[Wien] also about the spin-orbit coupling effect

[xiaojuan liu]

Dear Professor Blaha:
 
  
I'm sorry to disturb you again!
 
   I want to consider the SOC effect for the system CaFeTi2O6. Using the structure from initso, I generate the new inst file, then x lstart, x dstart, x dstart -up, x dstart -dn, all these steps are succesully carried out. Then submit the job: runsp_lapw -so -i 100 -ec 0.00001&. However, the SCF always jump out at "x lapw2 -up " at the first cycle with the following information:
  Input/Output Error 154: Wrong length record
   In Procedure: read_vec
        At Line: 88
      Statement: Unformatted READ
           Unit: 10
   Connected To: ./CaFeTi2O6.vectorsoup
           Form: Unformatted
         Access: Sequential
Records Read   : 16
Records Written: 0
End of diagnostics

>   stop error
 
  Could you give me some advices on this problem.
 Thank you!
  XiaoJuan Liu


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