Dear Wien users,
I am facing myself with the following problem. I want to calculate the band
structure for the compound VO(C6H5COO)2 which crystallizes in a monoclinic
system, space group No. 5, lattice type CXY. Now, the problem is in a rather
high number of independent atoms 20, and the fact is the lattice type CXY is
not supported with Wien 2k, according to the manual, page 39. So, when I
convert my cif file to struct file, and then run initial programms like space
group, it is then changed to another monoclinic system, bt this time gamma is
152 deg, instead of 90. Then, when I run scf all the time it is written gamma
not equal 90. Could someone suggest me how to proceed with such space group and
lattice type, how to treat the case from the beginning?
Many thx,
Igor
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