[Wien] mixer erro (segmentation fault and ispin)

[Jack London]

Dear all
 
Because my Wien2k version is not new one, I cann't
find :PLA. 

So, folloing Ilya's suggestion, I added -pc80 option
in ifc8.1. And the "mixer" still has the problem. I
have to canceled that line in scfana.f file. After 15
cycles, the total energy converged on the new machine
to -10094.096421 Ry. It is much nearer the total
energy (-10094.096446 Ry) in old machine than other
compilers or methods. 

Then, I also checked the initial file on the two
different machines. The two Pd total energies (RYD)in
case.outputsts are different, -10093.818822 (new) and
-10093.818802 (old). And also the two case.clmsum
files are different. It means we got different initial
files on two different machines. 

Do the compiler and optional have important effect on
the total energy? 

--- Ilya Elfimov <elfimov at physics.ubc.ca> wrote:

> Try to compile  with -pc80 option in ifc8.1. This
> should make 7.1 and 8.1
> compatible.
> Ilya 



		
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