As the error tells you, beta should be 90 not 116.641
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2010-January/012393.html].
Maybe you have put values for the wrong setting. In Wien2k, you have to
input the values for the B112/m setting
[http://zeus.theochem.tuwien.ac.at/pipermail/wien/2013-September/019819.html].
On 11/7/2013 4:00 AM, kalsoom Khan wrote:
Dear All
i possess some problem in making the structure file for the monoclinic
symetry for the space group 12. I put the correct valves but i get this
error: beta = 116.641000 and not equal 90. Exiting now.
diff: Hg3S2Bi2Cl6.outputsgroup: No such file or directory
diff: Hg3S2Bi2Cl6.outputsgroup1: No such file or directory
error: beta = 116.641000 and not equal 90. Exiting now.
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/azam1/WIEN2k111-lopw/sgroup -wi
Hg3S2Bi2Cl6.struct -wo Hg3S2Bi2Cl6.struct_sgroup -set-TOL=0.1 failed
so what should i do, please help me.
with regards
Kalsoom
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