[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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