[Wien] No Force (:FOR, :FCA, or :FGL) in SCF files

[Li, Tonglei]

Dear Wienners,

I got no force output in SCF files when I ran the k-point parallel
scheme of an organic crystal (P21/c).  Yet, there were forces in
case.scfm when I used the serial version.  Logs files look like:

For serial:

>   (run_lapw) options: -ec 0.01
Wed Oct 15 21:24:53 EDT 2003> (x) lapw0 APAP lapw0
Wed Oct 15 21:34:36 EDT 2003> (x) lapw1 APAP lapw1
Thu Oct 16 10:49:48 EDT 2003> (x) lapw2 APAP lapw2
Thu Oct 16 12:49:20 EDT 2003> (x) lcore APAP lcore
Thu Oct 16 12:49:25 EDT 2003> (x) mixer APAP mixer
Thu Oct 16 12:50:03 EDT 2003> (x) lapw0 APAP lapw0
Thu Oct 16 12:59:46 EDT 2003> (x) lapw1 APAP lapw1
...


For parallel:

>   (run_lapw) options: -fc 1.0 -p
Sat Oct 11 11:32:46 EDT 2003> (x) lapw0 APAP lapw0 -p
Sat Oct 11 11:36:27 EDT 2003> (x) lapw1 APAP lapw1 -p
Sat Oct 11 12:35:42 EDT 2003> (x) lapw2 APAP lapw2 -p
Sat Oct 11 14:24:40 EDT 2003> (x) sumpara -d
Sat Oct 11 14:25:54 EDT 2003> (x) sumpara_vresp -d
Sat Oct 11 14:27:10 EDT 2003> (x) lcore APAP lcore
Sat Oct 11 14:27:18 EDT 2003> (x) mixer APAP mixer
Sat Oct 11 14:28:45 EDT 2003> (x) lapw0 APAP lapw0 -p
...


The calculation never got converged when I used "-fc" because there was
no force present in the case.scf file.  By the way, I am using HP-UX on
a shared-memory cluster.

Thanks for help!


___________________________________________
Tonglei Li, Ph.D.
Pharmaceutical Sciences
College of Pharmacy, University of Kentucky