[Wien] Error of symmetso

whoming at sohu.com whoming at sohu.com
Thu Jul 15 16:31:51 CEST 2004


Dear all,
         After runsp_lapw converged and using save_lapw saved, during the initso_lapw symmetso appears error message like this:
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
 90.,  89.985100000000003,  1.5707963267948966,  F,  0.99999996618594356,  2*0.E
 2.60054055616021514E-4,  6.12323399573676604E-17,  1.
 beta not equal 90
 beta not equal 90
lib-4190 : UNRECOVERABLE library error 
  
Encountered during a sequential formatted READ from unit 21
Fortran unit 21 is connected to a sequential formatted text file:
  "oxygen_near_Ti.struct_so"
 Current format:  1012 FORMAT(4X,I4,4X,F10.7,3X,F10.7,3X,F10.7,/,15X,I2,7X,I2,8X,I2)
                                       ^
IOT Trap
Abort (core dumped)
23.5u 2.7s 1:23 31% 0+0k 2336+0io 9pf+0w
         And the oxygen_near_Ti.struct_so file contains no any atoms.
And in the attachment is my struct file. Would you please tell me how
to solve this problem. Thank you!
Yours,
Whoming
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