[Wien] mBJ calculation

2012-07-04 Thread t...@theochem.tuwien.ac.at
Hello, Without giving more details, it is very difficult to help you. For instance, you could show us one iteration of the log file (:log). F. Tran On Thu, 5 Jul 2012, Jameson Maibam wrote: > Dear Prof. Blaha, > I have run the mBJ for ZrO2 in monoclinic structure as per instructed in the > use

[Wien] QTL-B Error

2012-07-04 Thread محمد ارشد فرحان
; M. Arshad Farhan > > > > > > ___ > > Wien mailing list > > Wien at zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > _

[Wien] Error nn

2012-07-04 Thread Stefaan Cottenier
case.struct is a formatted file: every digit should be at the right place. Probably you have an extra space or so in the line with RMT for atom 5, which makes the RMT-value of your atom 5 to become an unreadable object (Not A Numerical quantity) for nn. Stefaan On 4/07/2012 18:01, ben amara

[Wien] Error nn

2012-07-04 Thread ben amara imen
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[Wien] help Required

2012-07-04 Thread محمد ارشد فرحان
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[Wien] QTL-B Error

2012-07-04 Thread محمد ارشد فرحان
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[Wien] QTL-B Error

2012-07-04 Thread Stefaan Cottenier
Your E( 2)=0.1875 is a valence state, while the qtl-b error at -3.28 Ry is for a semicore state. There should be another line for atom 7 in your case.in1 with L=2, and with a strongly negative linearization energy. Change it to -3.2, and see whether the problem has gone. Stefaan On 4/07/201