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Ab initio Calculations Using Elk Code

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How important is autolinengy?

Abderrahmane REGGAD October 08, 2021

 

Harry K

Harry K - 2019-02-28

Hi All,

For a while I have had autolinengy=true in my elk input files. This has been a relic which I've copied and pasted between input files, but always assumed it wasn't very important. Recently I ommited it by accident, and noticed a reasonable difference in the band structure near the fermi energy (see attached). (this is a U and Au system, so the bands at the fermi energy are of f character if that is important).

Should autolinengy be expected to change things this much? And what setting should be used in general? I'm leaning towards autolinengy=true simply because it gives better agreement with an equivalent VASP calculation. Although admittedly my trouble here is a poor understanding of the method.

Thanks in advance!
Harry

 

  • Anonymous

    Anonymous - 2019-03-13

    Just bumping the post up to get some attention... can anyone give me some advice on how to choose autolinengy?

     

  • Harry K

    Harry K - 2019-03-13

    Just bumping the post up to get some attention... does anyone have advice on how to set autolinengy?

    Harry

     

  • Harry K

    Harry K - 2019-03-15

    For information, LINENGY.OUT shows the following when autolinengy is true:

    Species :    1 (U), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.3553556894    
  l =  1, energy derivative =  0 :   0.3553556894    
  l =  2, energy derivative =  0 :   0.3553556894    
  l =  3, energy derivative =  0 :   0.3553556894    
  l =  4, energy derivative =  0 :   0.3553556894    
  l =  5, energy derivative =  0 :   0.3553556894    
  l =  6, energy derivative =  0 :   0.3553556894    
  l =  7, energy derivative =  0 :   0.3553556894    
  l =  8, energy derivative =  0 :   0.3553556894    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.3553556894    
  l.o. =  1, l =  0, energy derivative =  1 :   0.3553556894    
  l.o. =  2, l =  1, energy derivative =  0 :   0.3553556894    
  l.o. =  2, l =  1, energy derivative =  1 :   0.3553556894    
  l.o. =  3, l =  2, energy derivative =  0 :   0.3553556894    
  l.o. =  3, l =  2, energy derivative =  1 :   0.3553556894    
  l.o. =  4, l =  3, energy derivative =  0 :   0.3553556894    
  l.o. =  4, l =  3, energy derivative =  1 :   0.3553556894    
  l.o. =  5, l =  0, energy derivative =  0 :   0.3553556894    
  l.o. =  5, l =  0, energy derivative =  1 :   0.3553556894    
  l.o. =  5, l =  0, energy derivative =  0 :   -1.144108295    
  l.o. =  6, l =  1, energy derivative =  0 :   0.3553556894    
  l.o. =  6, l =  1, energy derivative =  1 :   0.3553556894    
  l.o. =  6, l =  1, energy derivative =  0 :  -0.2098400808    

Species :    2 (Au), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.3553556894    
  l =  1, energy derivative =  0 :   0.3553556894    
  l =  2, energy derivative =  0 :   0.3553556894    
  l =  3, energy derivative =  0 :   0.3553556894    
  l =  4, energy derivative =  0 :   0.3553556894    
  l =  5, energy derivative =  0 :   0.3553556894    
  l =  6, energy derivative =  0 :   0.3553556894    
  l =  7, energy derivative =  0 :   0.3553556894    
  l =  8, energy derivative =  0 :   0.3553556894    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.3553556894    
  l.o. =  1, l =  0, energy derivative =  1 :   0.3553556894    
  l.o. =  2, l =  1, energy derivative =  0 :   0.3553556894    
  l.o. =  2, l =  1, energy derivative =  1 :   0.3553556894    
  l.o. =  3, l =  2, energy derivative =  0 :   0.3553556894    
  l.o. =  3, l =  2, energy derivative =  1 :   0.3553556894    
  l.o. =  4, l =  3, energy derivative =  0 :   0.3553556894    
  l.o. =  4, l =  3, energy derivative =  1 :   0.3553556894    
  l.o. =  5, l =  3, energy derivative =  0 :   0.3553556894    
  l.o. =  5, l =  3, energy derivative =  1 :   0.3553556894    
  l.o. =  5, l =  3, energy derivative =  0 :   -2.461550299    
  l.o. =  6, l =  1, energy derivative =  0 :   0.3553556894    
  l.o. =  6, l =  1, energy derivative =  1 :   0.3553556894    
  l.o. =  6, l =  1, energy derivative =  0 :   -1.661318041    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3553556894    
  l.o. =  7, l =  2, energy derivative =  1 :   0.3553556894    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3314708603    

Species :    2 (Au), atom :    2
 APW functions :
  l =  0, energy derivative =  0 :   0.3553556894    
  l =  1, energy derivative =  0 :   0.3553556894    
  l =  2, energy derivative =  0 :   0.3553556894    
  l =  3, energy derivative =  0 :   0.3553556894    
  l =  4, energy derivative =  0 :   0.3553556894    
  l =  5, energy derivative =  0 :   0.3553556894    
  l =  6, energy derivative =  0 :   0.3553556894    
  l =  7, energy derivative =  0 :   0.3553556894    
  l =  8, energy derivative =  0 :   0.3553556894    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.3553556894    
  l.o. =  1, l =  0, energy derivative =  1 :   0.3553556894    
  l.o. =  2, l =  1, energy derivative =  0 :   0.3553556894    
  l.o. =  2, l =  1, energy derivative =  1 :   0.3553556894    
  l.o. =  3, l =  2, energy derivative =  0 :   0.3553556894    
  l.o. =  3, l =  2, energy derivative =  1 :   0.3553556894    
  l.o. =  4, l =  3, energy derivative =  0 :   0.3553556894    
  l.o. =  4, l =  3, energy derivative =  1 :   0.3553556894    
  l.o. =  5, l =  3, energy derivative =  0 :   0.3553556894    
  l.o. =  5, l =  3, energy derivative =  1 :   0.3553556894    
  l.o. =  5, l =  3, energy derivative =  0 :   -2.461550299    
  l.o. =  6, l =  1, energy derivative =  0 :   0.3553556894    
  l.o. =  6, l =  1, energy derivative =  1 :   0.3553556894    
  l.o. =  6, l =  1, energy derivative =  0 :   -1.661318041    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3553556894    
  l.o. =  7, l =  2, energy derivative =  1 :   0.3553556894    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3314708603

    Where I've used the default species file for Uranium:

     'U'                                        : spsymb
 'uranium'                                  : spname
  -92.0000                                  : spzn
   433900.1591                              : spmass
  0.208514E-06    3.0000   55.1377   800    : rminsp, rmt, rmaxsp, nrmt
  27                                        : nstsp
   1   0   1   2.00000    T                 : nsp, lsp, ksp, occsp, spcore
   2   0   1   2.00000    T
   2   1   1   2.00000    T
   2   1   2   4.00000    T
   3   0   1   2.00000    T
   3   1   1   2.00000    T
   3   1   2   4.00000    T
   3   2   2   4.00000    T
   3   2   3   6.00000    T
   4   0   1   2.00000    T
   4   1   1   2.00000    T
   4   1   2   4.00000    T
   4   2   2   4.00000    T
   4   2   3   6.00000    T
   4   3   3   6.00000    T
   4   3   4   8.00000    T
   5   0   1   2.00000    T
   5   1   1   2.00000    T
   5   1   2   4.00000    T
   5   2   2   4.00000    T
   5   2   3   6.00000    T
   5   3   3   3.00000    F
   6   0   1   2.00000    F
   6   1   1   2.00000    F
   6   1   2   4.00000    F
   6   2   2  1.000000    F
   7   0   1   2.00000    F
   1                                        : apword
    0.1500   0  F                           : apwe0, apwdm, apwve
   0                                        : nlx
   6                                        : nlorb
   0   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   1   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   2   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   3   2                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   0   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -1.7461   0  T
   1   3                                    : lorbl, lorbord
    0.1500   0  F                           : lorbe0, lorbdm, lorbve
    0.1500   1  F
   -0.7688   0  T
     

  • mfechner

    mfechner - 2019-03-18

    Dear Harry,

    I guess this is a detail in the nitty-gritty of the APW+lo, which only either Lars or Kay could answer in detail. Just as a request could you check how different the value you obtain with autolinenegy (see LINENGY.OUT) is from the defaul of 0.15.

    best regards
    Michael

     

  • Harry K

    Harry K - 2019-03-18

    Hi Michael,

    Thanks for the insight. The LINENGY.OUT for autolinengy=true is as follows:

    Species :    1 (U), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.3332165910    
  l =  1, energy derivative =  0 :   0.3332165910    
  l =  2, energy derivative =  0 :   0.3332165910    
  l =  3, energy derivative =  0 :   0.3332165910    
  l =  4, energy derivative =  0 :   0.3332165910    
  l =  5, energy derivative =  0 :   0.3332165910    
  l =  6, energy derivative =  0 :   0.3332165910    
  l =  7, energy derivative =  0 :   0.3332165910    
  l =  8, energy derivative =  0 :   0.3332165910    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.3332165910    
  l.o. =  1, l =  0, energy derivative =  1 :   0.3332165910    
  l.o. =  2, l =  1, energy derivative =  0 :   0.3332165910    
  l.o. =  2, l =  1, energy derivative =  1 :   0.3332165910    
  l.o. =  3, l =  2, energy derivative =  0 :   0.3332165910    
  l.o. =  3, l =  2, energy derivative =  1 :   0.3332165910    
  l.o. =  4, l =  3, energy derivative =  0 :   0.3332165910    
  l.o. =  4, l =  3, energy derivative =  1 :   0.3332165910    
  l.o. =  5, l =  0, energy derivative =  0 :   0.3332165910    
  l.o. =  5, l =  0, energy derivative =  1 :   0.3332165910    
  l.o. =  5, l =  0, energy derivative =  0 :   -1.166515279    
  l.o. =  6, l =  1, energy derivative =  0 :   0.3332165910    
  l.o. =  6, l =  1, energy derivative =  1 :   0.3332165910    
  l.o. =  6, l =  1, energy derivative =  0 :  -0.2321366819    

Species :    2 (Au), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.3332165910    
  l =  1, energy derivative =  0 :   0.3332165910    
  l =  2, energy derivative =  0 :   0.3332165910    
  l =  3, energy derivative =  0 :   0.3332165910    
  l =  4, energy derivative =  0 :   0.3332165910    
  l =  5, energy derivative =  0 :   0.3332165910    
  l =  6, energy derivative =  0 :   0.3332165910    
  l =  7, energy derivative =  0 :   0.3332165910    
  l =  8, energy derivative =  0 :   0.3332165910    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.3332165910    
  l.o. =  1, l =  0, energy derivative =  1 :   0.3332165910    
  l.o. =  2, l =  1, energy derivative =  0 :   0.3332165910    
  l.o. =  2, l =  1, energy derivative =  1 :   0.3332165910    
  l.o. =  3, l =  2, energy derivative =  0 :   0.3332165910    
  l.o. =  3, l =  2, energy derivative =  1 :   0.3332165910    
  l.o. =  4, l =  3, energy derivative =  0 :   0.3332165910    
  l.o. =  4, l =  3, energy derivative =  1 :   0.3332165910    
  l.o. =  5, l =  3, energy derivative =  0 :   0.3332165910    
  l.o. =  5, l =  3, energy derivative =  1 :   0.3332165910    
  l.o. =  5, l =  3, energy derivative =  0 :   -2.484185561    
  l.o. =  6, l =  1, energy derivative =  0 :   0.3332165910    
  l.o. =  6, l =  1, energy derivative =  1 :   0.3332165910    
  l.o. =  6, l =  1, energy derivative =  0 :   -1.683919814    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3332165910    
  l.o. =  7, l =  2, energy derivative =  1 :   0.3332165910    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3090350556    

Species :    2 (Au), atom :    2
 APW functions :
  l =  0, energy derivative =  0 :   0.3332165910    
  l =  1, energy derivative =  0 :   0.3332165910    
  l =  2, energy derivative =  0 :   0.3332165910    
  l =  3, energy derivative =  0 :   0.3332165910    
  l =  4, energy derivative =  0 :   0.3332165910    
  l =  5, energy derivative =  0 :   0.3332165910    
  l =  6, energy derivative =  0 :   0.3332165910    
  l =  7, energy derivative =  0 :   0.3332165910    
  l =  8, energy derivative =  0 :   0.3332165910    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.3332165910    
  l.o. =  1, l =  0, energy derivative =  1 :   0.3332165910    
  l.o. =  2, l =  1, energy derivative =  0 :   0.3332165910    
  l.o. =  2, l =  1, energy derivative =  1 :   0.3332165910    
  l.o. =  3, l =  2, energy derivative =  0 :   0.3332165910    
  l.o. =  3, l =  2, energy derivative =  1 :   0.3332165910    
  l.o. =  4, l =  3, energy derivative =  0 :   0.3332165910    
  l.o. =  4, l =  3, energy derivative =  1 :   0.3332165910    
  l.o. =  5, l =  3, energy derivative =  0 :   0.3332165910    
  l.o. =  5, l =  3, energy derivative =  1 :   0.3332165910    
  l.o. =  5, l =  3, energy derivative =  0 :   -2.484185561    
  l.o. =  6, l =  1, energy derivative =  0 :   0.3332165910    
  l.o. =  6, l =  1, energy derivative =  1 :   0.3332165910    
  l.o. =  6, l =  1, energy derivative =  0 :   -1.683919814    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3332165910    
  l.o. =  7, l =  2, energy derivative =  1 :   0.3332165910    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3090350556

    And with autolinengy=false it is:

    Species :    1 (U), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.1500000000    
  l =  1, energy derivative =  0 :   0.1500000000    
  l =  2, energy derivative =  0 :   0.1500000000    
  l =  3, energy derivative =  0 :   0.1500000000    
  l =  4, energy derivative =  0 :   0.1500000000    
  l =  5, energy derivative =  0 :   0.1500000000    
  l =  6, energy derivative =  0 :   0.1500000000    
  l =  7, energy derivative =  0 :   0.1500000000    
  l =  8, energy derivative =  0 :   0.1500000000    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.1500000000    
  l.o. =  1, l =  0, energy derivative =  1 :   0.1500000000    
  l.o. =  2, l =  1, energy derivative =  0 :   0.1500000000    
  l.o. =  2, l =  1, energy derivative =  1 :   0.1500000000    
  l.o. =  3, l =  2, energy derivative =  0 :   0.1500000000    
  l.o. =  3, l =  2, energy derivative =  1 :   0.1500000000    
  l.o. =  4, l =  3, energy derivative =  0 :   0.1500000000    
  l.o. =  4, l =  3, energy derivative =  1 :   0.1500000000    
  l.o. =  5, l =  0, energy derivative =  0 :   0.1500000000    
  l.o. =  5, l =  0, energy derivative =  1 :   0.1500000000    
  l.o. =  5, l =  0, energy derivative =  0 :   -1.172796915    
  l.o. =  6, l =  1, energy derivative =  0 :   0.1500000000    
  l.o. =  6, l =  1, energy derivative =  1 :   0.1500000000    
  l.o. =  6, l =  1, energy derivative =  0 :  -0.2364405675    

Species :    2 (Au), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.1500000000    
  l =  1, energy derivative =  0 :   0.1500000000    
  l =  2, energy derivative =  0 :   0.1500000000    
  l =  3, energy derivative =  0 :   0.1500000000    
  l =  4, energy derivative =  0 :   0.1500000000    
  l =  5, energy derivative =  0 :   0.1500000000    
  l =  6, energy derivative =  0 :   0.1500000000    
  l =  7, energy derivative =  0 :   0.1500000000    
  l =  8, energy derivative =  0 :   0.1500000000    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.1500000000    
  l.o. =  1, l =  0, energy derivative =  1 :   0.1500000000    
  l.o. =  2, l =  1, energy derivative =  0 :   0.1500000000    
  l.o. =  2, l =  1, energy derivative =  1 :   0.1500000000    
  l.o. =  3, l =  2, energy derivative =  0 :   0.1500000000    
  l.o. =  3, l =  2, energy derivative =  1 :   0.1500000000    
  l.o. =  4, l =  3, energy derivative =  0 :   0.1500000000    
  l.o. =  4, l =  3, energy derivative =  1 :   0.1500000000    
  l.o. =  5, l =  3, energy derivative =  0 :   0.1500000000    
  l.o. =  5, l =  3, energy derivative =  1 :   0.1500000000    
  l.o. =  5, l =  3, energy derivative =  0 :   -2.486057860    
  l.o. =  6, l =  1, energy derivative =  0 :   0.1500000000    
  l.o. =  6, l =  1, energy derivative =  1 :   0.1500000000    
  l.o. =  6, l =  1, energy derivative =  0 :   -1.685867773    
  l.o. =  7, l =  2, energy derivative =  0 :   0.1500000000    
  l.o. =  7, l =  2, energy derivative =  1 :   0.1500000000    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3071217468    

Species :    2 (Au), atom :    2
 APW functions :
  l =  0, energy derivative =  0 :   0.1500000000    
  l =  1, energy derivative =  0 :   0.1500000000    
  l =  2, energy derivative =  0 :   0.1500000000    
  l =  3, energy derivative =  0 :   0.1500000000    
  l =  4, energy derivative =  0 :   0.1500000000    
  l =  5, energy derivative =  0 :   0.1500000000    
  l =  6, energy derivative =  0 :   0.1500000000    
  l =  7, energy derivative =  0 :   0.1500000000    
  l =  8, energy derivative =  0 :   0.1500000000    
 local-orbital functions :
  l.o. =  1, l =  0, energy derivative =  0 :   0.1500000000    
  l.o. =  1, l =  0, energy derivative =  1 :   0.1500000000    
  l.o. =  2, l =  1, energy derivative =  0 :   0.1500000000    
  l.o. =  2, l =  1, energy derivative =  1 :   0.1500000000    
  l.o. =  3, l =  2, energy derivative =  0 :   0.1500000000    
  l.o. =  3, l =  2, energy derivative =  1 :   0.1500000000    
  l.o. =  4, l =  3, energy derivative =  0 :   0.1500000000    
  l.o. =  4, l =  3, energy derivative =  1 :   0.1500000000    
  l.o. =  5, l =  3, energy derivative =  0 :   0.1500000000    
  l.o. =  5, l =  3, energy derivative =  1 :   0.1500000000    
  l.o. =  5, l =  3, energy derivative =  0 :   -2.486057860    
  l.o. =  6, l =  1, energy derivative =  0 :   0.1500000000    
  l.o. =  6, l =  1, energy derivative =  1 :   0.1500000000    
  l.o. =  6, l =  1, energy derivative =  0 :   -1.685867773    
  l.o. =  7, l =  2, energy derivative =  0 :   0.1500000000    
  l.o. =  7, l =  2, energy derivative =  1 :   0.1500000000    
  l.o. =  7, l =  2, energy derivative =  0 :   0.3071217468

    Regards,
    Harry

     

  • Harry K

    Harry K - 2019-03-18

    Hi Michael,

    All my posts seem to be getting stopped for moderation... but here goes another attempt. This is LINENGY.OUT with autolinengy=true:

    Species : 1 (U), atom : 1
    APW functions :
    l = 0, energy derivative = 0 : 0.3332165910
    l = 1, energy derivative = 0 : 0.3332165910
    l = 2, energy derivative = 0 : 0.3332165910
    l = 3, energy derivative = 0 : 0.3332165910
    l = 4, energy derivative = 0 : 0.3332165910
    l = 5, energy derivative = 0 : 0.3332165910
    l = 6, energy derivative = 0 : 0.3332165910
    l = 7, energy derivative = 0 : 0.3332165910
    l = 8, energy derivative = 0 : 0.3332165910
    local-orbital functions :
    l.o. = 1, l = 0, energy derivative = 0 : 0.3332165910
    l.o. = 1, l = 0, energy derivative = 1 : 0.3332165910
    l.o. = 2, l = 1, energy derivative = 0 : 0.3332165910
    l.o. = 2, l = 1, energy derivative = 1 : 0.3332165910
    l.o. = 3, l = 2, energy derivative = 0 : 0.3332165910
    l.o. = 3, l = 2, energy derivative = 1 : 0.3332165910
    l.o. = 4, l = 3, energy derivative = 0 : 0.3332165910
    l.o. = 4, l = 3, energy derivative = 1 : 0.3332165910
    l.o. = 5, l = 0, energy derivative = 0 : 0.3332165910
    l.o. = 5, l = 0, energy derivative = 1 : 0.3332165910
    l.o. = 5, l = 0, energy derivative = 0 : -1.166515279
    l.o. = 6, l = 1, energy derivative = 0 : 0.3332165910
    l.o. = 6, l = 1, energy derivative = 1 : 0.3332165910
    l.o. = 6, l = 1, energy derivative = 0 : -0.2321366819

    Species : 2 (Au), atom : 1
    APW functions :
    l = 0, energy derivative = 0 : 0.3332165910
    l = 1, energy derivative = 0 : 0.3332165910
    l = 2, energy derivative = 0 : 0.3332165910
    l = 3, energy derivative = 0 : 0.3332165910
    l = 4, energy derivative = 0 : 0.3332165910
    l = 5, energy derivative = 0 : 0.3332165910
    l = 6, energy derivative = 0 : 0.3332165910
    l = 7, energy derivative = 0 : 0.3332165910
    l = 8, energy derivative = 0 : 0.3332165910
    local-orbital functions :
    l.o. = 1, l = 0, energy derivative = 0 : 0.3332165910
    l.o. = 1, l = 0, energy derivative = 1 : 0.3332165910
    l.o. = 2, l = 1, energy derivative = 0 : 0.3332165910
    l.o. = 2, l = 1, energy derivative = 1 : 0.3332165910
    l.o. = 3, l = 2, energy derivative = 0 : 0.3332165910
    l.o. = 3, l = 2, energy derivative = 1 : 0.3332165910
    l.o. = 4, l = 3, energy derivative = 0 : 0.3332165910
    l.o. = 4, l = 3, energy derivative = 1 : 0.3332165910
    l.o. = 5, l = 3, energy derivative = 0 : 0.3332165910
    l.o. = 5, l = 3, energy derivative = 1 : 0.3332165910
    l.o. = 5, l = 3, energy derivative = 0 : -2.484185561
    l.o. = 6, l = 1, energy derivative = 0 : 0.3332165910
    l.o. = 6, l = 1, energy derivative = 1 : 0.3332165910
    l.o. = 6, l = 1, energy derivative = 0 : -1.683919814
    l.o. = 7, l = 2, energy derivative = 0 : 0.3332165910
    l.o. = 7, l = 2, energy derivative = 1 : 0.3332165910
    l.o. = 7, l = 2, energy derivative = 0 : 0.3090350556

    Species : 2 (Au), atom : 2
    APW functions :
    l = 0, energy derivative = 0 : 0.3332165910
    l = 1, energy derivative = 0 : 0.3332165910
    l = 2, energy derivative = 0 : 0.3332165910
    l = 3, energy derivative = 0 : 0.3332165910
    l = 4, energy derivative = 0 : 0.3332165910
    l = 5, energy derivative = 0 : 0.3332165910
    l = 6, energy derivative = 0 : 0.3332165910
    l = 7, energy derivative = 0 : 0.3332165910
    l = 8, energy derivative = 0 : 0.3332165910
    local-orbital functions :
    l.o. = 1, l = 0, energy derivative = 0 : 0.3332165910
    l.o. = 1, l = 0, energy derivative = 1 : 0.3332165910
    l.o. = 2, l = 1, energy derivative = 0 : 0.3332165910
    l.o. = 2, l = 1, energy derivative = 1 : 0.3332165910
    l.o. = 3, l = 2, energy derivative = 0 : 0.3332165910
    l.o. = 3, l = 2, energy derivative = 1 : 0.3332165910
    l.o. = 4, l = 3, energy derivative = 0 : 0.3332165910
    l.o. = 4, l = 3, energy derivative = 1 : 0.3332165910
    l.o. = 5, l = 3, energy derivative = 0 : 0.3332165910
    l.o. = 5, l = 3, energy derivative = 1 : 0.3332165910
    l.o. = 5, l = 3, energy derivative = 0 : -2.484185561
    l.o. = 6, l = 1, energy derivative = 0 : 0.3332165910
    l.o. = 6, l = 1, energy derivative = 1 : 0.3332165910
    l.o. = 6, l = 1, energy derivative = 0 : -1.683919814
    l.o. = 7, l = 2, energy derivative = 0 : 0.3332165910
    l.o. = 7, l = 2, energy derivative = 1 : 0.3332165910
    l.o. = 7, l = 2, energy derivative = 0 : 0.3090350556

    Regards,
    Harry

     

  • Harry K

    Harry K - 2019-03-20

    All of my posts seem to be getting stuck in moderation...

     

  • Harry K

    Harry K - 2019-03-20

    Fourth time lucky...
    with autolinengy=true:

    Species :    1 (U), atom :    1
 APW functions :
  l =  0, energy derivative =  0 :   0.3332165910    
  l =  1, energy derivative =  0 :   0.3332165910    
  l =  2, energy derivative =  0 :   0.3332165910    
  l =  3, energy derivative =  0 :   0.3332165910    
  l =  4, energy derivative =  0 :   0.3332165910    
  l =  5, energy derivative =  0 :   0.3332165910    
  l =  6, energy derivative =  0 :   0.3332165910    
  l =  7, energy derivative =  0 :   0.3332165910    
  l =  8, energy derivative =  0 :   0.3332165910    
 local-orbital functions :
  l.o. =  1, l =  0

 

https://sourceforge.net/p/elk/discussion/897820/thread/98a29365c1/ 

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