[Wien] Question about Bismuth structure file generated by wien2k

[Peter Blaha]

But you still need to specify the space group.
Only by knowing the spacegroup, STRUCTGEN can put the second position 
into your struct file.

Bo Qiu schrieb:
> Thank you very much for your reply!!! It really helps me a lot!
>  
> However, I still have some problem with that...
>  
> Due to your instructions, I use hex2rhomb to convert the coordinates:
> (0,0,0.23407)-->(0.23407,0.23407,0.23407)
>  
> Then I modified the input:
>  
> 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=0.23407, y=0.23407, z=0.23407.
>  
> After I "save and clean up", I only got one atom... and when I continued 
> with initialization, when it reached the step "sgroup", it reported 
> inconsistency between the space group found and the struct file... and 
> more errors to come...
>  
> Could you please tell me what is still wrong in my setup? Thanks a lot!
>  
> Best Wishes,
>  
> Sincerely yours,
> Bo Qiu
> 
> 
>  
> On 10/24/07, *Rocquefelte* <Xavier.Rocquefelte at cnrs-imn.fr 
> <mailto:Xavier.Rocquefelte at cnrs-imn.fr>> wrote:
> 
>     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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> 
> 
> 
> -- 
> Thanks and Best Wishes.
> 
> Sincerely yours,
> Bo Qiu
> http://web.ics.purdue.edu/~qiub/
> 
> 
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