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<font size="2"><font size="3">Dear user,
<br />I want to plot DOS of Omega phase (hexagonal structure) of Ti with wien2k and use XCrysDen interface to display structure.
<br />I built the StructGen with experimental data as:
<br />
<br />Ti
<br />H LATTICE,NONEQUIV.ATOMS: 1191_P6/mmm
<br />MODE OF CALC=RELA unit=ang
<br /> 9.020160 9.020160 5.491300 90.000000 90.000000120.000000
<br />ATOM -1: X=0.33333333 Y=0.66666667 Z=0.50000000
<br /> MULT= 2 ISPLIT= 4
<br />ATOM -1:X= 0.66666667 Y=0.33333333 Z=0.50000000
<br />Ti NPT= 781 R0=0.00010000 RMT= 2.2600 Z: 22.0
<br />LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
<br /> 0.0000000 1.0000000 0.0000000
<br /> 0.0000000 0.0000000 1.0000000
<br /> 0 NUMBER OF SYMMETRY OPERATIONS
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<br />XCrysDen makes unit cell with 2 atoms but unit cell of hexagonal structure has 3 atoms,and when I select 3 for x , y and z line in "modify :number of units drawn" shape of structure isn&#39;t hexagonal.
<br />
<br />DOS that plots with this StructGen don&#39;t agree with other previous works.
<br />
<br />My feeling is that I can&#39;t recognize correct hexagonal structure to package.
<br />
<br />For your information: my version is wien2k_8.03 and 1.4.1 for XCrysDen . I am using the suse 11.0(x86_64)and intel fortran and mkl 11.0(package 11.0.069) for 64bit compiler.
<br />
<br />I will be thankful to have your answer.
<br /> Best Regards,
<br /> M. Jafari </font>
<br />
<br />-------------------------------------
<br />K. N. Toosi University of Technology
<br />Departement of physics
<br />fax:+98 21 22853650
<br />Tel:+98 21 22857080
<br />jafari@kntu.ac.ir
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