[Wien] Minor 7.1a Bugs, and are forces implimented in -eece?

[Laurence Marks]

1) In runsp_lapw, to use -in1new with -eece change
if ( $?eece ) then
   runeece_lapw  $so $para
   teststatus
   goto scf1
endif

to something like:

if ( $?eece ) then
   mv $file.scf2up $file.scf2up_tmp
   mv $file.scf2dn $file.scf2dn_tmp
   runeece_lapw  $so $para
   teststatus
   mv $file.scf2up $file.scf2upeece
   mv $file.scf2dn $file.scf2dneece
   mv $file.scf2up_tmp $file.scf2up
   mv $file.scf2dn_tmp $file.scf2dn
   goto scf1
endif

2) The documentation is confusing. As mentioned previously, just
create case.ineece and doing nothing else seems to work.

3) runeece should probably have an exit call or something so it
terminates the runsp_lapw if it fails, currently it may keep on going.

4) sgroup still does not work with icc & a 32 bit machine -- works with gcc

5) Minor: probably should cat the different case.outputorbup &
case.scforbup during the loop in runeece for better inspection later.

Question: are forces correctly implimented with -eece

N.B., wishlist, -eece outside the RMT's.

-- 
Laurence Marks
Department of Materials Science and Engineering
MSE Rm 2036 Cook Hall
2220 N Campus Drive
Northwestern University
Evanston, IL 60208, USA
Tel: (847) 491-3996 Fax: (847) 491-7820
email: L-marks at northwestern dot edu
www.numis.northwestern.edu
EMM2007 http://ns.crys.ras.ru/EMMM07/