The ABINIT Users Mailing List ( CLOSED )

[jzwanzig@dal.ca]

Here's a follow-up to my original post--after further experimentation it 
appears that irdwfk and friends (irdddk etc) work when there is no 
multi-dataset mode, and getwfk and friends work when there is. That may sound 
obvious, but I don't think so--for example, in rfphon calculations one needs 
the ground state wavefunction, so I had thought that if I were to run a 
series of individual qpt's, I could just set irdwfk = 1 once and for all and 
each calculation would read in the necessary WFK file. But that fails. What 
works is to set getwfk = 1, and "pretend" that the WFK file was written in 
run number 1 (it wasn't really, but you can name it foobar_DS1_WFK and the 
program accepts it). I suppose in order to avoid possible overwriting 
complications you could even use getwfk =42 or some other unused number, and 
rename the WFK file to foobar_DS42_WFK. On the other hand, if you are doing a 
single calculation and you need WFK or 1WF# or whatever, then irdwfk and 
irdddk work as advertised. In this case you would rename your files 
foobari_WFK, foobari_1WF#, and so forth. You could probably still fake this 
case with getwfk and getddk but I didn't try it.

Joe