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

[Gerhard Fecher]

Correct youre structure !
You have a nearest neighbour distance of 1.5 Bohr's radii,
the radius of hydrogen is 1 Bohr's radius,
do you think youre structure is ok ?

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at]" im Auftrag von "bs bs [bs.bs313 at gmail.com]
Gesendet: Samstag, 25. Juni 2011 19:02
Bis: Wien at zeus.theochem.tuwien.ac.at
Betreff: [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)
,c(new)=b(old)  z(new)=y(old)
frist I didn't change RMT and I take error

ERROR !!!!!!!!!!!!!!!

RMT( 1)=2.00000 AND RMT( 2)=2.00000

SUMS TO 4.00000 GT NNN-DIST= 1.53630

then I setted RMT automatically with 1 percent and error disappeared.

IN lstart process first I choosed -6.0Ry and I taked warning

:WARNING: 2.583 Ga CORE electrons leak out of MT-sphere !!!!

:WARNING: Rerun lstart with lower E-core separation energy (or increase sphere size)

:WARNING: ORBITAL: 3S -10.865 -10.864

:WARNING: ORBITAL: 3P* -7.425 -7.423

:WARNING: ORBITAL: 3P -7.158 -7.157

THEN I change -6.0 to -11.0Ry and I taked error

lstart 000000000042554A Unknown Unknown Unknown

lstart 00000000004427D1 Unknown Unknown Unknown

lstart 0000000000440500 Unknown Unknown Unknown

lstart 000000000040F050 MAIN__ 64 lstart.f

lstart 000000000040340C Unknown Unknown Unknown

libc.so.6 0000003428A1D974 Unknown Unknown Unknown

lstart 0000000000403319 Unknown Unknown Unknown

0.000u 0.004s 0:00.00 0.0% 0+0k 0+0io 0pf+0w

error: command /root/wien2k/lstart lstart.def failed

please guide me

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