[Wien] Question about Bismuth structure file generated by wien2k

[Rocquefelte]

Dear Bo Qiu,

In the particular case of rhombohedral structures the initialization of 
the Wien2k calculation should be done by specifying the hexagonal 
lattice parameters and the rhombohedral coordinates in the structure 
file. An auxiliary program can be used to convert your coordinates from 
hexagonal to rhombohedral (hex2rhomb). You will find more details about 
this question in the userguide (p. 40).

Have a nice day

Regards

Xavier


Bo Qiu a écrit :
> Dear Wien2k users and developers,
>  
> Recently I'm trying to calculate Bismuth, using the data got from 
> American Mineralogist Crystal Structure database, however, I'm not 
> sure about the structrue generated by wien2k, and what's more, based 
> on that structure generated, calculation failed even at the 
> initialization step. Could you please help me with that? Thanks a lot!!!
>  
> Below is the data from American Mineralogist Crystal Structure database
> ===============================================
> Bismuth
>  
> Schiferl D, Barrett CS 
> Journal of Applied Crystallography 2 (1969) 30-36
> The crystal structure of arsenic at 4.2, 78 and 299 K
> Sample: T = 4.2 K
>  
> 4.5330 4.5330 11.797 90 90 120 R3m
> atom x y      z
> Bi   0 0 .23407
> ==============================================
>  
> Then based on this data, I start a session with 1 inequivalent atom, 
> space group R3m,
> lattice parameters:
> a=b=4.5330 A, c=11.797 A, alpha=belta=90 degree, gamma=120 degree.
> Atom 1: Bi    , Z=83, RMT=0.99
> x=0, y=0, z=0.23407.
>  
> However after I saved the structure, I got this structrue file:
>  
> ==================================================
> bi
> R   LATTICE,NONEQUIV.ATOMS:  1160_R3m
> MODE OF CALC=RELA unit=ang
>   8.566510  8.566510 22.293108 90.000000 90.000000120.000000
> ATOM  -1: X=0.99999999 Y=0.00000000 Z=0.23407000
>           MULT= 3          ISPLIT= 8
> ATOM  -1:X= 0.00000000 Y=0.23407000 Z=0.99999999
> ATOM  -1:X= 0.23407000 Y=0.99999999 Z=0.00000000
> Bi         NPT=  781  R0=0.00000500 RMT=    1.1000   Z: 83.0
> LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>                      1.0000000 0.0000000 0.0000000
>    6      NUMBER OF SYMMETRY OPERATIONS
> ......
>  
> ==================================================
> I'm not quite sure, but I think the coordinates for atom 1,2,3 might be:
> (0,0,0.23407), (2/3,1/3,1/3+0.23407),(1/3,2/3,2/3+0.23407) due to 
> space group symmetry which is different from that one in the structure 
> file. So why is the difference? Thanks a lot!
>  
> Though I don't understand the structure file, I still proceeded to 
> initialization. At the first step it seemed to be ok, however, when it 
> reached "x lstart", there is warning about core electron leakage. So I 
> go back to increase RMT, however, after that, NN error showed up 
> during initialization... then I tried to keep RMT but to reduce 
> separation energy, it failed when this energy is set to be less than 
> -10 Ry...
>  
> That's the problem I met. Could you please help me with that? Thanks a 
> lot!
>  
> The system I'm using is
> Ifort, mkl 9.0, bash shell, wien2k_07
>
> -- 
> Thanks and Best Wishes.
>
> Sincerely yours,
> Bo Qiu
> http://web.ics.purdue.edu/~qiub/ <http://web.ics.purdue.edu/%7Eqiub/>
> ------------------------------------------------------------------------
>
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