[Wien] x lstart error when using existing structure file

[Bo Qiu]

Dear Users and Developlers,

Recently I want to calculate a series of slightly modified structures, so I
made the first session and use structgen to generate the first structure.
After the first structure was got, I copied and saved it for futher use. The
calculation for this time is totally fine.

However, when later I created a new session then pasted and renamed the
previously saved file with a slight modification of one atom position,
during initialization, it failed at x lstart as:

  SELECT XCPOT:
  recommended: 13: GGA (Perdew-Burke-Ernzerhof 96)
                5: LSDA
               11: GGA (Wu-Cohen 2006)
  SELECT ENERGY to separate core and valence states:
  recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
  ERROR IN OPENING UNIT:           5
        FILENAME:
 s_002.inst
    STATUS: old          FORM:formatted
OPEN FAILED

0.000u 0.004s 0:00.01 0.0%	0+0k 0+0io 0pf+0w

Could you please help me with this? Because I really don't want to use
structgen to create the structure every time. Thanks a lot!

Sincerely,
Bo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080323/8aa45c7e/attachment.html