[Wien] monoclinic C

[Holger Kleinke]

Good morning,

  I have a question regarding the bug in monoclinic C. Is the problem below 
coming from that known bug, and is there a smart way around it?

  I am dealing with space group C2/m, and can run the calculation just fine 
in P2/m. However, then I have too many bands of course, as the primitive 
volume is doubled. Hence only the DOS is correct, not the spaghetti diagram.

Running x sgroup results in C2/m, unique axis c. First problem shows up in 
xsymmetry (-3 not found).
The 3-fold axis bothers me of course, considering the monoclinic system. In 
the outputs file I found:

Cu1        operation #  1     1
Cu1        operation #  2     -1
Cu1        operation #  5     2 || z
   pointgroup is 3 (neg. iatnr!!)
   axes should be: 3 || z

  x dstart results in this message:

Commandline: x dstart
Program input is: ""

PGFIO-F-217/formatted read/unit=15/attempt to read past end of file. File 
name = nacuteo-i.in2    formatted, sequential access   record = 5 In source 
file dstart.f, at line number 148