Dear Wien2k users,
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). I followed every step and all parameters as given in the UG in creating the structure, initialization, scf run and the tasks thereafter. While doing the same, I noticed the following: 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!!? 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. Further, I obtained the fermi energy at 0.74298 Ry and the total energy as -1783.9566 Ry. I am confused over the reproducability of the TiC bandstructure here. What can be possibly wrong? I have attached a picture of the bands here as a jpg file here. 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. regards, Ms. Ushma Ahuja Faculty of Engineering Mohan Lal Sukhadia University Udaipur, India
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