[Wien] C2/m (#SG 12) space group structure

[Gavin Abo]

I think your struct file will be okay if you select for the lattice in 
StructGen spacegroup 12_B2/m instead of CXZ, and of course, use setrmt 
again after changing to 12_B2/m.

Sure, you should be able to specify 'all' the atomic positions in the 
general CXZ lattice to get the same structure.  However, it should be 
much easier to specify just the inequivalent positions in the 12_B2/m 
spacegroup and let StructGen generate the equivalent positions for you.

On 4/8/2015 11:01 AM, Daniel Menendez wrote:
> Hi,
>
> I have a problem setting a monoclinic structure.
>
> I am following the user's guide instructions,
> so I've transformed the structure (attached as a CIF file) to 
> B-centered using SETSTRU:
>
> Initial Setting: C12/m1 (12)
> 12
> 21.205 12.530 3.859 90 93.30 90
> 13
> S   1   8j  0.930870    0.881900    0.155420
> S   2   4i  0.758850    0.000000    0.576840
> N   3   8j  0.699840    0.821580    0.950210
> C   4   4i  0.970680    0.000000    0.067430
> C   5   8j  0.864350    0.946210    0.297000
> C   6   8j  0.806560    0.891660    0.413140
> C   7   8j  0.526830    0.901750    0.410820
> C   8   4i  0.556000    0.000000    0.314410
> C   9   4i  0.610570    0.000000    0.126780
> C   10  8j  0.639100    0.902980    0.029960
> H   11  8j  0.733470    0.849560    0.195300
> H   12  8j  0.816030    0.833640    0.618280
> H   13  8j  0.548710    0.827810    0.342280
>
> Final structure
>
> Final Setting: B112/m (12)
> 12 #B112/m
> 21.2050 21.3336 12.5300 90.00 90.00 169.60
> 13
> S   1   -   0.775450    -0.155420   0.881900
> S   2   -   0.182010    -0.576840   0.000000
> N   3   -   -0.250370   -0.950210   0.821580
> C   4   -   0.903250    -0.067430   0.000000
> C   5   -   0.567350    -0.297000   0.946210
> C   6   -   0.393420    -0.413140   0.891660
> C   7   -   0.116010    -0.410820   0.901750
> C   8   -   0.241590    -0.314410   0.000000
> C   9   -   0.483790    -0.126780   0.000000
> C   10  -   0.609140    -0.029960   0.902980
> H   11  -   0.538170    -0.195300   0.849560
> H   12  -   0.197750    -0.618280   0.833640
> H   13  -   0.206430    -0.342280   0.827810
>
> The proper case.struct is attached.
>
> Structure detection fails, either if I initialize with the "individual 
> mode" ("view outputsgroup"):
>
>     warning: !!! Bravais lattice has changed.
>     sgroup found: 1 (P 1) Note that shift vector for this space group 
> is defined
> , or if I run in "fast mode" (STDOUT):
>
>     Number and name of space group: 1 (P 1)
>     warning: !!! Bravais lattice has changed.
>     <b>next is symmetry </b>
>     >   symmetry    (16:16:17)  gamma not equal 90
>      alpha(3) .gt. 91.0; reset to 90.1
>     0.003u 0.002s 0:00.04 0.0%  0+0k 2104+72io 9pf+0w
>
> This seems to contradict the user's guide:
>
> "For centered monoclinic lattices only the CXZ setting
> is supported and the *monoclinic angle must be gamma*"(pg. 39).
>
> I've also tried with B2/m11, with the following error:
>
>     <b>next is sgroup </b>
>     >   sgroup  (16:08:43) error: alpha = 93.300000  and not equal 90. 
> Exiting now.
>     error: alpha = 93.300000  and not equal 90. Exiting now.
>     error: alpha = 93.300000  and not equal 90. Exiting now.
>     0.000u 0.001s 0:00.00 0.0%  0+0k 0+8io 0pf+0w
>     error: command   /home/daniel/wien2k/14.2/sgroup -wi 
> btdmttf_tcnq.struct -wo btdmttf_tcnq.struct_sgroup  -set-TOL=0.00001   
> failed
>     <b>n stop error n </b>
>
> -------------------------------------
> Details
> ------------------------------------
> I am running wien2k version 14.2 on a machine of type cluster with 
> Fedora 20 operating system, ifort (IFORT) 14.0.1 20131008 fortran 
> compiler, and default math libraries.
> The purpose of my calculations is to get a good density to perform QTAIM.
>
> I am using w2web with the default values and 80 k-points in full BZ.
> -----------------------------------------------------------------------------------------------------------------
>
>
> Thank you in advance,
>
>                  Daniel
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