[Wien]optic

Jiang Jun czjiangjun at hpsv.pku.edu.cn
Sat Jul 9 01:19:07 CEST 2005


Dear Wien users,
  There is a little bug in  OPTIC in parallel mode. When I finish "x optic(c) 
(-so) -up -p",a warring message appears: 
"cat: ./Case.outmat_1: No such file or directory
rm: cannot lstat `./Case.outmat_1': No such file or directory
tail: ./EuB6.outmat_2: No such file or directory
rm: cannot lstat `./Case.outmat_2': No such file or directory
tail: ./EuB6.outmat_3: No such file or directory
rm: cannot lstat `./Case.outmat_3': No such file or directory
........................"

   After having looked through the output files, I found that the output 
files is named just Case.outmat_1up (xxxx bites)?Case.outmat_2up (xxxx bites)?
Case.outmat_3up (xxxx bites)......On the other hand, the file Case.outmat 
that is necessary for "x joint -up" IS 0 BITE. Once I input "x joint -up" 
then an error file tells me that  
 "......                                             
'JOINT' -  filename: ./Case.outmatup                                         
......"


   Professor P.Blaha gives me three modified scripts opticpara_lapw 
opticplot_lapw and x_lapw. I followed his advice and copyed them into 
$WIENROOT and tested it.Immediately,I was told that:
'nknown option: `-
Usage: csh [ -bcdefilmnqstvVxX ] [ argument ... ].

   In fact I found that none command could be run anymore.
   However,anyone could run correctly when I copy the old three scripts into 
$WIENROOT.


   BTW:We are told that "You must not use p-1/2 “relativistic” LOs in 
LAPWSO,since this basis is not supported on OPTICS yet."in the 
usersguide,then if I want to consider some element's p-1/2 orbital in optic 
properties,What can I do?

  Thank you!Best wishes!
----
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