Skip to content

Latest commit

 

History

History
120 lines (84 loc) · 3.58 KB

tblite-run.1.adoc

File metadata and controls

120 lines (84 loc) · 3.58 KB
Raw

tblite-run(1) Manual Page

Name

tblite-run - Run tight-binding calculations

Synopsis

tblite run [options] input

Description

Evaluates the tight-binding model on the provided input structure. Periodic calculations are performed automatically for periodic input formats. Reads .CHRG and .UHF files if present in the same directory as the input.

Supported geometry input formats are:

  • Xmol/xyz files (xyz, log)

  • Turbomole’s coord, riper’s periodic coord (tmol, coord)

  • DFTB+ genFormat geometry inputs as cluster, supercell or fractional (gen)

  • VASP’s POSCAR/CONTCAR input files (vasp, poscar, contcar)

  • Protein Database files, only single files (pdb)

  • Connection table files, molfile (mol) and structure data format (sdf)

  • Gaussian’s external program input (ein)

Options

-c, --charge integer

Set charge to molecule, overrides charge in .CHRG file

--spin integer

Set number of unpaired electrons for molecule, overrides spin in .UHF file

--method string

Name of the parametrisation to use, supported are gfn1, ipea1 and gfn2 (default).

--param string

Read tight binding parametrization from string.

--etemp real

Electronic temperature for calculation in Kelvin (default: 300K).

--guess string

Guess for the initial populations, possible options: sad (default), and eeq.

--etemp-guess real

Electronic temperature for ceh-guess in Kelvin (default: 5000K).

--efield real,real,real

Homogeneous electric field in V/Å, takes three comma separated real values.

--alpb real|string

Use analytical linearized Poisson-Boltzmann solvation model. Solvent is specified by dielectric constant or solvent name. Important: This feature is not stable and results are subject to change.

--gbsa real|string

Use generalized Born solvation model. Solvent is specified by dielectric constant or solvent name. Important: This feature is not stable and results are subject to change.

--cpcm real|string

Use conductor-like polarizable continuum solvation model. Solvent is specified by dielectric constant or solvent name. Important: This feature is not stable and results are subject to change.

--spin-polarized

Use spin-polarized Hamiltonian with colinear spins. Important: This feature is not stable and results are subject to change.

--acc real

Accuracy of the calculation, lower values set tighter convergence criteria.

--iterations int

Number of iterations for converging the electronic structure. Default: 250.

--solver name

Electronic solver for SCF, possible options: gvd (default), and gvr

--grad [file]

Evaluates analytical gradient, results are stored in file (default: tblite.txt)

--json [file]

Dump results as JSON output to file (default: tblite.json)

-i, --input format

Hint for the format of the input file

-v, --verbose

Increase verbosity of printout

-s, --silent

Reduce verbosity of printout

--version

Prints version number and citation

--help

Show this message

Command line arguments can be read from an indirect file / response file by specifying the file with @name in the command line. Each line in the file is interpreted as command line argument, shell like escape sequences are not available. The file can contain further @name inputs. If the file cannot be the argument is used literally.

See also

tblite(1)