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