<div dir="ltr"><div><div><br clear="all"></div>Dear wien2k users, <br></div><div> I am using wien2k version 07.3 (Release 13/8/2007). I am facing a problem in initial structure generation for a crystal with hexagonal unit cell (space group:P6_3/mmc). I used w2web to generate the structure with space group P6_3/mmc (194) with lattice parameters of hexagonal cell a=b and c and gamma=120 deg. The coordinates of atoms were also given for hexagonal cell. <br>
<br></div><div> But after generating the case.struct few of the equivalent positions are same and as a result I am getting more no. of equivalent atoms corresponding to an ineqivalent position than original no. of eqivalent atoms (as can be seen from wyckoff positions)<br>
<br></div><div>When I ran init_lapw I found the following error:<br><br>> sgroup (17:17:30) Error: duplicated atoms found! Atoms #3 and #9 coincide.<br>diff: case.outputsgroup: No such file or directory<br>Error: duplicated atoms found! Atoms #3 and #9 coincide.<br>
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w<br>error: command /opt/WIEN_NEW/sgroup -wi case.struct -wo case.struct_sgroup -set-TOL=0.00001 failed<br><br></div><div>Could any one please tell me about what is the reason behind it. I searched previuos wien2k mails regarding such problems with heaxagonal cell but I could not find such problem. From rhombohedral cell it is mentioned that lattice parameters should be given in hexagonal units. But is there any such restrictions over hexagonal unit cell.<br>
<br></div><div>Please tell me if there is any solution of this problem.<br><br><br></div><div>Thanks in advance.<br><br></div><div>Santu Baidya<br></div><div>SRF<br></div><div>SNBNCBS<br>kolkata-700098<br></div><br><div>
<div>-- <br><b>"The happiest people do not always have the best of
all,</b>
<b> they simply appreciate what they find on
their way!!!" SANTU<br></b>
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