[Wien] Help me

2013-12-17 Thread kalsoom Khan
please dear all i was studying one paper, in which i read the calculations are converged with respect to Rmt*Kmax up to 8.0 correspondinding to 29181 plane waves so can some say me that how i can find the plane waves valve i.e . with regards kkhan___

[Wien] Value of relaxation time in Boltztrap code

2013-12-17 Thread sonusharma
Dear all I want to know the value relaxation time #964;, which is used as a constant in the Boltztrap code. Thanking you Dr. Sonu Sharma IIT Mandi (H.P.) India. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Help me

2013-12-17 Thread Gavin Abo
Someone can correct me if I'm wrong, but I think they are referring to the PLANE WAVES GENERATED (INCLUDING FORBIDDEN H,K,L) value in case.outputd. On 12/17/2013 2:51 AM, kalsoom Khan wrote: please dear all i was studying one paper, in which i read the calculations are converged with respect

Re: [Wien] Help me

2013-12-17 Thread Peter Blaha
He probably means the number of basis functions for the wave function expansion. Can be found using grep :RKM case.scf where both, the effective RKmax and the matrix size (number of APWs+LOs) is given. Am 18.12.2013 03:53, schrieb Gavin Abo: Someone can correct me if I'm wrong, but I think