<DIV><FONT size=3>Dear wien2k master:</FONT></DIV>
<DIV><FONT size=3> I have 2 problems about convergence check, please see below: </FONT></DIV>
<DIV><FONT size=3> (1) If there is crystal structure, we don't know its equilibrium lattice constant, <STRONG><FONT color=#ff0000>I am wondering which quantity should be determined first, such as: </FONT><FONT color=#0000ff>equilibrium lattice constant, RKM, kpoints</FONT> ? </STRONG></FONT></DIV>
<DIV><FONT size=3>my understanding:</FONT></DIV>
<DIV><FONT size=3>===================</FONT></DIV>
<DIV><FONT size=3>(1)use all the default value and a reasonable kmesh to determin the equilibrium lattice constant first, then test kpoints in this equilibrium lattice constant to get sufficient kpoints, and last use the tested kpoints and this equilibrium lattice constant to test RKM, to find a good RKM. Then to get the physical or mechanical properties.</FONT></DIV>
<DIV><FONT size=3>(2)use the experimental lattice constant first, test kpoints and then test RKM. Last, use the tested kpoints and RKM to optimize this structure to determin the theoritical equilibrium lattice constant. then to get the physical or mechanical properties.</FONT></DIV>
<DIV><FONT size=3>===================</FONT></DIV>
<DIV><FONT size=3><STRONG>Correct me if i am wrong? or show me the sequence of how to do these convergence check ? Thanks.</STRONG></FONT></DIV>
<DIV> </DIV>
<DIV><FONT size=3> (2)<FONT color=#ff0000><STRONG><FONT color=#0000ff>Besides the RKM, kpoints</FONT>, are there some other parameters which are very important or very sensitive to the system during the process of total energy convergence check, <FONT color=#cc00cc>especially for magnetic system</FONT> ?</STRONG></FONT></FONT></DIV>
<DIV><STRONG><FONT color=#ff0000 size=3></FONT></STRONG> </DIV>
<DIV><FONT color=#ff0000 size=3><STRONG> </STRONG><FONT color=#000000> Thanks in advance:)</FONT></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>