Hi Prof Blaha, I am having some touble initializing job with spin-orbit coupling. I am running a spin polarized job for a 96 atom surface supercell. After converging calculation without spin-orbit I tried to initialize job with initso using both versions 10.1 and 9.2. While it works for some cases but for most cases I got the same error message shown below. I have done spin-obit calculation before for smaller systems and never had any problem with initso. So I would appreciate if you could let me know how to fix this problem.
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y 90.0000000000000 90.0000000000000 1.57079632679490 T 1.00000000000000 0.000000000000000E+000 0.000000000000000E+000 6.123233995736766E-017 1.00000000000000 0.000000000000000E+000 6.123233995736766E-017 6.123233995736766E-017 1.00000000000000 forrtl: severe (64): input conversion error, unit 21, file /home/eisfh/WIEN2k/Surface/MnSurf/fMn110/so_test/fMn110/fMn110.struct_so Image PC Routine Line Source symmetso 00000000004B65C1 Unknown Unknown Unknown symmetso 00000000004B5595 Unknown Unknown Unknown symmetso 000000000048427A Unknown Unknown Unknown symmetso 000000000047AEF2 Unknown Unknown Unknown symmetso 000000000047A721 Unknown Unknown Unknown symmetso 000000000043F396 Unknown Unknown Unknown symmetso 000000000041AC99 Unknown Unknown Unknown symmetso 0000000000405640 Unknown Unknown Unknown symmetso 000000000040340C Unknown Unknown Unknown libc.so.6 00000033E881D994 Unknown Unknown Unknown symmetso 0000000000403319 Unknown Unknown Unknown 13.330u 6.481s 0:35.97 55.0% 0+0k 0+0io 0pf+0w error: command /home/eisfh/Wien2k_09.2/symmetso symmetso.def failed Thanks, Fhokrul -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101101/eb713495/attachment.htm>