[Wien] Is there any format for putting the plasma frequencies? x kram failing despite running joint with switch 4 after 6.

[Peter Blaha]

You need 2 Gammas for 2 Drude terms

Am 07.05.2024 um 21:13 schrieb Pranjal Nandi:
> Dear All,
> 
> Version 23.2. Using init_lapw -sp -prec 1
> 
> For adding the intraband contributions in the optic package. I am 
> running x joint with switch 6 and then noting the plasma frequency. Then 
> I am again running it with switch 4.
> 
> Then I am adding the plasma frequencies xx and zz in the .inkram file 
> like shown below.,
> 
>    0.1    Gamma: broadening of interband spectrum
> 
>    0.0    energy shift (scissors operator)
> 
>    1      add intraband contributions? yes/no: 1/0
> 
> 2.6968      2.5895  plasma frequencies  (from joint, opt 6)
> 
>    0.20   Gammas for Drude terms
> 
> However when I run x kram, I am getting the following error.
> 
> At line 180 of file kram.f (unit = 5, file = 'nato.inkram')
> 
> Fortran runtime error: Bad real number in item 2 of list input
> 
> Error termination. Backtrace:
> 
> #0  0x132419223960 in ???
> 
> #1  0x1324192244d9 in ???
> 
> #2  0x13241922510f in ???
> 
> #3  0x1324194701b6 in ???
> 
> #4  0x1324194715fd in ???
> 
> #5  0x1324194722aa in ???
> 
> #6  0x132419477b7a in ???
> 
> #7  0x59f6ec7117ec in ???
> 
> #8  0x59f6ec70d1de in ???
> 
> #9  0x132418e29d8f in __libc_start_call_main
> 
>                  at ../sysdeps/nptl/libc_start_call_main.h:58
> 
> #10  0x132418e29e3f in __libc_start_main_impl
> 
>                  at ../csu/libc-start.c:392
> 
> #11  0x59f6ec70d214 in ???
> 
> #12  0xffffffffffffffff in ???
> 
> xx
> 
> zz
> 
>    Energy units:  [eV]
> 
>    Lorentzian broadening with gamma:   0.10000000000000001       [eV]
> 
>           223  data points
> 
>    WARNING: Gamma has been redefined to  0.30613000000000001       since 
> your E-grid (case.injoint) was too crude
> 
>    ENERGY INCREMENT:   0.30613000000000001
> 
> 0.074u 0.008s 0:00.08 87.5%   0+0k 0+0io 0pf+0w
> 
> error: command   /home/pranjal2/WIEN2K/kram kram.def   failed
> 
> I am not sure what I am doing wrong here. Am I putting the plasma 
> frequencies in the correct format?
> 
> Really stuck at this issue for almost the entire day. Any help would be 
> highly appreciated.
> 
> With warm regards,
> 
> Pranjal
> 
> 
> 
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300
Email: peter.blaha at tuwien.ac.at    WIEN2k: http://www.wien2k.at
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