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/t81_MPI2.abo

357 lines
14 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 19h26 )
- 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 = 2
================================================================================
Read the information in the reference structure in
-/home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t81_ddb.in
to initialize the multibinit input
================================================================================
-outvars_multibinit: echo values of input variables ----------------------
Flags :
ifcflag 1
prt_model 2
strcpli -1
Fit the coefficients :
fit_coeff 1
fit_generateCoeff 1
fit_initializeDat 0
fit_cutoff 5.60000000E+00
fit_option 0
fit_iatom 0
fit_ncoeff 6
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
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
================================================================================
Read the DDB information of the reference system and perform some checks
==== Info on the Cryst% object ====
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.4265196 0.0000000 0.0000000 G(1)= 0.1346526 0.0000000 0.0000000
R(2)= 0.0000000 7.4265196 0.0000000 G(2)= 0.0000000 0.1346526 0.0000000
R(3)= 0.0000000 0.0000000 7.4265196 G(3)= 0.0000000 0.0000000 0.1346526
Unit cell volume ucvol= 4.0959627E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Time-reversal symmetry is present
Reduced atomic positions [iatom, xred, symbol]:
1) 0.0000000 0.0000000 0.0000000 Sr
2) 0.5000000 0.5000000 0.5000000 Ru
3) 0.0000000 0.5000000 0.5000000 O
4) 0.5000000 0.0000000 0.5000000 O
5) 0.5000000 0.5000000 0.0000000 O
DDB file with 5 blocks has been read.
================================================================================
Extraction of the energy of the structure (unit: Hartree)
Energy = -1.735221724034E+02
================================================================================
Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr)
--- !WARNING:
The stress tensor of the reference structure is not specify
The stress tensor will be set to zero
---
================================================================================
Extraction of the clamped elastic tensor (unit:10^2GPa)
3.1281435 1.0182533 1.0182548 -0.0000004 -0.0000033 -0.0000014
1.0182569 3.1281493 1.0182548 -0.0000007 -0.0000003 -0.0000014
1.0182569 1.0182533 3.1281273 -0.0000007 -0.0000033 0.0000003
0.0000000 0.0000000 -0.0000000 0.6540901 0.0000000 0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.6540918 0.0000000
0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 0.6540936
================================================================================
Calculation of acoustic sum rule
================================================================================
Calculation of the interatomic forces from DDB
Homogeneous q point set in the B.Z.
Grid q points : 1
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
The interatomic forces have been obtained
================================================================================
Calculation of dynamical matrix for each ph1l points
Phonon at Gamma, with non-analyticity in the
direction (cartesian coordinates) 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 4.398082E-04 4.398082E-04
4.398082E-04 5.833102E-04 5.833102E-04 5.833102E-04 8.700324E-04
8.700324E-04 8.700324E-04 2.744572E-03 2.744572E-03 2.744572E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 9.652673E+01 9.652673E+01
- 9.652673E+01 1.280218E+02 1.280218E+02 1.280218E+02 1.909500E+02
- 1.909500E+02 1.909500E+02 6.023639E+02 6.023639E+02 6.023639E+02
================================================================================
Calculation of the internal-strain tensor
Force-response internal strain tensor(Unit:Hartree/bohr)
Atom dir strainxx strainyy strainzz strainyz strainxz strainxy
1 x 0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
1 y 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
1 z 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
2 x -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000
2 y 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
2 z 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
3 x 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000
3 y -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
3 z -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
4 x 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 -0.0000000
4 y -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
4 z 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
5 x 0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
5 y 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000
5 z -0.0000000 -0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000
Bound for ifc SR:
x=[ -1 1], y=[ -1 1] and z=[ -1 1]
================================================================================
Impose acoustic sum rule on total ifc
================================================================================
================================================================================
There is no file for the coefficients from polynomial fitting
================================================================================
-Reading the training-set file :
-/home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/paral/Input/t81_HIST
================================================================================
Starting Fit Iterations
-----------------------
Select in total fit_ncoeff = 6 coefficients
In 1 iterations
Over 3 irreducible atoms
Selecting 2 coefficients per atom in each iteration
--------------------------------------------------------------------------------
Start Iteration ( 1/ 1)
--------------------------------------------------------------------------------
Starting Fit process
--------------------------------------------------------------------------------
The coefficients for the fit around atom 1: Sr, will be generated
284 coefficients generated
Goal function values at the begining of the fit process (eV^2/A^2):
Energy : 4.0372994902680415E-05
Forces+Stresses : 7.4805078532507677E-03
Forces : 7.3678370383277398E-03
Stresses : 1.1267081492302754E-04
N Selecting MSDE MSDFS MSDF MSDS
Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2)
1 101 3.6539816213E-05 7.1737339567E-03 7.0615782438E-03 1.1215571290E-04
2 171 3.5781888938E-05 7.0936342089E-03 6.9812431484E-03 1.1239106055E-04
Fitted coefficients at the end of the fit process:
101 => -4.4327826448E-02 (Sr_x-O1_x)^1(Sr_y-O1_y[0 -1 0])^1(Sr_y-O3_y[-1 -1 0])^1
171 => -1.5201595294E-02 (Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^1
Goal function values at the end of the fit process (eV^2/A^2):
Energy : 3.5781888938353268E-05
Forces+Stresses : 7.0936342089015607E-03
Forces : 6.9812431483529669E-03
Stresses : 1.1239106054859269E-04
--------------------------------------------------------------------------------
Starting Fit process
--------------------------------------------------------------------------------
The coefficients present in the effective potential will be used for the fit
The coefficients for the fit around atom 2: Ru, will be generated
60 coefficients generated
Goal function values at the begining of the fit process (eV^2/A^2):
Energy : 4.0372994902680415E-05
Forces+Stresses : 7.4805078532507677E-03
Forces : 7.3678370383277398E-03
Stresses : 1.1267081492302754E-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 10 2.6136693942E-05 6.2292079095E-03 6.1165315838E-03 1.1267632575E-04
4 9 2.4682517226E-05 6.0193720010E-03 5.9065263782E-03 1.1284562285E-04
Fitted coefficients at the end of the fit process:
1 => -4.4614935853E-02 (Sr_x-O1_x)^1(Sr_y-O1_y[0 -1 0])^1(Sr_y-O3_y[-1 -1 0])^1
2 => -1.1721157619E-02 (Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^1
10 => -1.2609313029E-01 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y[1 0 0])^1
9 => 8.0818747419E-02 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y)^1
Goal function values at the end of the fit process (eV^2/A^2):
Energy : 2.4682517225956643E-05
Forces+Stresses : 6.0193720010110179E-03
Forces : 5.9065263781563453E-03
Stresses : 1.1284562285467289E-04
--------------------------------------------------------------------------------
Starting Fit process
--------------------------------------------------------------------------------
The coefficients present in the effective potential will be used for the fit
The coefficients for the fit around atom 3: O1, will be generated
639 coefficients generated
Goal function values at the begining of the fit process (eV^2/A^2):
Energy : 4.0372994902680415E-05
Forces+Stresses : 7.4805078532507677E-03
Forces : 7.3678370383277398E-03
Stresses : 1.1267081492302754E-04
N Selecting MSDE MSDFS MSDF MSDS
Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2)
5 29 1.9883441054E-05 5.3923186870E-03 5.2797231212E-03 1.1259556580E-04
6 144 1.3594815614E-05 4.8795087695E-03 4.7673550808E-03 1.1215368867E-04
Fitted coefficients at the end of the fit process:
1 => -4.6180590616E-02 (Sr_x-O1_x)^1(Sr_y-O1_y[0 -1 0])^1(Sr_y-O3_y[-1 -1 0])^1
2 => -8.0659628443E-03 (Sr_y-O1_y)^2(Sr_x-O2_x[-1 0 -1])^1
3 => -1.5331526078E-01 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y[1 0 0])^1
4 => 9.1023906095E-02 (Ru_x-O1_x)^1(Ru_y-O2_y)^1(Ru_y-O1_y)^1
29 => 1.4292922066E-01 (O1_x-Ru_x)^1(O1_y-Ru_y[-1 0 0])^1(O1_x-O2_x[-1 1 0])^1
144 => 7.9592927971E-02 (O1_y-Ru_y)^1(O1_x-Sr_x)^1(O1_z-Sr_z[0 1 1])^1
Goal function values at the end of the fit process (eV^2/A^2):
Energy : 1.3594815613709580E-05
Forces+Stresses : 4.8795087694940625E-03
Forces : 4.7673550808230514E-03
Stresses : 1.1215368867101115E-04
================================================================================
Generation of the xml file for the model in t81_MPI2_sys.xml
Generation of the xml file for the fitted polynomial in t81_MPI2_coeffs.xml
================================================================================
-
- Proc. 0 individual time (sec): cpu= 1.7 wall= 1.8
================================================================================
+Total cpu time 3.498 and wall time 3.514 sec
multibinit : the run completed succesfully.
Reference in New Issue View Git Blame Copy Permalink