<div>Dear Wien2k users and developers,</div>
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<div>Recently I'm trying to calculate Bismuth, using the data got from American Mineralogist Crystal Structure database, however, I'm not sure about the structrue generated by wien2k, and what's more, based on that structure generated, calculation failed even at the initialization step. Could you please help me with that? Thanks a lot!!!
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<div>Below is the data from American Mineralogist Crystal Structure database</div>
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<div>Bismuth</div>
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<div>Schiferl D, Barrett CS </div>
<div>Journal of Applied Crystallography 2 (1969) 30-36</div>
<div>The crystal structure of arsenic at 4.2, 78 and 299 K</div>
<div>Sample: T = 4.2 K</div>
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<div>4.5330 4.5330 11.797 90 90 120 R3m</div>
<div>atom x y z</div>
<div>Bi 0 0 .23407</div>
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<div>Then based on this data, I start a session with 1 inequivalent atom, space group R3m, </div>
<div>lattice parameters:</div>
<div>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</div>
<div>x=0, y=0, z=0.23407.</div>
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<div>However after I saved the structure, I got this structrue file:</div>
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<div>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>......</div>
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<div>I'm not quite sure, but I think the coordinates for atom 1,2,3 might be:</div>
<div>(0,0,0.23407), (2/3,1/3,1/3+0.23407),(1/3,2/3,2/3+0.23407) due to space group symmetry which is different from that one in the structure file. So why is the difference? Thanks a lot!</div>
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<div>Though I don't understand the structure file, I still proceeded to initialization. At the first step it seemed to be ok, however, when it reached "x lstart", there is warning about core electron leakage. So I go back to increase RMT, however, after that, NN error showed up during initialization... then I tried to keep RMT but to reduce separation energy, it failed when this energy is set to be less than -10 Ry...
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<div>That's the problem I met. Could you please help me with that? Thanks a lot!</div>
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<div>The system I'm using is </div>
<div>Ifort, mkl 9.0, bash shell, wien2k_07</div>
<div><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> </div>