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
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)
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(
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
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
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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
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