OPT_DMFET

This section specifies optional parameters for DMFET matrix potential optimization. [Edit on GitHub]

Keywords

BETA_DM_CONV_INT

Type: real
Default: 1.00000000E-001
Usage: BETA_DM_CONV_INT 0.1

Description: Convergence criterion for the total beta-spin density matrix difference.

BETA_DM_CONV_MAX

Type: real
Default: 1.00000000E-002
Usage: BETA_DM_CONV_MAX 0.01

Description: Convergence criterion for the maximum element of the beta-spin density matrix difference.

DMFET_RESTART_FILE_NAME

Type: string
Usage: DMFET_RESTART_FILE_NAME

Description: Root of the file name where to read the matrix potential guess.

DM_CONV_INT

Type: real
Default: 1.00000000E-001
Usage: DM_CONV_INT 0.1

Description: Convergence criterion for the total density matrix difference.

DM_CONV_MAX

Type: real
Default: 1.00000000E-002
Usage: DM_CONV_MAX 0.01

Description: Convergence criterion for the maximum element of density matrix difference.

N_ITER

Type: integer
Default: 50
Usage: N_ITER 75

Description: Maximum number of iterations in the optimization procedure.

READ_DMFET_POT

Type: logical
Default: F
Usage: READ_DMFET_POT .FALSE.

Description: Read the matrix embedding potential (restart) from the cube file.

TRUST_RAD

Type: real
Default: 5.00000000E-001
Usage: TRUST_RAD 0.5

Description: Step length in the optimization procedure.