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<DIV><FONT face=Arial size=2>Dear Wien users,</FONT></DIV>
<DIV><FONT face=Arial size=2>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?</FONT></DIV>
<DIV><FONT face=Arial size=2>Many thx,</FONT></DIV>
<DIV><FONT face=Arial size=2>Igor</FONT></DIV>
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