multibinit input variables¶
This document lists and provides the description of the name (keywords) of the multibinit input variables to be used in the input file for the multibinit executable.
analyze_anh_pot¶
Mnemonics: ANALYZE ANHarmonic POTential
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t98.in
 0 → Nothing.
 1 → Print energy contribution of each anharmonic term in the effective Potential. If it is a Molecular Dynamics (MD) run, the contribution of each term is printed for each MDstep into MD_anharmonic_terms_energy.dat . If the effective potential is tested against a test set the contribution of each term for each configuration in the test set is printed in TES_anharmonic_terms_energy.dat . If the effective potential is fitted, the contribution of each selected term for each configuration in the training set is printed in TRS_anharmonic_terms_energy.dat
bmass¶
Mnemonics: Barostat MASS
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 10
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
See bmass
bound_SPCoupling¶
Mnemonics: BOUND Strain Phonon COUPLING coefficients
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
Flag to activate the strain phonon coupling. When the bound process will generate the possible coefficients for the fit, if this input variable is set to 1, the generator will consider coefficients like (SrTi)^2 eta^2
bound_anhaStrain¶
Mnemonics: BOUND ANHArmonic STRAIN coefficients
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
Flag to activate the anharmonic strain. When the bound process will generate the possible coefficients for the fit, if this input variable is set to 1, the generator will consider coefficients like eta^4
bound_cell¶
Mnemonics: BOUND superCELL size for the molecular dynamics
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: (3)
Default value: 6,6,6
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
When the process will try a given model, this input variable is used to set the size of the supercell for the molecular dynamics
bound_cutoff¶
Mnemonics: BOUND CUT OFF
Mentioned in topic(s): topic_BoundingProcess
Variable type: real
Dimensions: scalar
Default value: 1 unit cell
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
Cutoff for the anharmonic phonon interaction during the bound process (in Bohr)
bound_maxCoeff¶
Mnemonics: BOUND MAX COEFFicient
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
Number of maximum additional coefficients for the bound process
bound_model¶
Mnemonics: BOUND COEFFicient
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [0/6] in multibinit tutorials
Flag to activate the bound process:

0 → Do not activate the bound process

1 → This option will generate all the possible combinations of coefficients from 1 to bound_maxCoeff. Some constrains are imposed during the generation and the fit of the coefficients, they have to be positive and with even power. Finaly, the code will try all the possible combinations and try to find a bounded model.

2 → new version This option will generate a set of coefficients with a power range defined by bound_rangePower and keep only the coefficients with even power. Then the procedure is similar to the fit process with the constrains to only keep positive coefficients. The bound process will select the coefficients one by one up to bound_maxCoeff and try if the model is bound at each step of the process.
Related variables:1 and 2 The number of maximum additional coefficient in the polynome (bound_maxCoeff), the power range for the additional coefficients (bound_rangePower), the cut off of the additional interactions (bound_cutoff)
*3 → Check each anharmonic term in the effective potential. If the term contains has a negative coefficient and is even in its displacement or contains odd powers in the displacement generate high order bounding terms of the same combination of displacement within the range of powers defined by the user (bound_rangePower). The coefficients of the added highorder terms are optimized until the precision of the original effective potential is retained.
bound_rangePower¶
Mnemonics: BOUND RANGE POWER
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: (2)
Default value: 6,6
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [0/6] in multibinit tutorials
Range of the power for the additional coefficients in the bound process
bound_step¶
Mnemonics: BOUND number of STEP for the molecular dynamics
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: scalar
Default value: 1000
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
When the process will try a given model, this input variable is used to set the maximum number of molecular dynamics steps
bound_temp¶
Mnemonics: BOUND TEMPerature for the molecular dynamics (in Kelvin)
Mentioned in topic(s): topic_BoundingProcess
Variable type: integer
Dimensions: scalar
Default value: 500
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t15.in
When the process will try a given model, this input variable is used to set the temperature for the molecular dynamics
coefficients¶
Mnemonics: values of the COEFFICIENTS
Mentioned in topic(s): topic_LatticeModel
Variable type: real
Dimensions: (ncoeff)
Default value: 0.0
Added in version: before_v9
Test list (click to open). Moderately used, [17/48] in all multibinit tests, [0/6] in multibinit tutorials
Set the values of the coefficients present in the XML file
dipdip¶
Mnemonics: DIPoleDIPole interaction
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Very frequently used, [37/48] in all multibinit tests, [2/6] in multibinit tutorials
 paral: t80.in, t80.in, t80.in …
 tutomultibinit: tmulti1_1.in, tmulti1_2.in …
 v8: t06.in, t09.in, t10.in …
 0 → Do not recompute the dipoledipole interaction.
 1 → Recompute the dipoledipole interaction based on ewald summation .
dipdip_prt¶
Mnemonics: DIPoleDIPole PRinT
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Very frequently used, [35/48] in all multibinit tests, [0/6] in multibinit tutorials
 1 → Print the dipoledipole interaction into the XML.
 0 → Do not print the dipoledipole interaction into the XML.
dipdip_range¶
Mnemonics: DipoleDipole interaction
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: (3)
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Depending of the cases, the range of the dipoledipole interaction will be parameted by:
 dipdip_range if superior to ncell and superior to shortrange interaction
 ncell if dipdip_range inferior to ncell
 shortrange if dipdip_range inferior to shortrange interaction
For example:
* if dipdip_range = 2 2 2 and the short range interaction if 3 3 3, the dipdip interaction will be set on 3 3 3 * if ncell = 15 15 15 and the dipdip_range is 6 6 6, the dipdip interaction will be set on 15 15 15
dtion¶
Mnemonics: Delta Time for IONs
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 100
Added in version: before_v9
Test list (click to open). Moderately used, [4/48] in all multibinit tests, [0/6] in multibinit tutorials
See dtion
dynamics¶
Mnemonics: Dynamics option for Multibinit
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Very frequently used, [32/48] in all multibinit tests, [4/6] in multibinit tutorials
 paral: t80.in, t80.in, t80.in …
 tutomultibinit: tmulti1_3.in, tmulti5_1.in, tmulti5_2.in …
 v8: t06.in, t09.in, t10.in …
 v9: t81.in, t82.in, t83.in …
Set the Dynamics option for Multibinit. This option is equivalent to ionmov for numbers < 100. For numbers >100, it uses algorithms implemented inside Multibinit:

0 → do nothing

12 → Isokinetic ensemble molecular dynamics. The equation of motion of the ions in contact with a thermostat are solved with the algorithm proposed by Zhang [J. Chem. Phys. 106, 6102 (1997)], as worked out by Minary et al [J. Chem. Phys. 188, 2510 (2003)]. The conservation of the kinetic energy is obtained within machine precision, at each step. Purpose: Molecular dynamics Cell optimization: No (Use optcell=0 only)

13 → Isothermal/isenthalpic ensemble. The equation of motion of the ions in contact with a thermostat and a barostat are solved with the algorithm proposed by Martyna, Tuckermann Tobias and Klein [Mol. Phys., 1996, p. 1117]. If optcell=1 or 2, the mass of the barostat (bmass) must be given in addition. Purpose: Molecular dynamics Cell optimization: Yes (if optcell/=0) Related variables: The time step (dtion), the temperatures (mdtemp), the number of thermostats (nnos), and the masses of thermostats (qmass).

101 → NVE ensemble with velocity Verlet algorithm [Swope1982] . Purpose: Molecular dynamics Cell optimization: No (Use optcell=0 only) Related variables: The time step (dtion), the temperatures (temperature). The time step should be small enough to make the energy conserved. The temperature is set to intialize the velocities of the atoms, which is in principle not preserved during the NVE run.

102 → NVT ensemble with Langevin algorithm. [Vanden2006] . Purpose: Molecular dynamics Cell optimization: No (Use optcell=0 only) Related variables: The time step (dtion), the temperatures (temperature), the friction latt_friction. The atoms are coupled to the heat bath, which is represented by a gauss noise in the forces, whose amplitude is defined by the temperature, and a friction term.

103 → NVT ensemble. The temperature is approached by scaling the velocity of atoms. The method is proposed by Berendsen et al. in J. Chem. Phys., 81 3684â€“3690 (1984) [Berendsen1984]. Note that this method does NOT generate properly the thermostated ensemble. It does not have the correct distribution of the kinetic energy but have the correct average. However, it approches the target temperature exponentially without oscillation, for which the steps can be easily controlled. Purpose: Molecular dynamics Cell optimization: No (Use optcell=0 only) Related variables: The time step (dtion), the temperatures (temperature), the ion relaxation time latt_taut.

120 → Dummy mover. Atoms does not move. For testing only.
energy_reference¶
Mnemonics: Energy of the refences structure
Characteristics: ENERGY
Mentioned in topic(s): topic_LatticeModel
Variable type: real
Dimensions: scalar
Default value: 0.0
Added in version: before_v9
Test list (click to open). Moderately used, [10/48] in all multibinit tests, [0/6] in multibinit tutorials
Set the energy of the reference structure (from the DFT calculation) if the energy of the reference is not specified in the DDB, (for example if the DDB file of the ground states is not merged), or not specified in the XML file), (by default in Hartree).
fit_SPCoupling¶
Mnemonics: FIT anharmonic StrainPhonon COUPLING coefficients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [9/48] in all multibinit tests, [0/6] in multibinit tutorials
Flag to activate the strain phonon coupling. This option will add coefficients like (SrTi)^1 (eta^4)
fit_anhaStrain¶
Mnemonics: FIT ANHARmonic STRAIN coefficients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Flag to activate the anharmonic strain. This option will add coefficients like (eta^4)
fit_bancoeff¶
Mnemonics: FIT BANed COEFFicients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: (fit_nbancoeff)
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Indices of the banned coefficients during the fit process of the model
fit_coeff¶
Mnemonics: FIT anharmonic COEFFficients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [11/48] in all multibinit tests, [0/6] in multibinit tutorials

0 → do not active the fit process

1 → Activate the fit process. This option will first generate a set of coefficients if fit_generateCoeff is set to one. This generation is mainly parametrized by fit_rangePower and fit_cutoff. You can also provided a list of coefficients with the model_anharmonic.MXL (see multibinit help file). Then the fit process will select the coefficients one by one up to fit_ncoeff (see this paper for the details of the procedure).

1 → only for developers, print the files for the scripts
fit_cutoff¶
Mnemonics: FIT CUTOFF of the anharmonic phonon interaction
Mentioned in topic(s): topic_FitProcess
Variable type: real
Dimensions: scalar
Default value: Unit cell
Added in version: before_v9
Test list (click to open). Moderately used, [9/48] in all multibinit tests, [0/6] in multibinit tutorials
Cutoff for the anharmonic phonon interaction (in Bohr)
fit_fixcoeff¶
Mnemonics: FIT FIXed COEFFicients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: (fit_nfixcoeff)
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [5/48] in all multibinit tests, [0/6] in multibinit tutorials
Indices of the imposed coefficients during the fit process for the model:
fit_generateCoeff¶
Mnemonics: FIT GENERATE anharmonic COEFFicient
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [0/6] in multibinit tutorials
Flag to activate the generation of the anharmonic coefficient for the fit process
Related variables: The power range of the coefficients (fit_rangePower), the cut off of the interactions (fit_cutoff), the flag to add anharmonic strain (fit_anhaStrain), the flag to add phonon strain coupling (fit_SPCoupling)
fit_initializeData¶
Mnemonics: FIT INITIALIZE DATA for the fit
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t14.in
Flag to de/activate the precomputing and storage of all the data for the fit, it will reduce the computation time but increase a lot the memory…
fit_nbancoeff¶
Mnemonics: FIT Number of BANed COEFFicients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Number of imposed coefficients during the fit process of the model:

0 → do not ban coefficients

n → ban n coefficients (requires fit_bancoeff input variable)
fit_ncoeff¶
Mnemonics: FIT Number of COEFFicients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [11/48] in all multibinit tests, [0/6] in multibinit tutorials
Give the number of anharmonic coefficients to add in the model during the fit process
fit_nfixcoeff¶
Mnemonics: FIT Number of FIXed COEFFicients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [6/48] in all multibinit tests, [0/6] in multibinit tutorials
Number of imposed coefficients during the fit process for the model:

1 → fix all the coefficients

0 → do not fix coefficients

n → fix n coefficients (requires fit_fixcoeff input variable)
fit_rangePower¶
Mnemonics: FIT RANGE POWER for the coefficients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: (2)
Default value: 3 4
Added in version: before_v9
Test list (click to open). Moderately used, [9/48] in all multibinit tests, [0/6] in multibinit tutorials
Set the range of the powers for the anharmonic coefficients
fit_tolMSDE¶
Mnemonics: FIT TOLerance on Mean Standard Deviation of the Energy
Mentioned in topic(s): topic_FitProcess
Variable type: real
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Tolerance of the fit based on the Mean Standard Deviation of the Energy in (meV/atm)
fit_tolMSDF¶
Mnemonics: FIT TOLerance on Mean Standard Deviation of the Forces
Mentioned in topic(s): topic_FitProcess
Variable type: real
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Tolerance of the fit based on the Mean Standard Deviation of the Forces (eV^{2/A}2)
fit_tolMSDFS¶
Mnemonics: FIT TOLerance on Mean Standard Deviation of the Forces and Stresses
Mentioned in topic(s): topic_FitProcess
Variable type: real
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Tolerance of the fit based on the Mean Standard Deviation of the Forces and Sressses (eV^{2/A}2)
fit_tolMSDS¶
Mnemonics: FIT TOLerance on Mean Standard Deviation of the Stresses
Mentioned in topic(s): topic_FitProcess
Variable type: real
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Tolerance of the fit based on the Mean Standard Deviation of the Stresses in (eV^{2/A}2)
latt_friction¶
Mnemonics: LATTice dynamics FRICTION parameter
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0.0001
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t83.in
Parameter of the friction coefficient used in Langevin dynamcis dynamics =102. Typical value is 1e4 to 1e2.
latt_taup¶
Mnemonics: LATTice dynamics relaxation time TAUP
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 1000
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Parameter used in Berendsen lattice dynamcis dynamics =103, in which the pressure is relaxed exponentially to the target temperature, with the characteristic time of latt_taup. The unit is atomic unit, same as dtion.
latt_taut¶
Mnemonics: LATTice dynamics relaxation time TAUT
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 1000
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t84.in
Parameter used in Berendsen lattice dynamcis dynamics =102 and 103, in which the temperature is relaxed exponentially to the target temperature, with the characteristic time of latt_taut. The unit is atomic unit, same as dtion.
ncell¶
Mnemonics: Number of Cell
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: (3)
Default value: [6, 6, 6]
Added in version: before_v9
Test list (click to open). Very frequently used, [36/48] in all multibinit tests, [4/6] in multibinit tutorials
 paral: t80.in, t80.in, t80.in …
 tutomultibinit: tmulti1_3.in, tmulti5_1.in, tmulti5_2.in …
 v8: t06.in, t09.in, t10.in …
 v9: t81.in, t82.in, t83.in …
Give the size of the supercell for the dynamics
ncoeff¶
Mnemonics: Number of anharmonic COEFFicients
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [17/48] in all multibinit tests, [0/6] in multibinit tutorials
Set the number of anharmonic coefficients in the model. This number have to be in agreement with the number of coefficients present in the XML file.
If ncoeff /= 0, coefficients have to be present in the input files
nctime¶
Mnemonics: NetCdf TIME between output of molecular dynamics informations
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [10/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in, t83.in, t84.in, t85.in
Set the number of step between output the molecular dynamics informations in the NetCDF file
ngqpt¶
Mnemonics: Number of Grids points for Q PoinTs
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: (3)
Default value: 3*1
Added in version: before_v9
Test list (click to open). Moderately used, [10/48] in all multibinit tests, [⅙] in multibinit tutorials
The MonkhorstPack grid linear dimensions, for the DDB (coarse grid).
nnos¶
Mnemonics: Number of NOSe masses
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
See nnos
nqshft¶
Mnemonics: Number of Q SHiFTs
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
The number of vector shifts of the simple Monkhorst and Pack grid, needed to generate the coarse grid of q points (for the series of fine grids, the number of shifts it is always taken to be 1). Usually, put it to 1. Use 2 if BCC sampling (Warning: not BCC lattice, BCC sampling), and 4 for FCC sampling (Warning: not FCC lattice, FCC sampling).
ntime¶
Mnemonics: Number of TIME step
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 200
Added in version: before_v9
Test list (click to open). Very frequently used, [32/48] in all multibinit tests, [4/6] in multibinit tutorials
 paral: t80.in, t80.in, t80.in …
 tutomultibinit: tmulti1_3.in, tmulti5_1.in, tmulti5_2.in …
 v8: t06.in, t09.in, t10.in …
 v9: t81.in, t82.in, t83.in …
Number of step for the dynamics.
opt_coeff¶
Mnemonics: OPTimize Cofficients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: (opt_ncoeff)
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t99.in
Indices of the terms to refit in the effective potential.
opt_effpot¶
Mnemonics: OPTimize EFFective POTential
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t99.in
 0 → Nothing.
 1 → Turn on reading of optimization of effective potential keywords (opt_). The optimization process gives the user the ability to refit the coefficients of specified terms with respect to the training set while keeping the rest fixed.
Related variables: The number of coefficients to refit (opt_ncoeff), the indices of the coefficients to optimize (opt_coeff).
opt_ncoeff¶
Mnemonics: OPTimize NUMBER of COEFFicients
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t99.in
 Number of anharmonic terms to refit in the effective potential. Related variables: opt_coeff
optcell¶
Mnemonics: OPTimize the CELL shape and dimensions
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [12/48] in all multibinit tests, [⅙] in multibinit tutorials
See optcell
prt_model¶
Mnemonics: Effective potential XML output
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Very frequently used, [47/48] in all multibinit tests, [⅚] in multibinit tutorials
 paral: t80.in, t80.in, t80.in …
 tutomultibinit: tmulti1_1.in, tmulti1_2.in, tmulti5_1.in …
 v8: t06.in, t09.in, t10.in …
 v9: t81.in, t82.in, t83.in …
 0 → do nothing (Default).

1 → Generate the XML file with:
* The system definition and the model (Harmonic + Anharmonic) in _model.xml

2 → Generate two XML files with:
* The system definition and the model (Harmonic) in _sys.XML * The model (Anharmonic) in _coeffs.xml

3 → Generate only one XML file with:
* The system definition and the model (Harmonic) in _sys.XML

4 → Generate only one XML file with:
* The model (Anharmonic) in _coeffs.xml
qmass¶
Mnemonics: Q thermostat MASS
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: real
Dimensions: (nnos)
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
See qmass
restartxf¶
Mnemonics: RESTART from (X,F) history
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t38.in
See restartxf
slc_coupling¶
Mnemonics: SpinLatticeCoupling_Coupling
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: 9.0.0
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t83.in
Which spinlattice coupling terms are used in the calculation, different terms can be combined in a binary fashion, i.e. 1010 turns on all terms quadratic in spin.

0 → No coupling.

0001 → Coupling term linear in spin and lattice coordinate

0010 → Coupling term quadratic in spin and linear in lattice coordinate

0100 → Coupling term linear in spin and quadratic in lattice coordinate

1000 → Coupling term quadratic in spin and lattice coordinate
spin_calc_thermo_obs¶
Mnemonics: SPIN CALCulate THERMO dynamics OBServables
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_2.in
Flag to calculate spin thermo dynamics observables, including the specific heat, magnetic susceptibility, Binder U4 value. It’s recommend to always calculate these observables.

0 → do not calculate.

1 → calculate.
spin_damping¶
Mnemonics: SPIN gilbert DAMPING factor
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 1.0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t82.in
Gilbert damping factor in LLG equation for spin dynamics.

negative value → use damping factor from spin xml file.

positive value → use as damping factor. The value should be between 0.0 and 1.0 (both included).
spin_dt¶
Mnemonics: SPIN Delta Time
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 100
Added in version: before_v9
Test list (click to open). Moderately used, [7/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
Time step for spin dynamics. Default value is 100. Default unit is atomic unit (2.419e17 s). S, Sec or Second can be appended as unit. (e.g. 1e16 Sec).
spin_dynamics¶
Mnemonics: SPIN DYNAMICS
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [7/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
Flag to run spin dynamics.

0 → Do not run spin dynamics.

1 → Run spin dynamics with HeunP integration method.

2 → Run spin dynamics with DepondtMertens method [Depondt2009].

3 → Run Monte Carlo.

20 → Dummy mover. Spin will not rotate. For test only.
The HeunP method does less computation for each step, whereas the DepondtMertens method allow larger time step. For system with very simple interaction terms, HeunP could be faster. Otherwise, use DepondtMertens method can be more efficient.
spin_init_orientation¶
Mnemonics: SPIN INITial ORIENTATION
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: (3)
Default value: [0, 0, 1]
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t81.in
Spin initial orientation. It is used for setting the initial spin in a supercell. For a spin in a cell labeled with R, the rotation angle is 2\pi Q\cdot R from the initial orientation along the rotate axis. Default is along z(0,0,1) direction.
spin_init_qpoint¶
Mnemonics: SPIN INITial QPOINT
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: (3)
Default value: [0, 0, 0]
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t81.in
Spin wave vector. It is used for setting the initial spin in a supercell. For a spin in a cell labeled with R, the rotation angle is 2\pi Q\cdot R from the initial orientation along the rotate axis. Default is Gamma (0, 0, 0).
spin_init_rotate_axis¶
Mnemonics: SPIN INITial ROTATE AXIS
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: (3)
Default value: [1, 0, 0]
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v9: t81.in
Spin initial rotate axis. It is used for setting the initial spin in a supercell. For a spin in a cell labeled with R, the rotation angle is 2\pi Q\cdot R from the initial orientation along the rotate axis. Default is along x axis (1,0,0).
spin_init_state¶
Mnemonics: SPIN INITial STATE
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [7/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
Flag to initialize spin state.

1 → Random spin state using uniform random numbers.

2 → Reference spin state from potential file if present.

3 → State with qvector using spin_init_qpoint, spin_init_rotate_axis, and spin_init_orientation. Please check default values for those variables.

4 → Restart from last step of input spin hist file. “{output}_spinhist_input.nc”.
spin_mag_field¶
Mnemonics: SPIN Magnetic Field
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: (3)
Default value: [0, 0, 0]
Added in version: before_v9
Test list (click to open). Moderately used, [5/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_2.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
External magnetic field. Unit: Tesla.
spin_nctime¶
Mnemonics: SPIN NetCdf write per number of TIME steps
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [7/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
Write spin into netcdf file in every spin_nctime of spin dynamics time steps.
spin_ntime¶
Mnemonics: SPIN dynamics total Number of TIME steps
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [7/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
Total number of spin dynamics time steps.
spin_ntime_pre¶
Mnemonics: SPIN dynamics total Number of TIME steps for PREparing
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [4/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t23.in
Total number of spin dynamics time steps for preparing the system. The results of these time step are not written to trajectory spinhist.nc file, And they are not used for calculating the observables.
spin_projection_qpoint¶
Mnemonics: SPIN PROJECTION QPOINT
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: (3)
Default value: [0, 0, 0]
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials
Spin wave vector. It is used for getting the total spin. M_{tot}=\sum_i M_i exp(i q \cdot R_i). The unit is the reciprocal lattice vectors of the unitcell. Default is Gamma. (0, 0, 0)
spin_sia_add¶
Mnemonics: SPIN Single Ion Anistropy ADD
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [2/6] in multibinit tutorials
 tutomultibinit: tmulti5_2.in, tmulti5_3.in
Add single ion anisotropy term to the spin model hamiltonian. with user defined values (see spin_sia_k1amp and spin_sia_k1dir.

0 → Do not add, use the term defined in the spin model xml file.

1 → Override the term in spin model xml file.

2 → Add to the value defined in spin model xml file.
Default value: 0.
spin_sia_k1amp¶
Mnemonics: SPIN Single Ion Anistropy K1 AMPtitude
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 0.0
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [2/6] in multibinit tutorials
 tutomultibinit: tmulti5_2.in, tmulti5_3.in
User defined amplitude of single ion anistropy. Only used when spin_sia_add is not 0. The direction is defined with spin_sia_k1dir. The unit is Ha. To use eV or Ry as unit, put eV or Ry at the end.
spin_sia_k1dir¶
Mnemonics: SPIN Single Ion Anistropy K1 DIRection
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: (3)
Default value: [0.0, 0.0, 1.0]
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [2/6] in multibinit tutorials
 tutomultibinit: tmulti5_2.in, tmulti5_3.in
User defined direction of single ion anistropy. Only used when spin_sia_add is not 0. It will be automatically normalized to 1.0. The amplitude is defined with spin_sia_k1amp. Default value: [0.0, 0.0,1.0].
spin_temperature¶
Mnemonics: SPIN TEMPERATURE
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 325
Added in version: before_v9
Test list (click to open). Moderately used, [7/48] in all multibinit tests, [3/6] in multibinit tutorials
 tutomultibinit: tmulti5_1.in, tmulti5_2.in, tmulti5_3.in
 v8: t16.in, t23.in
 v9: t81.in, t82.in
Temperature of spin for spin dynamics. Unit: Kelvin. Default value: 325.
spin_temperature_end¶
Mnemonics: SPIN TEMPERATURE END
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 0.0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_2.in
End point of variable temperature spin dynamics calculation (see spin_var_temperature) in spin dynamics calculation.
spin_temperature_nstep¶
Mnemonics: SPIN TEMPERATURE Number of STEPs
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_2.in
Number of steps in the variable temperature spin dynamics calculation (see spin_var_temperature) in spin dynamics calculation.
spin_temperature_start¶
Mnemonics: SPIN TEMPERATURE START
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 0.0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_2.in
Start point of variable temperature spin dynamcis calculation (see spin_var_temperature) in spin dynamics calculation.
spin_var_temperature¶
Mnemonics: SPIN VARiable TEMPERATURE
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_2.in
Switch for variable temperature calculation. 0: off. 1: on. If switched on, a series of spin dynamics calculation with temperatures from spin_temperature_start to spin_temperature_end, with number of steps spin_temperature_nstep will be done. The corresponding _spinhist.nc file has the corresponding temperature in the filename.
spin_write_traj¶
Mnemonics: SPIN WRITE TRAJectory to spinhist.nc file
Mentioned in topic(s): topic_SpinDynamicsMultibinit
Variable type: integer
Dimensions: scalar
Default value: 1
Added in version: before_v9
Test list (click to open). Moderately used, [2/48] in all multibinit tests, [⅙] in multibinit tutorials
 tutomultibinit: tmulti5_1.in
 v8: t23.in
Switch for writting of spin trajectory file. 0: off. 1 on. The trajectory is needed for postprocessing of correlation functions.
strtarget¶
Mnemonics: STRess TARGET
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: real
Dimensions: (6)
Default value: [0.0, 0.0, 0.0, 0.0, 0.0, 0.0]
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t38.in
See strtarget
temperature¶
Mnemonics: molecular dynamics TEMPERATURE (in Kelvin)
Mentioned in topic(s): topic_DynamicsMultibinit
Variable type: real
Dimensions: scalar
Default value: 325
Added in version: before_v9
Test list (click to open). Very frequently used, [32/48] in all multibinit tests, [4/6] in multibinit tutorials
 paral: t80.in, t80.in, t80.in …
 tutomultibinit: tmulti1_3.in, tmulti5_1.in, tmulti5_2.in …
 v8: t06.in, t09.in, t10.in …
 v9: t81.in, t82.in, t83.in …
Give the temperature of the dynamics in Kelvin
test_effpot¶
Mnemonics: TEST EFFective POTential
Mentioned in topic(s): topic_LatticeModel
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Moderately used, [1/48] in all multibinit tests, [0/6] in multibinit tutorials
 v8: t98.in
 0 → nothing.
 1 → Evaluate the effective potential with respect to given testset and calculate mean square differences between abinitio energy/forces and model energy/forces
ts_option¶
Mnemonics: FIT Training Set OPTION
Mentioned in topic(s): topic_FitProcess
Variable type: integer
Dimensions: scalar
Default value: 0
Added in version: before_v9
Test list (click to open). Rarely used, [0/48] in all multibinit tests, [0/6] in multibinit tutorials

0 → the Training is hist from ABINIT

1 → the Training contains 1 * stress (usualy output from VASP)