[Wien] Help

[Peter Blaha]

You have made already the proper analysis:
You need to run the intraband contributions first (and get the Plasma 
frequency out of it, which you should place into case.inkram).
Then calculate the interband part and kram.

PS: Intraband contributions are for metals ! Thus you should not even 
attempt them for GaAs.

So don't use switch 6 incase.injoint

Kadkhodazadeh, Shima schrieb:
> Hi,
> I am using Wien2k_08.1. I'd like to calculate the optical properties of 
> GaAs using the OPTIC function in Wien. I have run the calculations 
> without including the interband transitions and it is fine but when I 
> include the interband contributions, the programme crashes at the Kram 
> stage. I think the reason for it is that when the interband 
> contributions are included the eps1 and eps2 outputs of joint are no 
> longer valid and hence Kram crashes. This is the procedure that I have 
> followed:
>  
>  1) run_lapw
>   
>   2) x kgen (with 20000 k points)
>   
>   3) edit case.in2c, changing TOT to FERMI and writing 101.0 instead of 
> 0.000 in TETRA
>   
>   4) x lapw1
>   
>   5) x lapw2
>   
>   6) Modify case.inop:
>    
>   99999 1       number of k-points, first k-point
>    
>   0.0 2.2       Emin, Emax for matrix elements
>   
>   2             number of choices (columns in *outmat) - 0: MME into 
> case.mme
>   
>   1             Re xx
>   
>   3             Re zz
>   
>   OFF           ON/OFF   writes MME to unit 4
>   
>   7)  x opticc
>   
>   8)  Modify case.injoint
>   
>   1  9999 9999           : LOWER,UPPER and (optional) UPPER-VAL BANDINDEX
>   
>    0.0000    0.00100   2.0000 : EMIN DE EMAX FOR ENERGYGRID IN ryd
>   
>   eV                            : output units  eV / ryd  / cm-1
>    
>   6                        : SWITCH
>   
>   2                        : NUMBER OF COLUMNS
>   
>   0.1  0.1  0.3             : BROADENING (FOR DRUDE MODEL - switch 6,7 -ONLY
>   
>   9) x joint
>   
>   10) Modify case.inkram
>   
>   11) It crashes immediately giving the error message:
>  
>     forrtl: severe (64): input conversion error, unit 10,      file 
> /home/sk701/Wien2k/GaAs_12-02-08/GaAs_12-02-08.joint
> Image              PC                Routine            Line        
> Source            
> kram               000000000044BE97  Unknown               Unknown  Unknown
> kram               000000000044A25E  Unknown               Unknown  Unknown
> kram               000000000042E274  Unknown               Unknown  Unknown
> kram               00000000004094E3  Unknown               Unknown  Unknown
> kram               000000000040914C  Unknown               Unknown  Unknown
> kram               0000000000418218  Unknown               Unknown  Unknown
> kram               0000000000402CD0  Unknown               Unknown  Unknown
> kram               000000000040272A  Unknown               Unknown  Unknown
> libc.so.6          00002AAAAAE4B5AA  Unknown               Unknown  Unknown
> kram               000000000040266A  Unknown               Unknown  Unknown
> 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
> error: command   /usr/local/wien2k_new/kram kram.def   failed
>  
> I have searched through the mailing list and other people seemed to have 
> had the same problem but I couldn't find an answer to anyone's problem 
> posted on the list. I have run the calculations for TiC as well but the 
> same problem occurs. I would appreciate your suggestions on how to solve 
> this problem.
> Regards,
> Shima
>  
>  
> 
> 
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