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

bs bs bs.bs313 at gmail.com
Sat Jun 25 19:11:38 CEST 2011


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
I attach Ga2O3.struct after edit with 1percent RMT
-------------------------------------------------------
CXZ
 LATTICE,NONEQUIV.ATOMS: 5 12 C2/m

MODE OF CALC=RELA unit=bohr

10.956821 23.081115 5.739287 90.000000 90.000000103.830000

ATOM -1: X=0.20540000 Y=0.90950000 Z=0.00000000

MULT= 2 ISPLIT= 8

-1: X=0.79460000 Y=0.09050000 Z=0.00000000

Ga1 NPT= 781 R0=0.00005000 RMT= 0.7600 Z: 31.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM -2: X=0.18598000 Y=0.84134000 Z=0.00000000

MULT= 2 ISPLIT= 8

-2: X=0.81402000 Y=0.15866000 Z=0.00000000

Ga2 NPT= 781 R0=0.00005000 RMT= 0.7600 Z: 31.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM -3: X=0.89020000 Y=0.83550000 Z=0.00000000

MULT= 2 ISPLIT= 8

-3: X=0.10980000 Y=0.16450000 Z=0.00000000

O 1 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM -4: X=0.43680000 Y=0.82670000 Z=0.00000000

MULT= 2 ISPLIT= 8

-4: X=0.56320000 Y=0.17330000 Z=0.00000000

O 2 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000

ATOM -5: X=0.24340000 Y=0.00410000 Z=0.00000000

MULT= 2 ISPLIT= 8

-5: X=0.75660000 Y=0.99590000 Z=0.00000000

O 3 NPT= 781 R0=0.00010000 RMT= 1.0400 Z: 8.0

LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000

0.0000000 1.0000000 0.0000000

0.0000000 0.0000000 1.0000000
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