[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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