[Wien] case.energyup and case.energydn files

Respected Sir Thanks for your kind and quick reply. I have one more problem regarding case.energy file. I am doing calculations for half metallic compounds. After running SCF there are two energy files case.energyup and case.energydn which I am going to use as input files in Boltztrap code. I want

[Wien] Egap =0 in outputtrans file for spin down case

Respected Sir Thanks for your valuable and quick reply. My next problem is that I am using this case.enrgydn file in boltztrap code and my input is given below: WIEN # Format of DOS. Either WIEN for to use WIEN like case.struct and case.energ 0 0 0 0.0 #

[Wien] Value of relaxation time in Boltztrap code

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

[Wien] 3rd and 4th column of case.trace file generated by using Boltztrap code

Dear all I want to know about the 3rd and 4th column of case.trace file which is calculated by using the BoltzTrap code. What are these N and DOS (Ef) and what formula is used to calculate them. Is there any reference available in which these N and DOS are calculated and formula is given to

[Wien] warning: !!! Bravais lattice has changed.

Dear all In doing the initialization of As element in the trigonal symmetry, space group number is 166 with a=b= 3.76 and c=10.5480 alpha and beta = 90 and gamma = 120 (Information from WWW-MINCRYST) atomic positions are 0.0 0.0 0.226 I am getting warning: !!! Bravais lattice has changed.