[Wien] how to calculate the effective mass

[Peter Blaha]

http://www.chem.au.dk/~webuorg/new/groups/gm/BoltzTrap/BoltzTrap.html

xin luo schrieb:
> Dear Dr,Madsen and all users,
>        I am a new user in the wien2k.Through the mailinglist,I know 
> using the BoltzTraP code may be calculate the effective mass.But where 
> can I find the BoltzTrap code? and how to use it, I  have form 
> a Si.structure in the following, could you please tell me how to perform 
> the effecive mass calculation through the Si example?    Thank you in 
> advance.
> Zhongshanluo
> 2008-03-11
>  
> Si                                                         
> F   LATTICE,NONEQUIV.ATOMS:  1227_Fd-3m                    
> MODE OF CALC=RELA unit=ang
>  10.261973 10.261973 10.261973 90.000000 90.000000 90.000000
> ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
>           MULT= 4          ISPLIT= 8
> ATOM  -1:X= 0.00000000 Y=0.25000000 Z=0.25000000
> ATOM  -1:X= 0.25000000 Y=0.25000000 Z=0.00000000
> ATOM  -1:X= 0.25000000 Y=0.00000000 Z=0.25000000
> Si1        NPT=  781  R0=0.00010000 RMT=    1.8000   Z: 14.0
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>    0      NUMBER OF SYMMETRY OPERATIONS
> 
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                                      P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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