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cupc [2017/02/28 14:32] (current)
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|+||== CuPc model ==|
|+||Calculated with **FHI-AIMS**, PBE+U functional. Cu 3d orbitals had: U = 7eV. __control.in__ and __geometry.in__ files for the **FHI-AIMS** run are in the directory. |
|+||== Parameters for dI/dV simulations ==|
|+||Simulations were proceed //s//,//p// and //d// valence electrons on the sample and //s// orbital on the last atom of the rigid tip apex. The showed image is a dI/dV scan constant height scans taken 1Â above the molecule.|
|+||== Output of the test ==|