The ABINIT Users Mailing List ( CLOSED )

[Pawel Scharoch <scharoch@rainbow.if.pwr.wroc.pl>]

   Dear Abinit experts,

    I would like to refeer to the issue of data 
 handling in multidataset mode. I am performing
 the following kind of calculation: certain 
 ionic degrees of freedom are fixed but their 
 values are varied at certain range, and the 
 remaing dgrees of freedom are allowed to relax
 (scanning the Potential Energy Surfaces). The most
 natural (and most effective) way of doing this
 would be to chain the calculation (multi-dataset 
 mode) and at every restart read from disc the 
 wavefunctions from previous run (getwfk -1), read 
 from disc the  relaxed geometry from previous run, 
 and restart with the new (slightly changed) values
 of fixed degrees of freedom. The computation would 
 be efficient since at every step the relaxing 
 structure would have only to 'adjust' to the new
 values of fixed degrees. However, when using the 
 'getxcart -1' (or 'getxred -1') both fixed and 
 relaxing degrees of freedom are read from disc and 
 it seems that there is no way to alter the fixed 
 ones. As the output one gets the same result 
 repeated at every run, corresponding to the initial 
 geometry (even if the input file has been parsed 
 correctly, wich is indicated at the begining of the 
 *.out file).    
    

    Would it be possible to organize the data 
 handling in the way that only the relaxing 
 degrees of freedom are taken from previous run
 at restart ? This would speed up the calculation 
 significantly !

   With best regards,

   Pawel