cupc
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cupc [2017/02/28 14:32] |
cupc [2017/02/28 14:32] 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. | ||
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| + | == Parameters for dI/dV simulations == | ||
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| + | 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. | ||
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| + | == Output of the test == | ||
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| + | {{:didv-cupc_spin-polerized_height_001a.png|}} | ||
cupc.txt · Last modified: 2017/02/28 14:32 (external edit)
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