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cupc [2017/02/28 14:32] (current)
krejcio created
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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 ==
 +
 +{{:didv-cupc_spin-polerized_height_001a.png|}}
 
cupc.txt · Last modified: 2017/02/28 14:32 by krejcio
 
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