「$negferrortolerance」：修訂間差異
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$negferrortolerance is the command to setup the tolerance for the program to get converged. And the second term is the amplitude of the virtual wave. | $negferrortolerance is the command to setup the tolerance for the program to get converged. And the second term is the amplitude of the virtual wave. | ||
The virtual wave means that there is no electron wave before the system scattering, but the wave function can not be zero in the equation, so we give a virtual wave to load the scattering wave and complete the calculation. After subtracting the value of the virtual wave, the correct wave function value can be obtained.<br> | The virtual wave means that there is no electron wave before the system scattering, but the wave function can not be zero in the equation, so we give a virtual wave to load the scattering wave and complete the calculation. After subtracting the value of the virtual wave, the correct wave function value can be obtained.<br> | ||
$negferrortolerance | |||
error tolerance virtual amplitude | |||
Example: | Example: | ||
$negferrortolerance | $negferrortolerance | ||
於 2018年7月30日 (一) 02:10 的修訂
$negferrortolerance is the command to setup the tolerance for the program to get converged. And the second term is the amplitude of the virtual wave.
The virtual wave means that there is no electron wave before the system scattering, but the wave function can not be zero in the equation, so we give a virtual wave to load the scattering wave and complete the calculation. After subtracting the value of the virtual wave, the correct wave function value can be obtained.
$negferrortolerance error tolerance virtual amplitude
Example:
$negferrortolerance 1.0e-6 1.0e27
related commands:
$ifsolvenegf