7.04486939E-01 sigma(2 1)= 3.78305500E-01
--------------------------------------------------------------------------------
--- Iteration: (28/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.4631366470868359E-01 Hartree
>>>>>>>>> Etotal= -1.37015099308603E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.10892665E-05 sigma(3 2)= -1.62124555E-05
sigma(2 2)= -2.44166554E-05 sigma(3 1)= -1.65838770E-06
sigma(3 3)= -2.63044154E-05 sigma(2 1)= 1.47210988E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.0617E-01 GPa]
- sigma(1 1)= -3.26257431E-01 sigma(3 2)= -4.76986828E-01
- sigma(2 2)= -7.18362682E-01 sigma(3 1)= -4.87914424E-02
- sigma(3 3)= -7.73902491E-01 sigma(2 1)= 4.33109607E-01
--------------------------------------------------------------------------------
--- Iteration: (29/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.5605075241770477E-01 Hartree
>>>>>>>>> Etotal= -1.37005362220894E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.13479815E-05 sigma(3 2)= -1.71422343E-05
sigma(2 2)= -2.62468068E-05 sigma(3 1)= -1.89792757E-06
sigma(3 3)= -2.84504821E-05 sigma(2 1)= 1.60739090E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.4771E-01 GPa]
- sigma(1 1)= -3.33869085E-01 sigma(3 2)= -5.04341860E-01
- sigma(2 2)= -7.72207585E-01 sigma(3 1)= -5.58389476E-02
- sigma(3 3)= -8.37041941E-01 sigma(2 1)= 4.72910650E-01
--------------------------------------------------------------------------------
--- Iteration: (30/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.6051295576564029E-01 Hartree
>>>>>>>>> Etotal= -1.37000900017546E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.15703609E-05 sigma(3 2)= -1.77335598E-05
sigma(2 2)= -2.63725306E-05 sigma(3 1)= -2.19938959E-06
sigma(3 3)= -3.01234280E-05 sigma(2 1)= 1.68358342E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.6753E-01 GPa]
- sigma(1 1)= -3.40411713E-01 sigma(3 2)= -5.21739254E-01
- sigma(2 2)= -7.75906509E-01 sigma(3 1)= -6.47082649E-02
- sigma(3 3)= -8.86261701E-01 sigma(2 1)= 4.95327259E-01
--------------------------------------------------------------------------------
--- Iteration: (31/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.5870625078274284E-01 Hartree
>>>>>>>>> Etotal= -1.37002706722529E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17217829E-05 sigma(3 2)= -1.79943605E-05
sigma(2 2)= -2.46591908E-05 sigma(3 1)= -2.54812652E-06
sigma(3 3)= -3.10730044E-05 sigma(2 1)= 1.69792502E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.6152E-01 GPa]
- sigma(1 1)= -3.44866703E-01 sigma(3 2)= -5.29412276E-01
- sigma(2 2)= -7.25498318E-01 sigma(3 1)= -7.49684580E-02
- sigma(3 3)= -9.14199198E-01 sigma(2 1)= 4.99546702E-01
--------------------------------------------------------------------------------
--- Iteration: (32/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.5048211286440463E-01 Hartree
>>>>>>>>> Etotal= -1.37010930860448E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17873168E-05 sigma(3 2)= -1.79480626E-05
sigma(2 2)= -2.12422846E-05 sigma(3 1)= -2.92230117E-06
sigma(3 3)= -3.11112099E-05 sigma(2 1)= 1.65373364E-05
-Cartesian components of stress tensor (GPa) [Pressure= 6.2903E-01 GPa]
- sigma(1 1)= -3.46794775E-01 sigma(3 2)= -5.28050142E-01
- sigma(2 2)= -6.24969486E-01 sigma(3 1)= -8.59770543E-02
- sigma(3 3)= -9.15323241E-01 sigma(2 1)= 4.86545151E-01
--------------------------------------------------------------------------------
--- Iteration: (33/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.3655244781624770E-01 Hartree
>>>>>>>>> Etotal= -1.37024860525496E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17748726E-05 sigma(3 2)= -1.76272875E-05
sigma(2 2)= -1.64920191E-05 sigma(3 1)= -3.29686060E-06
sigma(3 3)= -3.01517030E-05 sigma(2 1)= 1.55940614E-05
-Cartesian components of stress tensor (GPa) [Pressure= 5.7291E-01 GPa]
- sigma(1 1)= -3.46428655E-01 sigma(3 2)= -5.18612617E-01
- sigma(2 2)= -4.85211872E-01 sigma(3 1)= -9.69969714E-02
- sigma(3 3)= -8.87093580E-01 sigma(2 1)= 4.58793048E-01
--------------------------------------------------------------------------------
--- Iteration: (34/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.1825561441500013E-01 Hartree
>>>>>>>>> Etotal= -1.37043157358897E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17115352E-05 sigma(3 2)= -1.70662348E-05
sigma(2 2)= -1.09114413E-05 sigma(3 1)= -3.64814829E-06
sigma(3 3)= -2.82185941E-05 sigma(2 1)= 1.42610431E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.9860E-01 GPa]
- sigma(1 1)= -3.44565204E-01 sigma(3 2)= -5.02105879E-01
- sigma(2 2)= -3.21025633E-01 sigma(3 1)= -1.07332210E-01
- sigma(3 3)= -8.30219562E-01 sigma(2 1)= 4.19574302E-01
--------------------------------------------------------------------------------
--- Iteration: (35/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 9.7201995476798947E-02 Hartree
>>>>>>>>> Etotal= -1.37064210977835E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.16355041E-05 sigma(3 2)= -1.62950135E-05
sigma(2 2)= -5.01806440E-06 sigma(3 1)= -3.95729079E-06
sigma(3 3)= -2.54255190E-05 sigma(2 1)= 1.26524124E-05
-Cartesian components of stress tensor (GPa) [Pressure= 4.1267E-01 GPa]
- sigma(1 1)= -3.42328292E-01 sigma(3 2)= -4.79415769E-01
- sigma(2 2)= -1.47636527E-01 sigma(3 1)= -1.16427495E-01
- sigma(3 3)= -7.48044468E-01 sigma(2 1)= 3.72246763E-01
--------------------------------------------------------------------------------
--- Iteration: (36/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 7.4955219547659060E-02 Hartree
>>>>>>>>> Etotal= -1.37086457753764E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.15876055E-05 sigma(3 2)= -1.53373347E-05
sigma(2 2)= 7.45299876E-07 sigma(3 1)= -4.21155918E-06
sigma(3 3)= -2.19403709E-05 sigma(2 1)= 1.08669844E-05
-Cartesian components of stress tensor (GPa) [Pressure= 3.2150E-01 GPa]
- sigma(1 1)= -3.40919066E-01 sigma(3 2)= -4.51239890E-01
- sigma(2 2)= 2.19274757E-02 sigma(3 1)= -1.23908328E-01
- sigma(3 3)= -6.45507888E-01 sigma(2 1)= 3.19717667E-01
--------------------------------------------------------------------------------
--- Iteration: (37/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 5.2832057553332479E-02 Hartree
>>>>>>>>> Etotal= -1.37108580915759E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.16050248E-05 sigma(3 2)= -1.42109998E-05
sigma(2 2)= 6.05443686E-06 sigma(3 1)= -4.40408234E-06
sigma(3 3)= -1.79517630E-05 sigma(2 1)= 8.98044935E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.3049E-01 GPa]
- sigma(1 1)= -3.41431561E-01 sigma(3 2)= -4.18101980E-01
- sigma(2 2)= 1.78127652E-01 sigma(3 1)= -1.29572554E-01
- sigma(3 3)= -5.28159014E-01 sigma(2 1)= 2.64213897E-01
--------------------------------------------------------------------------------
--- Iteration: (38/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 3.1820395630923516E-02 Hartree
>>>>>>>>> Etotal= -1.37129592577681E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17177880E-05 sigma(3 2)= -1.29298860E-05
sigma(2 2)= 1.07110398E-05 sigma(3 1)= -4.53275125E-06
sigma(3 3)= -1.36453314E-05 sigma(2 1)= 7.04529704E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.4369E-01 GPa]
- sigma(1 1)= -3.44749167E-01 sigma(3 2)= -3.80410314E-01
- sigma(2 2)= 3.15129617E-01 sigma(3 1)= -1.33358123E-01
- sigma(3 3)= -4.01459441E-01 sigma(2 1)= 2.07279760E-01
--------------------------------------------------------------------------------
--- Iteration: (39/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : 1.2574939230144820E-02 Hartree
>>>>>>>>> Etotal= -1.37148838034082E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.19472521E-05 sigma(3 2)= -1.15063887E-05
sigma(2 2)= 1.46299093E-05 sigma(3 1)= -4.59899348E-06
sigma(3 3)= -9.19039263E-06 sigma(2 1)= 5.09485901E-06
-Cartesian components of stress tensor (GPa) [Pressure= 6.3821E-02 GPa]
- sigma(1 1)= -3.51500234E-01 sigma(3 2)= -3.38529586E-01
- sigma(2 2)= 4.30426721E-01 sigma(3 1)= -1.35307037E-01
- sigma(3 3)= -2.70390641E-01 sigma(2 1)= 1.49895902E-01
--------------------------------------------------------------------------------
--- Iteration: (40/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -4.5503114357565745E-03 Hartree
>>>>>>>>> Etotal= -1.37165963284748E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.23056214E-05 sigma(3 2)= -9.95380196E-06
sigma(2 2)= 1.78190872E-05 sigma(3 1)= -4.60675544E-06
sigma(3 3)= -4.73395102E-06 sigma(2 1)= 3.14873496E-06
-Cartesian components of stress tensor (GPa) [Pressure= -7.6447E-03 GPa]
- sigma(1 1)= -3.62043822E-01 sigma(3 2)= -2.92850915E-01
- sigma(2 2)= 5.24255556E-01 sigma(3 1)= -1.35535402E-01
- sigma(3 3)= -1.39277624E-01 sigma(2 1)= 9.26389653E-02
--------------------------------------------------------------------------------
--- Iteration: (41/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -1.9459158560850606E-02 Hartree
>>>>>>>>> Etotal= -1.37180872131873E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.27957670E-05 sigma(3 2)= -8.28847041E-06
sigma(2 2)= 2.03598162E-05 sigma(3 1)= -4.56177074E-06
sigma(3 3)= -3.98671185E-07 sigma(2 1)= 1.21816814E-06
-Cartesian components of stress tensor (GPa) [Pressure= -7.0271E-02 GPa]
- sigma(1 1)= -3.76464399E-01 sigma(3 2)= -2.43855177E-01
- sigma(2 2)= 5.99006373E-01 sigma(3 1)= -1.34211906E-01
- sigma(3 3)= -1.17293092E-02 sigma(2 1)= 3.58397381E-02
--------------------------------------------------------------------------------
--- Iteration: (42/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -3.2271890990324945E-02 Hartree
>>>>>>>>> Etotal= -1.37193684864302E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.34109893E-05 sigma(3 2)= -6.53168852E-06
sigma(2 2)= 2.23885413E-05 sigma(3 1)= -4.47106444E-06
sigma(3 3)= 3.71765037E-06 sigma(2 1)= -6.89163241E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.2450E-01 GPa]
- sigma(1 1)= -3.94564860E-01 sigma(3 2)= -1.92168879E-01
- sigma(2 2)= 6.58693515E-01 sigma(3 1)= -1.31543235E-01
- sigma(3 3)= 1.09377032E-01 sigma(2 1)= -2.02758792E-02
--------------------------------------------------------------------------------
--- Iteration: (43/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -4.3288156163765780E-02 Hartree
>>>>>>>>> Etotal= -1.37204701129476E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.41346609E-05 sigma(3 2)= -4.71130352E-06
sigma(2 2)= 2.40806142E-05 sigma(3 1)= -4.34260038E-06
sigma(3 3)= 7.54251199E-06 sigma(2 1)= -2.56505024E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.7151E-01 GPa]
- sigma(1 1)= -4.15856012E-01 sigma(3 2)= -1.38611312E-01
- sigma(2 2)= 7.08476011E-01 sigma(3 1)= -1.27763693E-01
- sigma(3 3)= 2.21908327E-01 sigma(2 1)= -7.54663707E-02
--------------------------------------------------------------------------------
--- Iteration: (44/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -5.2951631774960053E-02 Hartree
>>>>>>>>> Etotal= -1.37214364605087E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.49399136E-05 sigma(3 2)= -2.86288238E-06
sigma(2 2)= 2.56343956E-05 sigma(3 1)= -4.18497801E-06
sigma(3 3)= 1.10295514E-05 sigma(2 1)= -4.39737894E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.1305E-01 GPa]
- sigma(1 1)= -4.39547359E-01 sigma(3 2)= -8.42288933E-02
- sigma(2 2)= 7.54189831E-01 sigma(3 1)= -1.23126283E-01
- sigma(3 3)= 3.24500551E-01 sigma(2 1)= -1.29375333E-01
--------------------------------------------------------------------------------
--- Iteration: (45/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -6.1812140773603988E-02 Hartree
>>>>>>>>> Etotal= -1.37223225114086E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.57897058E-05 sigma(3 2)= -1.03017985E-06
sigma(2 2)= 2.72544700E-05 sigma(3 1)= -4.00710165E-06
sigma(3 3)= 1.41596554E-05 sigma(2 1)= -6.16759783E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.5130E-01 GPa]
- sigma(1 1)= -4.64549106E-01 sigma(3 2)= -3.03089326E-02
- sigma(2 2)= 8.01854057E-01 sigma(3 1)= -1.17892981E-01
- sigma(3 3)= 4.16591375E-01 sigma(2 1)= -1.81456962E-01
--------------------------------------------------------------------------------
--- Iteration: (46/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -7.0481097999600603E-02 Hartree
>>>>>>>>> Etotal= -1.37231894071312E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.66377210E-05 sigma(3 2)= 7.35447254E-07
sigma(2 2)= 2.91334247E-05 sigma(3 1)= -3.81777356E-06
sigma(3 3)= 1.69416586E-05 sigma(2 1)= -7.84930007E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.8869E-01 GPa]
- sigma(1 1)= -4.89498569E-01 sigma(3 2)= 2.16376016E-02
- sigma(2 2)= 8.57134803E-01 sigma(3 1)= -1.12322757E-01
- sigma(3 3)= 4.98440721E-01 sigma(2 1)= -2.30934342E-01
--------------------------------------------------------------------------------
--- Iteration: (47/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -7.9578444048947261E-02 Hartree
>>>>>>>>> Etotal= -1.37240991417361E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.74305367E-05 sigma(3 2)= 2.37702118E-06
sigma(2 2)= 3.14329137E-05 sigma(3 1)= -3.62520323E-06
sigma(3 3)= 1.94116107E-05 sigma(2 1)= -9.40829732E-06
-Cartesian components of stress tensor (GPa) [Pressure= -3.2769E-01 GPa]
- sigma(1 1)= -5.12824009E-01 sigma(3 2)= 6.99343657E-02
- sigma(2 2)= 9.24788093E-01 sigma(3 1)= -1.06657143E-01
- sigma(3 3)= 5.71109207E-01 sigma(2 1)= -2.76801617E-01
--------------------------------------------------------------------------------
--- Iteration: (48/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -8.9673314254625269E-02 Hartree
>>>>>>>>> Etotal= -1.37251086287567E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.81113165E-05 sigma(3 2)= 3.83547049E-06
sigma(2 2)= 3.42662449E-05 sigma(3 1)= -3.43647623E-06
sigma(3 3)= 2.16295590E-05 sigma(2 1)= -1.08045039E-05
-Cartesian components of stress tensor (GPa) [Pressure= -3.7055E-01 GPa]
- sigma(1 1)= -5.32853238E-01 sigma(3 2)= 1.12843419E-01
- sigma(2 2)= 1.00814756E+00 sigma(3 1)= -1.01104604E-01
- sigma(3 3)= 6.36363490E-01 sigma(2 1)= -3.17879426E-01
--------------------------------------------------------------------------------
--- Iteration: (49/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -1.0122562216089223E-01 Hartree
>>>>>>>>> Etotal= -1.37262638595473E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.86248662E-05 sigma(3 2)= 5.05446758E-06
sigma(2 2)= 3.76859006E-05 sigma(3 1)= -3.25707520E-06
sigma(3 3)= 2.36732291E-05 sigma(2 1)= -1.19956568E-05
-Cartesian components of stress tensor (GPa) [Pressure= -4.1910E-01 GPa]
- sigma(1 1)= -5.47962390E-01 sigma(3 2)= 1.48707545E-01
- sigma(2 2)= 1.10875729E+00 sigma(3 1)= -9.58264447E-02
- sigma(3 3)= 6.96490329E-01 sigma(2 1)= -3.52924348E-01
--------------------------------------------------------------------------------
--- Iteration: (50/50) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---EFFECTIVE POTENTIAL CALCULATION--------------------------------------------
Calculation of the energy with effective potential
--------------------------------------------------------------------------------
Components of total energy (in Hartree) :
Energy of the reference structure : -1.3716141297331200E+02 Hartree
Energy of the ifc part : -1.1453940075861628E-01 Hartree
>>>>>>>>> Etotal= -1.37275952374071E+02
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.89233686E-05 sigma(3 2)= 5.98585547E-06
sigma(2 2)= 4.16794502E-05 sigma(3 1)= -3.09056849E-06
sigma(3 3)= 2.56288889E-05 sigma(2 1)= -1.29424029E-05
-Cartesian components of stress tensor (GPa) [Pressure= -4.7451E-01 GPa]
- sigma(1 1)= -5.56744633E-01 sigma(3 2)= 1.76109919E-01
- sigma(2 2)= 1.22625155E+00 sigma(3 1)= -9.09276488E-02
- sigma(3 3)= 7.54027818E-01 sigma(2 1)= -3.80778575E-01
--------------------------------------------------------------------------------
================================================================================
================================================================================
-
- Proc. 0 individual time (sec): cpu= 0.2 wall= 0.2
================================================================================
+Total cpu time 0.941 and wall time 0.959 sec
multibinit : the run completed succesfully.
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