[Wien] error lstart.def failed

hello I work with wien2k_09 I study Ga2O3, I choose RMT automatically with 1 percent. in lstart'process first I select -6.0 RY(energy to separate core and valance state)and 13:PBE-GGA but I take this warning :WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!! :WARNING: Rerun lstart with low

[Wien] error: command /root/wien2k/lstart lstart.def failed

Hello I work with wien2k_09 I work on beta Ga2O3 (monoclinic) I used cif fille and 'cif 2struct' command for to provide Ga2O3.struct and I edited struct fille,I setted CXZ and changed beta to ghama(defalt wien2k) alfa =beta=90,gama=103.83 ,a(new)=c(old) x(new)=z(old) ,b(new)=a(old) y(new)=x(old)

[Wien] error: command /root/wien2k/lstart lstart.def failed

Hello I work with wien2k_09 I work on beta Ga2O3 (monoclinic) I used cif fille and 'cif 2struct' command for to provide Ga2O3.struct and I edited struct fille,I setted CXZ and changed beta to ghama(defalt wien2k) alfa =beta=90,gama=103.83 ,a(new)=c(old) x(new)=z(old) ,b(new)=a(old) y(new)=x(

[Wien] How do I set monoclinic angle beta to monoclinic angle gama

hello I work with wien2k_09 I work on beta Ga2O3.it is monoclinic and it's crystal data is C2/m a=12.214 A b=3.0371 A c=5.7981 A beta=103.83 x y z Ga 0.09050 0 0.7946 Ga 0.15866 0.5

[Wien] HOW do I calculate band gap

HELLO I work on beta -Ga2O3 I have 2 questions 1)after run of scf I dont know how calculate bandgap 2) in instgen_lapw I chose atomic configuration as no spin-polarization,is my chose correct please guid me thank -- next part -- An HTML attachment was scrubbed... URL:

[Wien] thebest rkmax

Hello I work on b-Ga2O3 and want find the best rkmax for later computation I read Density Functional Theory andthe Family of (L)APW-methods. I set rmt automatically 3 percent and I find the best kpoint=1500 and for finding RKmax I draw ENE and EFG DIAGRAM WITH THREE METHOD: LAPW , APW+lo( only