<DIV><FONT size=3>Dear wien2k master:</FONT></DIV>
<DIV><FONT size=3> I am running wien2k09.2 on Suse linux OS, with ifort 11 and mkl 10, inter mpi. </FONT></DIV>
<DIV><FONT size=3> Here, there are 3 problem confusing me:</FONT></DIV>
<DIV><FONT size=3> <FONT color=#0000ff><STRONG>(1)</STRONG></FONT>I wanna calculate the bulk modulus of Diamond. Diamond have cubic sysmetry, and there are 8 atoms in unit cell, 2 atoms in primitive cell. My question is: I wanna calculate the unit cell with 8 atoms, I don't wanna calculate the primitive cell with 2 atoms, because "x sgroup" will automatically change to primitive cell with 2 atoms if I set up a unit cell with 8 atoms, so<STRONG> <FONT color=#ff0000>how can I calculate the unit cell with 8 atoms ?</FONT></STRONG></FONT></DIV>
<DIV><STRONG><FONT color=#ff0000 size=3></FONT></STRONG> </DIV>
<DIV><FONT color=#ff0000 size=3> <FONT color=#0000ff><STRONG>(2)</STRONG></FONT><FONT color=#000000>I wanna calculate the elastic constant such as C11 of Diamond, so I wanna deform the unit cell with 8 atoms in x axes, for instance: lattice constant is a=b=c=3.56 Ang, I wanna calculate the unit cell with 8 atoms when a=3.54, a=3.55, a=3.56, a=3.57, a=3.58 (b=c=3.56 all the time). When I calculate a=3.54, the sgroup will find a new spacegroup "141 (I 41/a m d) [origin choice 2]", and "x sgroup" find:</FONT></FONT></DIV>
<DIV><FONT color=#ff0000 size=3><FONT color=#000000>===================================== </FONT></FONT></DIV>
<DIV><FONT color=#ff0000 size=3><FONT color=#000000>Bravais lattice: Tetragonal body centred </FONT></FONT></DIV>
<DIV><FONT color=#ff0000 size=3><FONT color=#000000> a b c<BR> 4.73936977 4.73936977 6.72248100<BR> alpha beta gamma<BR> 90.00000000 90.00000000 90.00000000</FONT></FONT></DIV>
<DIV><FONT color=#ff0000 size=3><FONT color=#000000>=====================================<BR>I think this result is too ridiculus, far away from my requirment. If I don't accept the "x sgroup" result, there are errors when "x symetry" ends.<STRONG> <FONT color=#ff0000>So what shoud I do when I wanna deform Diamond along x axes ?</FONT></STRONG></FONT></FONT></DIV>
<DIV><FONT color=#ff0000 size=3><FONT color=#000000><STRONG><FONT color=#ff0000></FONT></STRONG> </DIV></FONT></FONT>
<DIV><FONT size=3> <STRONG><FONT color=#0000ff>(3)</FONT></STRONG>I used to use vasp to calculate bulk modulus of Diamond, when I use Murnaghan fit formula or Mosrse fit formula to get the bulk modulus, the energy unit is eV and lattice constant is Angstron. Here my questions is: <FONT color=#ff0000><STRONG>wien2k's energy unit is Ry and lattice constant unit is Bohr, so do I need to convert Ry to eV and Angstron to Bohr when I use Murnaghan fit and Morse fit ?</STRONG> </FONT></FONT></DIV>
<DIV><FONT size=3></FONT> </DIV>
<DIV><FONT color=#000000 size=3> I am looking forward to your reply, any help will be appreicated:)</FONT></DIV>
<DIV><FONT color=#000000 size=3></FONT> </DIV>
<DIV><FONT color=#000000 size=3>Yours sincerely:</FONT></DIV>
<DIV><FONT color=#000000 size=3>Hui</FONT></DIV> <br><!-- urlfiles --><br><br><!-- footer --><br>