Re: [Wien] ‘lapw2 -so’ hangs

2013-11-07 Thread Peter Blaha
You do not give the info for case.energysoup energysoup and energysodn should be the same. (case.energyup/dn could be larger because in lapw1 you may have a larger E-window (more eigenvalues) than in case.inso Have you looked into case.outputso and case.inso ? Do you get sufficient

Re: [Wien] Need help please

2013-11-07 Thread Luis Ogando
Dear Khan, Take a look on section 12 (Trouble Shooting) of the User's Guide. It will give you some hints on this problem. Good luck ! Luis 2013/11/7 kalsoom Khan kkkhan.qu...@yahoo.com Respected all I am runing the scf for mBJ but this give me the error x lapw1.error

[Wien] Regarding moniclinic structure

2013-11-07 Thread kalsoom Khan
Dear All i possess some problem in making the structure file for the monoclinic symetry for the space group 12. I put the correct valves but i get this error: beta = 116.641000  and not equal 90. Exiting now. diff: Hg3S2Bi2Cl6.outputsgroup: No such file or directory diff:

Re: [Wien] Regarding moniclinic structure

2013-11-07 Thread Gavin Abo
As the error tells you, beta should be 90 not 116.641 [http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012393.html]. Maybe you have put values for the wrong setting. In Wien2k, you have to input the values for the B112/m setting

[Wien] case.almblm

2013-11-07 Thread Yundi Quan
Hi, What is the format of case.almblm? And what is the difference between x lapw2 -alm and x lapw2 -almd ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at:

Re: [Wien] ‘lapw2 -so’ hangs

2013-11-07 Thread Elias Assmann
Dear Peter, On 11/07/2013 09:50 AM, Peter Blaha wrote: energysoup and energysodn should be the same. They are, up to a small difference in the header. (case.energyup/dn could be larger because in lapw1 you may have a larger E-window (more eigenvalues) than in case.inso What puzzled me was