scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutomultibinit/Refs/tmulti_l_6_1.abo

408 lines
18 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 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/tmulti_l_6_DDB
to initialize the multibinit input
================================================================================
-outvars_multibinit: echo values of input variables ----------------------
Flags :
ifcflag 1
prt_model 4
strcpli -1
Fit the coefficients :
fit_coeff 1
fit_generateCoeff 1
fit_initializeDat 0
fit_cutoff 5.60000000E+00
fit_option 0
fit_iatom 2
fit_ncoeff 12
fit_grid 1 1 1
ts_option 0
fit_rangePower 3 4
fit_dispterms 1
fit_anhaStrain 0
fit_SPCoupling 1
fit_SPC_maxS 1
Miscellaneous information :
asr 2
Interatomic Force Constants Inputs :
dipdip 1
dipdip_range 2 2 2
ifcana 0
ifcout 2000000
natifc 5
atifc 1 2 3 4 5
Description of grid 1 :
brav 1
ngqpt 4 4 4
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)= 7.8411196 0.0000000 0.0000000 G(1)= 0.1275328 0.0000000 0.0000000
R(2)= 0.0000000 7.8411196 0.0000000 G(2)= 0.0000000 0.1275328 0.0000000
R(3)= 0.0000000 0.0000000 7.8411196 G(3)= 0.0000000 0.0000000 0.1275328
Unit cell volume ucvol= 4.8209678E+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 Ba
2) 0.5000000 0.5000000 0.5000000 Hf
3) 0.5000000 0.0000000 0.5000000 O
4) 0.0000000 0.5000000 0.5000000 O
5) 0.5000000 0.5000000 0.0000000 O
DDB file with 12 blocks has been read.
================================================================================
Extraction of the energy of the structure (unit: Hartree)
Energy = -1.343187819874E+02
================================================================================
Dielectric Tensor and Effective Charges
anaddb : Zero the imaginary part of the Dynamical Matrix at Gamma,
and impose the ASR on the effective charges
The violation of the charge neutrality conditions
by the effective charges is as follows :
atom electric field
displacement direction
1 1 -0.000507 0.000000
1 2 0.000000 0.000000
1 3 0.000000 0.000000
2 1 0.000000 0.000000
2 2 -0.000507 0.000000
2 3 0.000000 0.000000
3 1 0.000000 0.000000
3 2 0.000000 0.000000
3 3 -0.000507 0.000000
Effective charge tensors after
imposition of the charge neutrality (if requested by user),
and eventual restriction to some part :
atom displacement
1 1 2.753751E+00 0.000000E+00 0.000000E+00
1 2 0.000000E+00 2.753751E+00 0.000000E+00
1 3 0.000000E+00 0.000000E+00 2.753751E+00
2 1 5.816047E+00 0.000000E+00 0.000000E+00
2 2 0.000000E+00 5.816047E+00 0.000000E+00
2 3 0.000000E+00 0.000000E+00 5.816047E+00
3 1 -2.019049E+00 0.000000E+00 0.000000E+00
3 2 0.000000E+00 -4.531700E+00 0.000000E+00
3 3 0.000000E+00 0.000000E+00 -2.019049E+00
4 1 -4.531700E+00 0.000000E+00 0.000000E+00
4 2 0.000000E+00 -2.019049E+00 0.000000E+00
4 3 0.000000E+00 0.000000E+00 -2.019049E+00
5 1 -2.019049E+00 0.000000E+00 0.000000E+00
5 2 0.000000E+00 -2.019049E+00 0.000000E+00
5 3 0.000000E+00 0.000000E+00 -4.531700E+00
Now, the imaginary part of the dynamical matrix is zeroed
================================================================================
Extraction of the stress tensor (unit: GPa) and forces (unit: Ha/bohr)
Cartesian components of forces (hartree/bohr)
1 0.00000000E+00 0.00000000E+00 0.00000000E+00
2 0.00000000E+00 0.00000000E+00 0.00000000E+00
3 0.00000000E+00 0.00000000E+00 0.00000000E+00
4 0.00000000E+00 0.00000000E+00 0.00000000E+00
5 0.00000000E+00 0.00000000E+00 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.23642476E-11 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.23642563E-11 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.23642563E-11 sigma(2 1)= 0.00000000E+00
================================================================================
Extraction of the clamped elastic tensor (unit:10^2GPa)
3.4403978 0.8535133 0.8535134 0.0000000 0.0000001 0.0000004
0.8535133 3.4403977 0.8535134 0.0000001 0.0000000 0.0000004
0.8535133 0.8535133 3.4403975 0.0000001 0.0000001 -0.0000004
-0.0000000 0.0000000 0.0000000 0.9606190 0.0000000 0.0000000
0.0000000 -0.0000000 0.0000000 0.0000000 0.9606190 0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.9606190
================================================================================
Calculation of acoustic sum rule
================================================================================
Calculation of the interatomic forces from DDB
Homogeneous q point set in the B.Z.
Grid q points : 64
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00
2) 2.50000000E-01 0.00000000E+00 0.00000000E+00
3) 5.00000000E-01 0.00000000E+00 0.00000000E+00
4) -2.50000000E-01 0.00000000E+00 0.00000000E+00
5) 0.00000000E+00 2.50000000E-01 0.00000000E+00
6) 2.50000000E-01 2.50000000E-01 0.00000000E+00
7) 5.00000000E-01 2.50000000E-01 0.00000000E+00
8) -2.50000000E-01 2.50000000E-01 0.00000000E+00
9) 0.00000000E+00 5.00000000E-01 0.00000000E+00
10) 2.50000000E-01 5.00000000E-01 0.00000000E+00
11) 5.00000000E-01 5.00000000E-01 0.00000000E+00
12) -2.50000000E-01 5.00000000E-01 0.00000000E+00
13) 0.00000000E+00 -2.50000000E-01 0.00000000E+00
14) 2.50000000E-01 -2.50000000E-01 0.00000000E+00
15) 5.00000000E-01 -2.50000000E-01 0.00000000E+00
16) -2.50000000E-01 -2.50000000E-01 0.00000000E+00
17) 0.00000000E+00 0.00000000E+00 2.50000000E-01
18) 2.50000000E-01 0.00000000E+00 2.50000000E-01
19) 5.00000000E-01 0.00000000E+00 2.50000000E-01
20) -2.50000000E-01 0.00000000E+00 2.50000000E-01
21) 0.00000000E+00 2.50000000E-01 2.50000000E-01
22) 2.50000000E-01 2.50000000E-01 2.50000000E-01
23) 5.00000000E-01 2.50000000E-01 2.50000000E-01
24) -2.50000000E-01 2.50000000E-01 2.50000000E-01
25) 0.00000000E+00 5.00000000E-01 2.50000000E-01
26) 2.50000000E-01 5.00000000E-01 2.50000000E-01
27) 5.00000000E-01 5.00000000E-01 2.50000000E-01
28) -2.50000000E-01 5.00000000E-01 2.50000000E-01
29) 0.00000000E+00 -2.50000000E-01 2.50000000E-01
30) 2.50000000E-01 -2.50000000E-01 2.50000000E-01
31) 5.00000000E-01 -2.50000000E-01 2.50000000E-01
32) -2.50000000E-01 -2.50000000E-01 2.50000000E-01
33) 0.00000000E+00 0.00000000E+00 5.00000000E-01
34) 2.50000000E-01 0.00000000E+00 5.00000000E-01
35) 5.00000000E-01 0.00000000E+00 5.00000000E-01
36) -2.50000000E-01 0.00000000E+00 5.00000000E-01
37) 0.00000000E+00 2.50000000E-01 5.00000000E-01
38) 2.50000000E-01 2.50000000E-01 5.00000000E-01
39) 5.00000000E-01 2.50000000E-01 5.00000000E-01
40) -2.50000000E-01 2.50000000E-01 5.00000000E-01
41) 0.00000000E+00 5.00000000E-01 5.00000000E-01
42) 2.50000000E-01 5.00000000E-01 5.00000000E-01
43) 5.00000000E-01 5.00000000E-01 5.00000000E-01
44) -2.50000000E-01 5.00000000E-01 5.00000000E-01
45) 0.00000000E+00 -2.50000000E-01 5.00000000E-01
46) 2.50000000E-01 -2.50000000E-01 5.00000000E-01
47) 5.00000000E-01 -2.50000000E-01 5.00000000E-01
48) -2.50000000E-01 -2.50000000E-01 5.00000000E-01
49) 0.00000000E+00 0.00000000E+00 -2.50000000E-01
50) 2.50000000E-01 0.00000000E+00 -2.50000000E-01
51) 5.00000000E-01 0.00000000E+00 -2.50000000E-01
52) -2.50000000E-01 0.00000000E+00 -2.50000000E-01
53) 0.00000000E+00 2.50000000E-01 -2.50000000E-01
54) 2.50000000E-01 2.50000000E-01 -2.50000000E-01
55) 5.00000000E-01 2.50000000E-01 -2.50000000E-01
56) -2.50000000E-01 2.50000000E-01 -2.50000000E-01
57) 0.00000000E+00 5.00000000E-01 -2.50000000E-01
58) 2.50000000E-01 5.00000000E-01 -2.50000000E-01
59) 5.00000000E-01 5.00000000E-01 -2.50000000E-01
60) -2.50000000E-01 5.00000000E-01 -2.50000000E-01
61) 0.00000000E+00 -2.50000000E-01 -2.50000000E-01
62) 2.50000000E-01 -2.50000000E-01 -2.50000000E-01
63) 5.00000000E-01 -2.50000000E-01 -2.50000000E-01
64) -2.50000000E-01 -2.50000000E-01 -2.50000000E-01
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 4.855216E-04 4.855216E-04
4.855216E-04 8.565574E-04 8.565574E-04 8.565574E-04 9.382818E-04
9.382818E-04 9.382818E-04 2.363951E-03 2.363951E-03 2.363951E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 1.065597E+02 1.065597E+02
- 1.065597E+02 1.879926E+02 1.879926E+02 1.879926E+02 2.059290E+02
- 2.059290E+02 2.059290E+02 5.188273E+02 5.188273E+02 5.188273E+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=[ -2 2], y=[ -2 2] and z=[ -2 2]
================================================================================
Generation of new ifc
dipdip is set to one, the dipole-dipole interation is recompute.
Bound for ifc (LR):
x=[ 0 1], y=[ 0 1] and z=[ 0 1]
Computation of new dipole-dipole interaction.
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/tutomultibinit/Input/tmulti_l_6_HIST.nc
--------------------------------------------------------------------------------
Starting Fit process
--------------------------------------------------------------------------------
The coefficients for the fit around atom 2: Hf, will be generated
364 coefficients generated
Goal function values at the begining of the fit process (eV^2/A^2):
Energy : 2.2780101689771812E-03
Forces+Stresses : 3.9733623695669733E-02
Forces : 2.4711895759431803E-02
Stresses : 1.5021727936237931E-02
N Selecting MSDE MSDFS MSDF MSDS
Coefficient (eV^2/A^2) (eV^2/A^2) (eV^2/A^2) (eV^2/A^2)
1 362 3.0218143507E-03 2.5361517551E-02 1.9610735625E-02 5.7507819254E-03
2 21 5.2474393977E-04 2.0833324572E-02 1.5132460946E-02 5.7008636263E-03
3 330 5.2109881376E-04 1.7937166356E-02 1.2211480468E-02 5.7256858874E-03
4 263 3.4978884787E-04 1.6263427214E-02 1.1761986012E-02 4.5014412022E-03
5 268 4.1406112058E-04 1.5070000684E-02 1.2012362120E-02 3.0576385644E-03
6 7 1.5183070698E-04 1.3942109253E-02 1.0846491448E-02 3.0956178052E-03
7 145 1.6144479903E-04 1.3082297553E-02 1.0135821825E-02 2.9464757285E-03
8 134 1.6206329217E-04 1.2657475692E-02 9.7165833551E-03 2.9408923369E-03
9 272 1.7654005220E-04 1.2400556707E-02 9.7178924586E-03 2.6826642482E-03
10 336 1.8332292087E-04 1.2147135160E-02 9.4429523365E-03 2.7041828235E-03
11 358 1.7652991665E-04 1.1902597412E-02 9.4009401909E-03 2.5016572208E-03
12 138 1.7493658871E-04 1.1685295009E-02 9.1861221049E-03 2.4991729040E-03
Fitted coefficients at the end of the fit process:
362 => -4.2783881075E-01 (Hf_x-O2_x)^2(eta_1)^1
21 => -3.3276464410E-03 (Hf_x-O1_x)^2(Hf_y-O3_y)^1(Hf_z-O1_z)^1
330 => -3.9595459596E-02 (Hf_y-O1_y)^3
263 => -1.8035610799E-02 (Hf_x-O1_x)^1(Hf_y-O2_y)^1(eta_1)^1
268 => -1.6019155874E-02 (Hf_y-O3_y)^2(eta_1)^1
7 => 1.9647811665E-03 (Hf_x-O1_x)^4
145 => -1.4145340965E-02 (Hf_x-O1_x)^2(Hf_y-O1_y)^2
134 => 2.5874575949E-03 (Hf_x-O1_x)^2(Hf_z-O3_z)^1
272 => 5.0179299169E-03 (Hf_x-O1_x)^1(Hf_z-O2_z)^1(eta_4)^1
336 => 3.5345820000E-02 (Hf_y-O1_y)^3(Hf_y-O1_y[0 1 0])^1
358 => -8.6418289927E-02 (Hf_y-O1_y)^2(eta_1)^1
138 => -3.0147200326E-03 (Hf_x-O1_x)^1(Hf_y-O2_y)^1(Hf_y-O1_y)^1
Goal function values at the end of the fit process (eV^2/A^2):
Energy : 1.7493658871167673E-04
Forces+Stresses : 1.1685295008892599E-02
Forces : 9.1861221049251689E-03
Stresses : 2.4991729039674291E-03
================================================================================
Generation of the xml file for the fitted polynomial in tmulti_l_6_1_coeffs.xml
================================================================================
-
- Proc. 0 individual time (sec): cpu= 67.1 wall= 67.2
================================================================================
+Total cpu time 67.117 and wall time 67.161 sec
multibinit : the run completed succesfully.
Reference in New Issue View Git Blame Copy Permalink