「$negferrortolerance」：修訂間差異
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無編輯摘要 |
無編輯摘要 |
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| 第4行： | 第4行： | ||
$negferrortolerance | $negferrortolerance | ||
1.0e-6 1.0e27 | 1.0e-6 1.0e27 | ||
related commands: | |||
[[$ifsolvenegf]] | |||
於 2018年7月29日 (日) 18:47 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.
Example:
$negferrortolerance 1.0e-6 1.0e27
related commands:
$ifsolvenegf