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abinit/tests/tutomultibinit/Refs/tmulti1_2.abo

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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/tutomultibinit/Input/tmulti1_2_model.xml
to initialize the multibinit input
================================================================================
-outvars_multibinit: echo values of input variables ----------------------
Flags :
ifcflag 1
prt_model 1
strcpli -1
Miscellaneous information :
asr 2
Interatomic Force Constants Inputs :
dipdip 0
ifcana 0
ifcout 2000000
natifc 20
atifc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
16 17 18 19 20
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/tutomultibinit/Input/tmulti1_2_model.xml
-Reading the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/tutomultibinit/Input/tmulti1_2_model.xml with Fortran
Bound for ifc SR:
x=[ -1 1], y=[ -1 1] and z=[ -1 1]
================================================================================
Impose acoustic sum rule on total ifc
================================================================================
This effective potential contains :
- Reference energy: -578.5439537588
- Number of types of atoms: 3
- Number of atoms: 20
- Number of cells: 27
- Number of qpoints: 1
- Primitive vectors (unit:Bohr):
9.976886 0.000000 0.000000
0.000000 10.189034 0.000000
0.000000 0.000000 14.203478
- acell (unit:Bohr):
1.000000 1.000000 1.000000
- Dielectric tensor:
6.200351 -0.000000 -0.000000
-0.000000 6.307087 -0.000000
-0.000000 -0.000000 6.241122
- Elastic tensor (unit:10^2GPa):
3.913382 1.336117 1.193677 -0.000000 -0.000000 -0.000000
1.336133 3.802338 1.133580 -0.000000 0.000000 -0.000000
1.193686 1.133590 4.016747 0.000000 -0.000000 -0.000000
-0.000000 -0.000000 -0.000000 1.288461 -0.000000 0.000000
-0.000000 -0.000000 -0.000000 -0.000000 1.215845 -0.000000
-0.000000 -0.000000 -0.000000 0.000000 0.000000 1.423020
- Atoms 1
- atomic number: 20.0000
- atomic mass: 40.0780
- cartesian position: -0.101783 0.475750 3.550869
- Effective charges:
1.575733 0.092865 -0.000000
0.050413 1.594047 -0.000000
0.000000 -0.000000 1.671195
- Atoms 2
- atomic number: 20.0000
- atomic mass: 40.0780
- cartesian position: 0.101783 9.713284 10.652608
- Effective charges:
1.575733 0.092865 -0.000000
0.050413 1.594047 -0.000000
0.000000 -0.000000 1.671195
- Atoms 3
- atomic number: 20.0000
- atomic mass: 40.0780
- cartesian position: 5.090226 5.570267 3.550869
- Effective charges:
1.575733 -0.092865 -0.000000
-0.050413 1.594047 -0.000000
0.000000 -0.000000 1.671195
- Atoms 4
- atomic number: 20.0000
- atomic mass: 40.0780
- cartesian position: 4.886660 4.618767 10.652608
- Effective charges:
1.575733 -0.092865 -0.000000
-0.050413 1.594047 -0.000000
0.000000 -0.000000 1.671195
- Atoms 5
- atomic number: 22.0000
- atomic mass: 47.8800
- cartesian position: 0.000000 5.094517 0.000000
- Effective charges:
7.158348 0.509544 0.740194
-0.683788 7.275065 -0.224224
-0.913938 -0.060930 7.234254
- Atoms 6
- atomic number: 22.0000
- atomic mass: 47.8800
- cartesian position: 0.000000 5.094517 7.101739
- Effective charges:
7.158348 0.509544 -0.740194
-0.683788 7.275065 0.224224
0.913938 0.060930 7.234254
- Atoms 7
- atomic number: 22.0000
- atomic mass: 47.8800
- cartesian position: 4.988443 -0.000000 0.000000
- Effective charges:
7.158348 -0.509544 -0.740194
0.683788 7.275065 -0.224224
0.913938 -0.060930 7.234254
- Atoms 8
- atomic number: 22.0000
- atomic mass: 47.8800
- cartesian position: 4.988443 -0.000000 7.101739
- Effective charges:
7.158348 -0.509544 0.740194
0.683788 7.275065 0.224224
-0.913938 0.060930 7.234254
- Atoms 9
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 0.813640 4.879323 3.550869
- Effective charges:
-1.961900 -0.165097 -0.000000
0.022212 -1.774723 -0.000000
0.000000 -0.000000 -5.155644
- Atoms 10
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 9.163246 5.309710 10.652608
- Effective charges:
-1.961900 -0.165097 -0.000000
0.022212 -1.774723 -0.000000
0.000000 -0.000000 -5.155644
- Atoms 11
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 5.802083 0.215194 10.652608
- Effective charges:
-1.961900 0.165097 -0.000000
-0.022212 -1.774723 -0.000000
0.000000 -0.000000 -5.155644
- Atoms 12
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 4.174803 9.973840 3.550869
- Effective charges:
-1.961900 0.165097 -0.000000
-0.022212 -1.774723 -0.000000
0.000000 -0.000000 -5.155644
- Atoms 13
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 7.055932 2.974908 0.609677
- Effective charges:
-3.386091 -1.629231 -0.000229
-1.579730 -3.547194 -0.099914
0.002266 -0.073502 -1.874903
- Atoms 14
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 2.920954 7.214126 13.593801
- Effective charges:
-3.386091 -1.629231 -0.000229
-1.579730 -3.547194 -0.099914
0.002266 -0.073502 -1.874903
- Atoms 15
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 2.920954 7.214126 7.711416
- Effective charges:
-3.386091 -1.629231 0.000229
-1.579730 -3.547194 0.099914
-0.002266 0.073502 -1.874903
- Atoms 16
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 7.055932 2.974908 6.492062
- Effective charges:
-3.386091 -1.629231 0.000229
-1.579730 -3.547194 0.099914
-0.002266 0.073502 -1.874903
- Atoms 17
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 7.909397 8.069425 0.609677
- Effective charges:
-3.386091 1.629231 0.000229
1.579730 -3.547194 -0.099914
-0.002266 -0.073502 -1.874903
- Atoms 18
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 2.067489 2.119609 13.593801
- Effective charges:
-3.386091 1.629231 0.000229
1.579730 -3.547194 -0.099914
-0.002266 -0.073502 -1.874903
- Atoms 19
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 2.067489 2.119609 7.711416
- Effective charges:
-3.386091 1.629231 -0.000229
1.579730 -3.547194 0.099914
0.002266 0.073502 -1.874903
- Atoms 20
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 7.909397 8.069425 6.492062
- Effective charges:
-3.386091 1.629231 -0.000229
1.579730 -3.547194 0.099914
0.002266 0.073502 -1.874903
================================================================================
There is no file for the coefficients from polynomial fitting
================================================================================
Generation of the xml file for the model in tmulti1_2_model.xml
================================================================================
-
- Proc. 0 individual time (sec): cpu= 0.8 wall= 0.8
================================================================================
+Total cpu time 0.794 and wall time 0.798 sec
multibinit : the run completed succesfully.
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