<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt"><div><span><br></span></div><div><span style="font-size: 10pt;">Dear Wien2k users,</span><br></div><div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"><div style="font-family: 'times new roman', 'new york', times, serif; font-size: 12pt;"><div class="y_msg_container"><div id="yiv9650250933"><div style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255); font-family: arial, helvetica, sans-serif; font-size: 10pt;"><div><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">After installing Wien2k_12.1 in parallel mode, I tried to reproduce and match the TiC band structure as given in the User's Guide (UG).</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif;
background-color: transparent; font-style: normal;">I followed every step and all parameters as given in the UG in creating the structure, initialization, scf run and the tasks thereafter. </div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">While doing the same, I noticed the following:</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">1. SCF completed in 12 iterations (I used k-point parallel run for scf) while in the UG it is given as only 11 iterations!!?</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style:
normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">2. In the bandstructure, the maximum energy (peak like structure) of band at gamma-point near fermi energy level comes out to be quite less than 1 ev, while in the UG, this energy is shown as about 1 ev.</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">Further, <span style="background-color:transparent;">I obtained the fermi energy at 0.74298 Ry and the total energy as -1783.9566 Ry.</span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><span style="background-color:transparent;">I am confused over the reproducability of the TiC bandstructure here. What can be possibly
wrong?</span></div><div style="color:rgb(0, 0, 0);font-size:13px;font-family:arial, helvetica, sans-serif;background-color:transparent;font-style:normal;" class="yui_3_7_2_31_1370016705078_78"><span style="background-color:transparent;">I have attached a picture of the bands here as a jpg file here.</span></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">PS: I could not find the sample TiC files in the Wien2k_12.1 package so I had to do all the comparisons using the UG only. If possible, kindly forward the essential sample files like TiC.scf, TiC.outputt etc. so that I can match the results exactly.</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif;
background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">regards,</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">Ms. Ushma Ahuja</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">Faculty of Engineering</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">Mohan Lal Sukhadia University</div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica, sans-serif; background-color: transparent; font-style: normal;">Udaipur, India</div></div></div><br><br></div> </div> </div> </div></body></html>