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

[Daniel Menendez]

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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