| This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| __CONTROL_VAL |
|
|
|
| hidden parameter that controls storage, printing,... of the print_key
|
| This optional keyword expects an integer. Default value: 8
|
| STRIDE |
|
| STRIDE 2 2 2
|
| The stride (X,Y,Z) used to write the cube file (larger values result in smaller cube files). You can provide 3 numbers (for X,Y,Z) or 1 number valid for all components.
|
| This optional keyword expects a list of integers. Default value: 2 2 2
|
| WRITE_CUBE |
|
|
|
| If the MO cube file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
|
| NLUMO |
|
|
|
| If the printkey is activated controls the number of lumosthat are printed and dumped as a cube (-1=all)
|
| This optional keyword expects an integer. Default value: 5
|
| NHOMO |
|
|
|
| If the printkey is activated controls the number of homos that dumped as a cube (-1=all), eigenvalues are always all dumped
|
| This optional keyword expects an integer. Default value: 1
|
| STM |
|
|
|
| do stm
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| APPEND |
|
|
|
| append the cube files when they already exist
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
| STM_BIAS |
|
|
|
| Bias energy for scanning tunneling microscopy (STM) image generation.Orbital densities are summed according to the bias energy.For negative values, states in the range ]HOMO+bias,HOMO] are summed,While positive values sum states in the range [LUMO,LUMO+bias[.Notice that the bias is not with respect to the Fermi energy, and zero biases are skipped.If postive biases are used, sufficiently many LUMOs (see NLUMO) should be computed.
|
| This optional keyword expects a list of reals. Default unit: [eV], default value: 0.0000000000000000E+00
eV |
| TH_TORB |
|
| TH_TORB s dz2
|
| Tip orbital symmetry in Tersoff-Hamann approximation to compute STM images
|
| This optional keyword expects a keyword, and may repeat. Default value: S
|
| valid keywords: S: s orbital
PX: px orbital
PY: py orbital
PZ: pz orbital
DXY: dxy orbital
DYZ: dyz orbital
DZX: dzx orbital
DX2: x^2 orbital
DY2: y^2 orbital
DZ2: z^2 orbital
|