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overlap probleme in negf calculations
Date: 2012/10/15 04:36
Name: Jahanbin   <jsardroodi@azaruniv.edu>

Dear openmx users,
Hi,
I calculate quantum transport calculations of some nano sheets. however, I faced with a probleme related on bonding between atoms of the leads in leads.bulk.xyz file and overlapping between L0 and L1 (R0 and R1) in negf step. I do not obtaine consistency between the structure of leads saved in *.bulk.xyz file and overlapping scheme written in *.std file output of negf calculations. when I use the lattice unit vectors resulting a reasonable structure of leads (correct structure in *.bulk.xyz), the all of the atoms of L0 (R0) overlapp with L1 (R1) (all of atoms are 12 or 13). However, I increase the unit vectors accordingly to obtain reasonable overlapping between L0 and L1 (R0 and R1), in this case the bonds between leads shown in *.bulk.xyz are broken. I wondered that the overlapping between L0 and L1 (R0 and R1) shown as 12 (and 13) in negf's .std file and bonds between leads shown in *.bulk.xyz obtsined from leads step are different thinhgs? What is the procedure of evaluation of the correct values of lattice unit vectors for leads? Thank you really for your kindly answers.
j. jahanbin
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