[Wien] [Wien2k Users] Supercell Construction of UZr2

[Ghosh SUDDHASATTWA]

Dear Dr. Stefaan, 

I constructed a 2x2x2 supercell and incorporated Zr1 and Zr2 at two
different sites with U. 

 

 

When I initialized SCF with phase 1 that is "nn" 

I got the following errors 

 

specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]

 DSTMAX:   20.0000000000000     

 iix,iiy,iiz           2           2           3

forrtl: severe (64): input conversion error, unit 20, file
/group5/cg/sghosh/WIEN2k/lapw/U-Zr2_DELTA/U-Zr2_DELTA.struct

Image              PC                Routine            Line        Source


nn                 0000000000483276  Unknown               Unknown  Unknown

nn                 0000000000482208  Unknown               Unknown  Unknown

nn                 00000000004407E6  Unknown               Unknown  Unknown

nn                 000000000040EC71  Unknown               Unknown  Unknown

nn                 000000000040E55E  Unknown               Unknown  Unknown

nn                 0000000000427FF6  Unknown               Unknown  Unknown

nn                 0000000000404F38  MAIN__                    172  nn.f

nn                 0000000000403142  Unknown               Unknown  Unknown

libc.so.6          00000039FBC1D8A4  Unknown               Unknown  Unknown

nn                 0000000000403069  Unknown               Unknown  Unknown

0.001u 0.046s 0:00.08 50.0%   0+0k 0+0io 9pf+0w

error: command   /appl/wien/nn nn.def   failed

 

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100309/5b13dbbf/attachment.htm>