[Wien] error lstart.def failed

bs bs bs.bs313 at gmail.com
Fri Jun 24 05:04:01 CEST 2011


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 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
then I change -6.0 to -11.0 RY but I take this error
error: command /root/wien2k/lstart lstart.def failed
I attach Ga2O3 error
please guid me
--------------------------------------------------------------------
 Commandline: x lstart
Program input is: "13 -11.0 "
SELECT XCPOT:
recommended: 13: PBE-GGA (Perdew-Burke-Ernzerhof 96)
5: LSDA
11: WC-GGA (Wu-Cohen 2006)
19: PBEsol-GGA (Perdew etal. 2008)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
forrtl: severe (24): end-of-file during read, unit -4, file stdin
Image PC Routine Line Source
lstart 00000000004ACDC1 Unknown Unknown Unknown
lstart 00000000004ABD95 Unknown Unknown Unknown
lstart 000000000045C60A Unknown Unknown Unknown
lstart 0000000000425D55 Unknown Unknown Unknown
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
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