<div>Thanks for your instructions!</div>
<div> </div>
<div>However, I did have specified the space group to be R3m. Actually what I have done is to use hex2rhomb to give this transformation (0,0,0.23407)-->(0.23407,0.23407,0.23407), once I get this internal parameters, I go back to w2web and use STRUCTGEN to make the structure file, and I specified the space group to be 160_R3m, however I just get one atom, and the successive initializations failed...
</div>
<div> </div>
<div>Then I try to download the CIF file from American Mineralogist Crystal Structure database, then use cif2struct to generate the file. Then I go back to w2web and take a look at the structure file, the internal parameters are:
</div>
<div> </div>
<div>ATOM -1: X=0.00000000 Y=0.00000000 Z=0.23407000<br> MULT= 3 ISPLIT=15<br> -1: X=0.66666667 Y=0.33333333 Z=0.56740333<br> -1: X=0.33333333 Y=0.66666667 Z=0.90073667<br> </div>
<div>they looked good. However, once I pressed "edit struct file" then "save structure" without any change, I found the structure file has been modified, again, to be:</div>
<div> </div>
<div>ATOM -1: X=0.99999999 Y=0.00000000 Z=0.23407000<br> MULT= 3 ISPLIT= 5<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> </div>
<div>And I run init_lapw, it still failed... I don't really know why.</div>
<div> </div>
<div>So later I tried just use the structure file generated by cif2struct and run init_lapw, but when it gets to sgroup, it told me that the space group found was R-3m instead of R3m (while R3m is the specified one in that cif file). I accepted that and afterwards there is core electron leakage when setting separation energy to be -6Ry, then I changed it to -10Ry. Seemed it worked. And SCF seemed to be working. Then I proceeded to generate the band structure plotting, and compare it with literature... but it seems to have not much similarity...
</div>
<div> </div>
<div>Could you please help me with that? I really don't know what's wrong with my setup... could you please tell me how to do that? Thank you very very much!!!!</div>
<div> </div>
<div>Sincerely yours,</div>
<div> </div>
<div>Bo Qiu</div>
<div> </div>
<div><br> </div>
<div><span class="gmail_quote">On 10/25/07, <b class="gmail_sendername">Peter Blaha</b> <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">But you still need to specify the space group.<br>Only by knowing the spacegroup, STRUCTGEN can put the second position
<br>into your struct file.<br><br>Bo Qiu schrieb:<br>> Thank you very much for your reply!!! It really helps me a lot!<br>><br>> However, I still have some problem with that...<br>><br>> Due to your instructions, I use hex2rhomb to convert the coordinates:
<br>> (0,0,0.23407)-->(0.23407,0.23407,0.23407)<br>><br>> Then I modified the input:<br>><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=0.23407, y=0.23407, z=0.23407.<br>><br>> After I "save and clean up", I only got one atom... and when I continued<br>> with initialization, when it reached the step "sgroup", it reported
<br>> inconsistency between the space group found and the struct file... and<br>> more errors to come...<br>><br>> Could you please tell me what is still wrong in my setup? Thanks a lot!<br>><br>> Best Wishes,
<br>><br>> Sincerely yours,<br>> Bo Qiu<br>><br>><br>><br>> On 10/24/07, *Rocquefelte* <<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">Xavier.Rocquefelte@cnrs-imn.fr</a><br>> <mailto:<a href="mailto:Xavier.Rocquefelte@cnrs-imn.fr">
Xavier.Rocquefelte@cnrs-imn.fr</a>>> wrote:<br>><br>> 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<br>> lot!!!<br>> ><br>> > Below is the data from American Mineralogist Crystal Structure
<br>> 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<br>> 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<br>> 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,<br>> when it<br>> > reached "x lstart", there is warning about core electron leakage.
<br>> 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?<br>> 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>> >
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</a><br>><br>><br>><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><br>>
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</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>