[Wien] Reg: Error while running "x lapwso -band -dn"

Peram sreenivasa reddy peramsreenivas at gmail.com
Sun Jul 28 14:49:53 CEST 2013


Dear Wien2k,

                  I want to run spin orbit calculations in magnetic case to
my system (XY2Z2-type, tetragonal).
scf completed successfully. But when i tried to run band i got error. My
commands are..

x lapw1 -band -up
x lapw1 -band -dn
x lapwso -band -up
x lapwso -band -dn

when i entered "x lapwso -band -dn" , I got error like below..

 ERROR IN OPENING UNIT:           9
        FILENAME:
 ./4k.vector

    STATUS: old          FORM:unformatted
OPEN FAILED
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

After this i run   x irrep -so -up
                        x irrep -so -dn
                        x spaghetti -so -up
                        x spaghetti -so -dn

remaining commands are running without any error.

Finally i got the same band structures for both up and down.


For another compounds also  ( which are same XY2Z2-type, tetragonal) I am
getting the same type of error at the same command.*.


*Please give me suggestions..


Thanking you in advance..
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