OPT_DMFET

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

Keywords

BETA_DM_CONV_INT: real = 1.00000000E-001 

Usage: DM_CONV_INT 0.1

Convergence criterion for the total beta-spin density matrix difference. [Edit on GitHub]

BETA_DM_CONV_MAX: real = 1.00000000E-002 

Usage: DM_CONV_MAX 0.01

Convergence criterion for the maximum element of the beta-spin density matrix difference. [Edit on GitHub]

DMFET_RESTART_FILE_NAME: string

Usage: DMFET_RESTART_FILE_NAME

Root of the file name where to read the matrix potential guess. [Edit on GitHub]

DM_CONV_INT: real = 1.00000000E-001 

Usage: DM_CONV_INT 0.1

Convergence criterion for the total density matrix difference. [Edit on GitHub]

DM_CONV_MAX: real = 1.00000000E-002 

Usage: DM_CONV_MAX 0.01

Convergence criterion for the maximum element of density matrix difference. [Edit on GitHub]

N_ITER: integer = 50 

Usage: N_ITER 75

Maximum number of iterations in the optimization procedure. [Edit on GitHub]

READ_DMFET_POT: logical = F 

Usage: READ_DMFET_POT .FALSE.

Read the matrix embedding potential (restart) from the cube file. [Edit on GitHub]

TRUST_RAD: real = 5.00000000E-001 

Usage: TRUST_RAD 0.5

Step length in the optimization procedure. [Edit on GitHub]