Dear prof. Peter Blaha Thank you very much for your quick response.! I checked the inputs:
### case.in2c ### TOT (TOT,FOR,QTL,EFG,FERMI) -12.80 115.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILE FILE/NOFILE write recprlist ### case.in2ceece ### TOT EECE (TOT,FOR,QTL,EFG,FERMI) -12.80 15.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtls TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) 1 3 1 2 0 0 2 0 -3 2 4 0 4 4 -5 2 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 2 0 4 0 4 4 6 0 6 4 0 0 1 0 2 0 2 2 3 0 3 2 4 0 4 2 4 4 5 0 5 2 5 4 6 0 6 2 6 4 6 6 0 0 1 0 2 0 3 0 4 0 4 4 5 0 5 4 6 0 6 4 12.00 GMAX NOFILE FILE/NOFILE write recprlist Does runeece_lapw have a small bug ..? (wrong NE value) I made some change to write the correct value of NE (15 → 115), then the problem disappeared. Thank you again for your help :) Have a nice day♧ - Kyohoon
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