[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110625/32a5343d/attachment.htm>
More information about the Wien
mailing list