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input_parameters [2017/05/05 15:08]
krejcio
input_parameters [2017/05/05 15:38] (current)
krejcio
Line 49: Line 49:
**orbs='sp'** # the same as in Reading parameters **orbs='sp'** # the same as in Reading parameters
-**s=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //s// orbital on the tip.+**s=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //s// orbital on the PP.
-**px=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //px// orbital on the tip.+**px=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //px// orbital on the PP.
-**py=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //py// orbital on the tip.+**py=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //py// orbital on the PP.
-**pz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //pz// orbital on the tip.+**pz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //pz// orbital on the PP.
-**dxz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dxz// orbital on the tip.+**dxz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dxz// orbital on the PP.
-**dyz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dyz// orbital on the tip.+**dyz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dyz// orbital on the PP.
-**dz2=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dz2// orbital on the tip.+**dz2=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dz2// orbital on the PP.
 +=== dI/dV with tilting orbitals (as PP relaxes) ===
 +
 +**__dIdV_tilt( V, WF, eta ,eig, R, R0, Rat, coes, orbs='sp', pz=0.0, pxy =0.0, dz2=0.0, dxyz=0.0, len_R=4.0, al=1.0)__**
 +
 +# **V-coes**: no change
 +
 +**orbs='sp'** # only 'sp' works here
 +
 +**pz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from tilting //pz// orbital on the PP.
 +
 +**pxy=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from tilting //px// and //py// orbitals on the PP.
 +
 +**dz2=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from //dz2// orbital on the PP.
 +
 +**dxyz=0.0** #  <0.0,1.0> -- contribution to the tunneling to/from tilting //dxz// and //dyz// orbitals on the PP.
 +
 +**len_R=4.0** # length of the PP-tip "bond"; 4 Å is an standard length in PPAFM calculations
 +
 +**al=1.0** # (0.0,2.0> -- rescalling constants of the tilting; 1.0 -- tilts with the same angle as the PP; 2.0 -- tilts twice as fast; 0.5 -- tilts twice as slow.
 +
 +=== STM (no tilting of orbitals) ===
 +
 +**__STM( V, nV, WF, eta ,eig, R, Rat, coes, orbs='sp', s=0.0, px =0.0, py=0.0, pz=0.0, dxz=0.0, dyz=0.0, dz2=0.0, WF_decay=1.0)__**
 +
 +# note: everything the same as dI/dV except for:
 +
 +**nV** # number of dI/dV steps - should be approx. V/eta +1 ; STM is rectangular integrated from the dI/dV;
 +
 +**WF_decay=1.0**  # How the Workfunction (barrier and therefore tunneling decay) is changing with increasing/decreasing voltage for each dI/dV step; 1.0 -- the change of the tunneling decay scales with the voltage (at V=1.0 is WF=4.0 eV); 0.0 -- no change with the voltage.
 +
 +
 +=== IETS (no tilting of orbitals) ===
 +
 +**//__UNDER DEVELOPMENT__//**
 
input_parameters.txt · Last modified: 2017/05/05 15:38 by krejcio
 
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