[Wien] WARNING with eece (EF not accurate)

[Kyohn Ahn]

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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