[SIESTA-L] Problem of producing psp for W

Thu, 03 Oct 2013 06:12:06 -0700 


Hi, Siesta Users

 

I fail to produce the TM type pseudopotential for wolframium (W) with atom 
code, the reference electronic configuration for this psp is [Xe] 4f14 5d4 6s2.

 

The input file is attached. Any comment is appreciated.

Thank you in advance.

 

Fei Mao




   pg                 -- file generated from Ta ps file
        tm2
   W    car 
     0.000     0.000     0.000     0.000     0.000     0.000
   12    4
    6    0     2.000     0.000    #6s
    6    1     0.000     0.000    #6p
    5    2     4.000     0.000    #5d
    4    3     14.00     0.000    #4f
   2.85000   3.03000   2.25000   2.25000   0.00000   0.00000

#23456789012345678901234567890123456789012345678901234567890      Ruler














    











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