[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

 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101101/eb713495/attachment.htm>


More information about the Wien mailing list