VCSQNM

vcsqnm section [Edit on GitHub]

Keywords

• ALPHA0

• EPS_SUBSP

• FORCES_TOL

• INITIAL_STEP_SIZE

• LATTICE_WEIGHT

• NHIST_MAX

• NUM_STEPS

• STRESS_TOL

Keyword descriptions

ALPHA0

Type: real
Default: 1.00000000E-002

Description: Lower limit on the step size [Edit on GitHub]

EPS_SUBSP

Type: real
Default: 1.00000000E-003

Description: Lower limit on linear dependencies of basis vectors in history list [Edit on GitHub]

FORCES_TOL

Type: real
Default: 1.00000000E-004

Description: Total error tolerance on the atomic forces [Edit on GitHub]

INITIAL_STEP_SIZE

Type: real
Default: -1.00000000E-001

Description: Initial step size [Edit on GitHub]

LATTICE_WEIGHT

Type: real
Default: 2.00000000E+000

Description: Weight / size of the supercell that is used to transform lattice derivatives. Use a value between 1 and 2. [Edit on GitHub]

NHIST_MAX

Type: integer
Default: 10

Description: Maximal number of steps that will be stored in the history list [Edit on GitHub]

NUM_STEPS

Type: integer
Default: 300

Description: Number of lattice relaxation steps [Edit on GitHub]

STRESS_TOL

Type: real
Default: 1.00000000E-005

Description: Total error tolerance on the lattice stress [Edit on GitHub]