[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

Hi I tried running optic with the updated rint13.f attached with your mail. But the problem still exists for the Si diamond case. I tested the optic with a fictitious Si BCC structure, that comes out as metallic after SCF. In this calculation the optic works without any problems. I have used t

[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

Hi I have a report to make about the optic code included in WIEN2k_11.1 (Release 5/4/2011). I am using the WIEN2k on a Fedora 12 system with ifort (IFORT) 10.1 20080602. I am calculating the optical constants for Si diamond structure crystal. (lattice parameter 10.270700 atu, Si at (1/8,1/8,1

[Wien] About optic code in WIEN2k_11.1 (Release 5/4/2011)

I cannot really verify this specific problem. In any case I rerun optics with -C and found a small bug in rint13.f The corrected version is attached to this mail. Please check if this fixes your problem. Am 09.06.2011 10:46, schrieb Dr. Sharat Chandra: > Hi > > I have a report to make about the