[Wien] Need Help In BoltzTrap Code

2012-10-08 Thread SANJAY KUMAR SINGH
IN PHYSICS JIWAJI UNIVERSITY, GWALIOR - 474 011 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121008/e31d99be/attachment.htm

[Wien] Need Help In BoltzTrap Code

2012-10-08 Thread Gregory Pomrehn
://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20121008/2c52b60f/attachment-0001.htm

[Wien] Valence_Configuration_in_d-shell

2012-10-08 Thread mostefa djermouni
/pipermail/wien/attachments/20121008/d6024247/attachment.htm

[Wien] setrmt_lapw #5

2012-10-08 Thread Gavin Abo
I could be wrong, but something doesn't seem right. Can someone help clarify how the equations relate to the code? It was previously given that: V(r) = 1/vol sum_K (c_K exp (iKr) )(2) exp (iKr) = 4 pi sum_LM (i**L j_L(Kr) Y_LM(K) * Y_LM(r)(3) Combining (2) and (3), V(r) = 4