[Wien] problem with initso
Md. Fhokrul Islam
fislam at hotmail.com
Mon Nov 1 10:56:35 CET 2010
Hi Prof Blaha,
I am having some touble initializing job with spin-orbit coupling. I am running a spin polarized
job for a 96 atom surface supercell. After converging calculation without spin-orbit I tried to
initialize job with initso using both versions 10.1 and 9.2. While it works for some cases but for most
cases I got the same error message shown below. I have done spin-obit calculation before for smaller
systems and never had any problem with initso. So I would appreciate if you could let me know how
to fix this problem.
Do you have a spinpolarized case (and want to run symmetso) ? (y/N)y
90.0000000000000 90.0000000000000 1.57079632679490 T
1.00000000000000 0.000000000000000E+000 0.000000000000000E+000
6.123233995736766E-017 1.00000000000000 0.000000000000000E+000
6.123233995736766E-017 6.123233995736766E-017 1.00000000000000
forrtl: severe (64): input conversion error, unit 21, file /home/eisfh/WIEN2k/Surface/MnSurf/fMn110/so_test/fMn110/fMn110.struct_so
Image PC Routine Line Source
symmetso 00000000004B65C1 Unknown Unknown Unknown
symmetso 00000000004B5595 Unknown Unknown Unknown
symmetso 000000000048427A Unknown Unknown Unknown
symmetso 000000000047AEF2 Unknown Unknown Unknown
symmetso 000000000047A721 Unknown Unknown Unknown
symmetso 000000000043F396 Unknown Unknown Unknown
symmetso 000000000041AC99 Unknown Unknown Unknown
symmetso 0000000000405640 Unknown Unknown Unknown
symmetso 000000000040340C Unknown Unknown Unknown
libc.so.6 00000033E881D994 Unknown Unknown Unknown
symmetso 0000000000403319 Unknown Unknown Unknown
13.330u 6.481s 0:35.97 55.0% 0+0k 0+0io 0pf+0w
error: command /home/eisfh/Wien2k_09.2/symmetso symmetso.def failed
Thanks,
Fhokrul
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