anaddb tetrahedron integration
Posted: Wed Nov 02, 2011 11:23 pm
I'm trying to use tetrahedron integration in anaddb but when I set telphint 0 I get NaN for lambda values and Tc, and my Linewidths are all zeroes. If I use telphint 1 I don't see this problem.
This is my anaddb input file:
This is my anaddb input file:
Code: Select all
elphflag 1
nqpath 8
qpath
0 0 0
0.94486 0 0
1.54825 0.64317 0.64317
0.94486 0.94486 0.94486
1.54825 0.94486 0.34147
1.24656 1.24656 0.34147
0.94486 0.94486 0
0 0 0
mustar 0.136
ngqpt 4 4 4
nqshft 1
q1shft 0 0 0
ifcflag 1
asr 2
dipdip 0
symdynmat 0
dieflag 0
eivec 1