Unfortunately it is not possible to work this out using what you sent. Please do
1) cat *.error If any of the files except mixer.error contain information, that means that the error occurred there. You will have to analyze what went wrong. 2) Recompile mixer with -traceback (for ifort) added. I recommend that you always use it. Then retry. N.B. I noticed that for BTFO you used -ec 0.0000001 -cc 0.00001. This level of convergence is not meaningful. In addition, you are using a low symmetry structure. Did you accept all the changes during init_lapw or ignore them? If you ignored them then you struct file may be wrong. --- Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Partner of the CFW 100% gender equity project, www.cfw.org/100-percent Co-Editor, Acta Cryst A On Sep 22, 2016 07:50, "Paresh Chandra Rout" <[email protected]> wrote: > Dear w2k users and developers, > > I am facing an error as follows > > error: command WIEN2k_14.2_TGZ/mixer mixer.def failed > > > stop error > > I did not encounter this error before. All my calculation was running fine > with this version of wien2k . I tried to run single point calculation on > three > different system, but in all cases I am getting the same error as above > just after the scf cycle-3. I have attached my case.dayfile for different > system. Any help to resolve this issue would be highly appreciated . > > Kind Regards, > Paresh Chandra Rout > Research Scholar > Indian institute of Science Education and Research Bhopal > >
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