[Wien] how to calculate the effective mass

xin luo zhongshanluo at yahoo.com.cn
Tue Mar 11 03:34:52 CET 2008


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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