scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/paral/Refs/t82_MPI4.abo

247 lines
8.8 KiB
Plaintext
Raw Permalink Blame History

******************************************************************************************
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/t82_sys.xml
to initialize the multibinit input
================================================================================
-outvars_multibinit: echo values of input variables ----------------------
Flags :
ifcflag 1
prt_model 1
strcpli -1
Fit the coefficients :
fit_coeff 1
fit_generateCoeff 1
fit_initializeDat 0
fit_cutoff 3.80000000E+00
fit_option 0
fit_iatom -1
fit_ncoeff 2
fit_grid 1 1 1
ts_option 0
fit_rangePower 3 3
fit_dispterms 1
fit_anhaStrain 0
fit_SPCoupling 1
fit_SPC_maxS 1
fit_nfixcoeff 2
fit_fixcoeff 1 2
Miscellaneous information :
asr 2
Interatomic Force Constants Inputs :
dipdip 1
dipdip_range 1 1 1
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/t82_sys.xml
-Reading the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t82_sys.xml with Fortran
Bound for ifc SR:
x=[ -1 1], y=[ -1 1] and z=[ -1 1]
================================================================================
Generation of new ifc
dipdip is set to one, the dipole-dipole interation is recompute.
Bound for ifc (LR):
x=[ 0 0], y=[ 0 0] and z=[ 0 0]
Computation of new dipole-dipole interaction.
Impose acoustic sum rule on total ifc
================================================================================
This effective potential contains :
- Reference energy: -173.5221724034
- Number of types of atoms: 3
- Number of atoms: 5
- Number of cells: 21
- Number of qpoints: 1
- Primitive vectors (unit:Bohr):
7.426520 0.000000 0.000000
0.000000 7.426520 0.000000
0.000000 0.000000 7.426520
- acell (unit:Bohr):
1.000000 1.000000 1.000000
- Dielectric tensor:
1.000000 0.000000 0.000000
0.000000 1.000000 0.000000
0.000000 0.000000 1.000000
- Elastic tensor (unit:10^2GPa):
3.128144 1.018257 1.018257 0.000000 0.000000 0.000000
1.018253 3.128149 1.018253 0.000000 0.000000 -0.000000
1.018255 1.018255 3.128127 -0.000000 -0.000000 -0.000000
-0.000000 -0.000001 -0.000001 0.654090 0.000000 0.000000
-0.000003 -0.000000 -0.000003 0.000000 0.654092 0.000000
-0.000001 -0.000001 0.000000 0.000000 0.000000 0.654094
- Atoms 1
- atomic number: 38.0000
- atomic mass: 87.6200
- cartesian position: 0.000000 0.000000 0.000000
- Effective charges:
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
- Atoms 2
- atomic number: 44.0000
- atomic mass: 101.0700
- cartesian position: 3.713260 3.713260 3.713260
- Effective charges:
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
- Atoms 3
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 0.000000 3.713260 3.713260
- Effective charges:
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
- Atoms 4
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 3.713260 0.000000 3.713260
- Effective charges:
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
- Atoms 5
- atomic number: 8.0000
- atomic mass: 15.9994
- cartesian position: 3.713260 3.713260 0.000000
- Effective charges:
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
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/t82_coeffs.xml
-Reading the file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t82_coeffs.xml with Fortran
================================================================================
-Reading the training-set file :
-/home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t81_HIST
--------------------------------------------------------------------------------
Starting Fit process
--------------------------------------------------------------------------------
The coefficients present in the effective potential will be used for the fit
The coefficients for the fit will be generated with all cross terms
60 coefficients generated
Goal function values at the begining of the fit process (eV^2/A^2):
Energy : 4.0372993354979415E-05
Forces+Stresses : 7.4805078532501797E-03
Forces : 7.3678370383271812E-03
Stresses : 1.1267081492299897E-04
N Selecting MSDE MSDFS MSDF MSDS
Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2)
3 3 9.8269214433E-06 3.9567592281E-03 3.8455245457E-03 1.1123468238E-04
4 4 1.0210073957E-05 3.7452864193E-03 3.6335882956E-03 1.1169812362E-04
Fitted coefficients at the end of the fit process:
1 => 1.8804979988E+00 (Ru_x-O1_x)^2(Ru_y-O1_y)^2
2 => 1.2571058361E-01 (Sr_x-Ru_x)^4
3 => -5.8288686787E-01 (Sr_x-O1_x)^1(Sr_y-O1_y)^1(Ru_x-O1_x)^1(Ru_y-O1_y)^1
4 => 9.0098977360E-02 (Ru_x-O1_x)^1(Ru_y-O1_y)^1(O1_x-O2_x)^1
Goal function values at the end of the fit process (eV^2/A^2):
Energy : 1.0210073957240299E-05
Forces+Stresses : 3.7452864192510358E-03
Forces : 3.6335882956341505E-03
Stresses : 1.1169812361688500E-04
================================================================================
Generation of the xml file for the model in t82_MPI4_model.xml
================================================================================
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 1.2
================================================================================
+Total cpu time 4.555 and wall time 4.578 sec
multibinit : the run completed succesfully.
Reference in New Issue View Git Blame Copy Permalink