triclinic box

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1

Dear Experts

I tried to create a triclinic box using

-14.1615 14.1615 xhi xlo
-12.09315 12.09315 yhi ylo
-12.168 12.168 zhi zlo
0.000000001206 0 0 xy xz yz

but when executed it returns me an error

Unknown identifier in data file: -14.1615 14.1615 xhi xlo

Am I defying the tilt incorrectly

thanx

Milinda Samaraweera
Computational materials chemistry and Computer programming
University of Connecticut
Department of Chemistry
55 N Eagleville road
unit 3060
Storrs CT
USA

2

Dear Experts

I tried to create a triclinic box using

-14.1615 14.1615 xhi xlo
-12.09315 12.09315 yhi ylo
-12.168 12.168 zhi zlo
0.000000001206 0 0 xy xz yz

but when executed it returns me an error

Unknown identifier in data file: -14.1615 14.1615 xhi xlo

Am I defying the tilt incorrectly

yes.

3

“xlo, ylo, zlo” comes before “xhi, yhi, and zhi”.