[Wien] Cohesive energies in WIEN2k

John Appleton banger_deep at yahoo.com
Fri Jan 6 21:00:04 CET 2006


Hello Wien2k users,
  I am new to the code. I want to compute the cohesive energies of certain elements 
  so I tried to follow the steps outlined in the Wien2k FAQ. Here are my problems:
  
(1) First it states clearly not to use LSTART but LAPW to compute energies. 
  I do not understand that point because if I use w2web to initialize the caluculations, 
  I need "x lstart" somewhere along the line. So what do you mean by "do not use LSTART to compute atomic energy but LAPW ''.
   
  (2) It states that we have use identical RMT (which I set to say 2.6 in StructGen) and RKMAX. My question how to I make RKMAX  identical to RMT? Which case file contains RKMAX
   
  (3) The k-point stuff is confusing as hell. In the initialization process using w2web, 
  it will ask for number of k points. If I enter 100 k points say, and run x kgen, it tells 
  me that 19 k points generated. What happened to the 100 k points. I do not get
   which one is which.
   
  (4) Finally, why should the single atom at the origin be placed in an FCC  lattice 
  and not a Simple Cubic lattice say ? In other words why FCC and not some 
  other lattice.
   
  Thanks.
  J.  Appleton
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