I have used rev-vdW-DF2 as nlvdw Exc On Tue, 7 May 2024 at 17:57, shamik chakrabarti <shamik15041...@gmail.com> wrote:
> Dear Wien2k users, > > I am trying to simulate LiNiO2. I have achieved > volume optimization & c/a optimization so far, however not able to achieve > the coordinate convergence by using, > runsp_lapw -orb -fc 1.0 -ec 0.0001 -cc 0.0001 -min. I can list the > possible causes of non convergence as below; > (1) Structure is wrong: I think the structure is correct as both the unit > cell structure used earlier and > experimental XRD matches well as can be seen by using Vesta. > (2) Wrong Exc or GGA+U: I have used GGA+U with U=2.45 eV for Ni+3 using > the reported value of U in earlier calculations. As it is a layered > structure, I have also tried, > runsp_lapw -orb -nlvdw -fc 1.0 -ec 0.0001 -cc 0.0001 -min, however both > GGA+U & nlvdw+GGA+U failed to converge. > (3) No. of K-points: I have used 280 k-points per unit cell contains 4 > atoms/unit cell. > > The calculations are still running & reached upto 100 iterations without > any sign of convergence. I have tried to converge before adding -min to the > script by using runsp_lapw -orb -ec 0.0001 -cc 0.0001 for 400 iterations. > However the simulation do not converge. I am sending the struct file for > your concern. > > Looking forward to listen from you. > > with regards, > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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