[Wien] SCF failed!

my_peak at ywzc.net my_peak at ywzc.net
Wed Mar 17 09:34:26 CET 2004


Dear everyone:
         I'm computing a inorganic system(the number of inequivalent atoms is 14 and Z=4), The parameters set are that KMAX1=80,KMAX2=80,KMAX3=101,NATO=30,NDIF=90,NKPT=3000,
NMAT=4000,NMATIT=4000,NUME=450,NUMEIT=450,NWAV=20000.
But I have a trouble with the uplapw1.error, this error happens in the second SCF cycles running which says:
          'SELECT'--no energy limits found for L=0.
          'SELECT'--E-bottom -200.00   E-top  -200.00
 It wil be very grateful If some can help me or give me  advice about it !
Best regards!
Your sincerely:DW LIU







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