Dear All PLease help regarding this problem > sgroup (11:02:38) Error: duplicated atoms found! Atoms #1 and #3 > coincide. Error: duplicated atoms found! Atoms #1 and #3 coincide. diff: Sr.outputsgroup: No such file or directory diff: Sr.outputsgroup1: No such file or directory Error: duplicated atoms found! Atoms #1 and #3 coincide. 0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /software/wien2k-13.1/wien2k/sgroup -wi Sr.struct -wo Sr.struct_sgroup -set-TOL=0.00001 failed
with best regards sikander
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