[Wien] Error in Band gap calculation with mBJ

2012-05-06 Thread qwef fwefwe
Respected Prof. Mark and Wien2k users In my calculations mBJ-GGA was successfully executed after that I get this error in first step of band gap calulation i,e.x lapw1 -band Error in LAPW1 ?'INILPW' - Invalid k-point file on unit?? 4?? ?'LAPW1' - INILPW

[Wien] Error in Band gap calculation with mBJ

2012-05-06 Thread Gavin Abo
This error can result if *case.klist_band* is empty. Did you create *case.klist_band* before executing *x lapw1 -band*? (If you used *from xcrysden* from the w2web list, it requires that the file saved using *Generate k-mesh using XCrysden* have the filename *xcrysden.klist* in the *case*