No subject

And I attach the total energy using different k-mesh
of the two structures. You will be found no any two
energy can be comparable. 

And in the two case.in1 file, we used like this: 

WFFIL        (WFPRI, SUPWF)
  8.40       12    6 (R-MT*K-MAX; 

in the two case.in2 file, we used TEMP 0.O05 smearing:

TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      90.0 0.50 0.05            
TEMP    0.005

By the way, when I built bulk Pd from the same
primitive Pd(113) 11 layers, the total energy can't
compare to the total energy of fcc Pd. The difference
is still too large. 

Best Regards

Zhang


	
		
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