<div>Thank you very much for your reply!!! It really helps me a lot!</div>
<div> </div>
<div>However, I still have some problem with that...</div>
<div> </div>
<div>Due to your instructions, I use hex2rhomb to convert the coordinates:</div>
<div>(0,0,0.23407)-->(0.23407,0.23407,0.23407)</div>
<div> </div>
<div>Then I modified the input:</div>
<div> </div>
<div>lattice parameters:<br>a=b=4.5330 A, c=11.797 A, alpha=belta=90 degree, gamma=120 degree.</div>
<div>Atom 1: Bi , Z=83, RMT=0.99<br>x=0.23407, y=0.23407, z=0.23407.</div>
<div> </div>
<div>After I "save and clean up", I only got one atom... and when I continued with initialization, when it reached the step "sgroup", it reported inconsistency between the space group found and the struct file... and more errors to come...
</div>
<div> </div>
<div>Could you please tell me what is still wrong in my setup? Thanks a lot!</div>
<div> </div>
<div>Best Wishes,</div>
<div> </div>
<div>Sincerely yours,</div>
<div>Bo Qiu</div>
<div><br><br> </div>
<div><span class="gmail_quote">On 10/24/07, <b class="gmail_sendername">Rocquefelte</b> <<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Dear Bo Qiu,<br><br>In the particular case of rhombohedral structures the initialization of<br>the Wien2k calculation should be done by specifying the hexagonal
<br>lattice parameters and the rhombohedral coordinates in the structure<br>file. An auxiliary program can be used to convert your coordinates from<br>hexagonal to rhombohedral (hex2rhomb). You will find more details about
<br>this question in the userguide (p. 40).<br><br>Have a nice day<br><br>Regards<br><br>Xavier<br><br><br>Bo Qiu a écrit :<br>> Dear Wien2k users and developers,<br>><br>> Recently I'm trying to calculate Bismuth, using the data got from
<br>> American Mineralogist Crystal Structure database, however, I'm not<br>> sure about the structrue generated by wien2k, and what's more, based<br>> on that structure generated, calculation failed even at the
<br>> initialization step. Could you please help me with that? Thanks a lot!!!<br>><br>> Below is the data from American Mineralogist Crystal Structure database<br>> ===============================================
<br>> Bismuth<br>><br>> Schiferl D, Barrett CS<br>> Journal of Applied Crystallography 2 (1969) 30-36<br>> The crystal structure of arsenic at 4.2, 78 and 299 K<br>> Sample: T = 4.2 K<br>><br>> 4.5330
4.5330 11.797 90 90 120 R3m<br>> atom x y z<br>> Bi 0 0 .23407<br>> ==============================================<br>><br>> Then based on this data, I start a session with 1 inequivalent atom,<br>> space group R3m,
<br>> lattice parameters:<br>> a=b=4.5330 A, c=11.797 A, alpha=belta=90 degree, gamma=120 degree.<br>> Atom 1: Bi , Z=83, RMT=0.99<br>> x=0, y=0, z=0.23407.<br>><br>> However after I saved the structure, I got this structrue file:
<br>><br>> ==================================================<br>> bi<br>> R LATTICE,NONEQUIV.ATOMS: 1160_R3m<br>> MODE OF CALC=RELA unit=ang<br>> 8.566510 8.566510 22.293108 90.000000 90.000000120.000000
<br>> ATOM -1: X=0.99999999 Y=0.00000000 Z=0.23407000<br>> MULT= 3 ISPLIT= 8<br>> ATOM -1:X= 0.00000000 Y=0.23407000 Z=0.99999999<br>> ATOM -1:X= 0.23407000 Y=0.99999999 Z=0.00000000<br>> Bi NPT= 781 R0=
0.00000500 RMT= 1.1000 Z: 83.0<br>> LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000<br>> 0.0000000 0.0000000 1.0000000<br>> 1.0000000 0.0000000 0.0000000<br>> 6 NUMBER OF SYMMETRY OPERATIONS
<br>> ......<br>><br>> ==================================================<br>> I'm not quite sure, but I think the coordinates for atom 1,2,3 might be:<br>> (0,0,0.23407), (2/3,1/3,1/3+0.23407),(1/3,2/3,2/3+0.23407) due to
<br>> space group symmetry which is different from that one in the structure<br>> file. So why is the difference? Thanks a lot!<br>><br>> Though I don't understand the structure file, I still proceeded to<br>
> initialization. At the first step it seemed to be ok, however, when it<br>> reached "x lstart", there is warning about core electron leakage. So I<br>> go back to increase RMT, however, after that, NN error showed up
<br>> during initialization... then I tried to keep RMT but to reduce<br>> separation energy, it failed when this energy is set to be less than<br>> -10 Ry...<br>><br>> That's the problem I met. Could you please help me with that? Thanks a
<br>> lot!<br>><br>> The system I'm using is<br>> Ifort, mkl 9.0, bash shell, wien2k_07<br>><br>> --<br>> Thanks and Best Wishes.<br>><br>> Sincerely yours,<br>> Bo Qiu<br>> <a href="http://web.ics.purdue.edu/~qiub/">
http://web.ics.purdue.edu/~qiub/</a> <<a href="http://web.ics.purdue.edu/%7Eqiub/">http://web.ics.purdue.edu/%7Eqiub/</a>><br>> ------------------------------------------------------------------------<br>><br>
> _______________________________________________<br>> Wien mailing list<br>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>><br><br>_______________________________________________<br>Wien mailing list<br><a href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at
</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br></blockquote></div><br><br clear="all"><br>-- <br>Thanks and Best Wishes.<br><br>Sincerely yours,
<br>Bo Qiu<br><a href="http://web.ics.purdue.edu/~qiub/">http://web.ics.purdue.edu/~qiub/</a>