[Wien] Wien97 struct file execution
gsabo at crimson.ua.edu
Mon Dec 16 17:54:19 CET 2013
You can try "x patchsymm"
However, if it doesn't fix the problem, then it probably means that your
software conversion of the structure from SIESTA to Wien2k failed. You
would then likely need to look at your struct file, identity what is
wrong with it, and fix it in StructGen by hand.
On 12/16/2013 3:37 AM, Naseem Hassan wrote:
> Respected Sir Gavin Abo
> I selected new generated structure file suggested by you and Wien2k.
> I face the new error in initializing step as fallow,
> Commandline: *x symmetry *
> Program input is: *""*
> alpha(3) .lt. 89.8; reset to 90.1
> ERROR: negative position in rstruc. Please report
> 0.000u 0.000s 0:00.04 0.0% 0+0k 1952+16io 6pf+0w
> Kindly suggest remedy
> Thank You
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