If I were you, I would do the following.<br>First, find out alpha, beta, gamma according to your lattice vectors by using cos(alpha)=(b vector dot product c vector) divided by {( modulus of b vector) times (modulus of c vector)}. <br>
In wien2k, choose P1 symmetry. Input a,b,c and alpha,beta, gamma and atomic positions. If your atomic positions are given in Cartesian coordinate, you might also need to rewrite them in terms of lattice vectors.<br>Then, run init_lapw.<br>
In x nn and symmetry, WIEN2k will help you find equivalent positions and symmetry which can save your computation time. <br><br>Yundi <br><br><br><br><br><div class="gmail_quote">2011/9/8 Ghosh SUDDHASATTWA <span dir="ltr"><<a href="mailto:ssghosh@igcar.gov.in">ssghosh@igcar.gov.in</a>></span><br>
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<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Dear Wien2k users, <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">I have generated a structure of a
random alloy of Co-Fe of a fixed composition. I want to input the structure of
this alloy in Wien2k with the same lattice vectors and the atomic positions given
below <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Can in any way we can do it in
Wien2k? <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">It is suggested that VASP can do it
but I want to make sure how it could be possible in Wien2k. <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Lattice parameters <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">4.530000 0.000000 0.000000<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">0.000000 4.530000 0.000000<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">0.000000 0.000000 4.530000<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.000000 0.000000 1.000000 lattice
vector<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.000000 1.000000 -1.000000 lattice
vector<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.000000 -2.000000 -1.000000
lattice vector <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Atomic positions <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.500000 0.500000 -0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-2.000000 -1.000000 -1.000000 Fe<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.500000 -0.500000 -0.500000 Fe<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.000000 0.000000 0.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.500000 -1.500000 -0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-2.000000 0.000000 -1.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-2.500000 -0.500000 -0.500000 Fe<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-2.000000 0.000000 0.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-2.500000 -1.500000 -0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-2.000000 -1.000000 0.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-1.500000 -0.500000 0.500000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">-3.000000 -1.000000 -1.000000 Co<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Any suggestions would be very helpful.<u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Regards <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;">Suddhasattwa <u></u><u></u></span></font></p>
<p class="MsoNormal" style=""><font face="Arial" size="2"><span style="font-size: 10pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
<p class="MsoNormal"><font face="Arial" size="2"><span style="font-size: 11pt; font-family: Arial;"><u></u> <u></u></span></font></p>
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