| This keywords enables the logger for the print_key (a message is printed on screen everytime data, controlled by this print_key, are written)
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
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__CONTROL_VAL |
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| hidden parameter that controls storage, printing,... of the print_key
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| This optional keyword expects an integer. Default value: 8
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STRIDE |
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| STRIDE 2 2 2
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| 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.
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| This optional keyword expects a list of integers. Default value: 2 2 2
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WRITE_CUBE |
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| If the MO cube file should be written. If false, the eigenvalues are still computed. Can also be useful in combination with STM calculations
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| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: T
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NLUMO |
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| If the printkey is activated controls the number of lumosthat are printed and dumped as a cube (-1=all)
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| This optional keyword expects an integer. Default value: 5
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NHOMO |
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| If the printkey is activated controls the number of homos that dumped as a cube (-1=all), eigenvalues are always all dumped
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| This optional keyword expects an integer. Default value: 1
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STM |
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| do stm
|
| This optional keyword expects a logical |
| This keyword behaves as a switch T
. Default value: F
|
APPEND |
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| 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 |
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| 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.
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| This optional keyword expects a list of reals. Default unit: [eV], default value: 0.0000000000000000E+00
eV |
TH_TORB |
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| TH_TORB s dz2
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| 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
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