[Wien] parallel wien2k

[zyzhang]

Dear All, 

 

I am trying to test wien2k in parallel mode and I got into some problem. I
am using 

 

run_lapw -p -i 40 -fc 0.001 -I

 

If I use a number of 0.001 for the option fc above, I got the following
error:

 

Force-convergence not possible. Forces not present.

 

If I do not use a number for the -fc option, but use "run_lapw -p -i 40 -fc
-I" instead 

 

Then lapw0 finishes without a problem but the program doesn't branch to
lapw1. An error message is generated when doing the test 

 

"if ($fcut == "0") goto lapw1

 

I was able to do "run_lapw -p -i 40 -I", without the "-fc" option at all and
was able to finish "lapw0 -p" and then start "lapw1 -p" but got into the
following error: 

 

error: command   /home/zzhang/wien2k/lapw1para lapw1.def   failed

 

Does anybody have similar problems and know how to fix this? 

 

It does the following: 

 

running LAPW1 in parallel mode (using .machines)

 

and the .machines file is as follows: 

 

#

lapw0:nx1  nx1  nx62  nx62  

lapw1:nx1  nx1  nx62  nx62  

lapw2:nx1  nx1  nx62  nx62  

1:nx1

1:nx1

1:nx62

1:nx62

granularity:1

extrafine:1

 

Thanks, 

Zhiyong

 

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