The ABINIT Users Mailing List ( CLOSED )

[torsten.schmidt@s1999.tu-chemnitz.de]

 Dear Abinit-Users!
 
 I'm a new ABINIT-user and also new to these forum. I've some questions about
 using cut3d, conducti and calculating big metal-clusters. 
 
1. If one uses cut3d to extract the electronic density on a plane through a  
single molecule (nkpt=1) and takes therefore 3 atoms, which numbers for
these atoms has one to choose? If I choose the numbers like the order in the 
input-file I cannot refer the output density to the atoms which should be
on the plane.
    
2. What input file do I need for using conducti and how can I produce it ? Is
there any documentation or tutorial?
 
 3. I tried to calculate big aproximants of quasicrystals. There are
sp-metal atoms as well as transition metals in it and it's 160 atoms per
unit cell. To get good results in the DOS I need a k-set of at least (4 4 4)
and (I guess due to the deep pseudopotentials of the transition metals) a high
Ecut. These calculations are extreemly slow and memory expensive. Is there any
possibility to accelerate them and save memory ? 
 
I would be pleased for any help !!!
 
Torsten Schmidt / Dep. of Physics / Chemnitz.Germany