Hi All,<div><br></div><div>When I tried to do GGA/GGA+U computation on Ni3V2O8, the occupation number of Ni looks a little weird. In this compound, d orbitals of Ni split into t2g (dxy, dxz,dyz) and eg (dx^2-y^2, dz^2) because of NiO6 octahedral coordination. So the down spin will occupy t2g states. But both GGA and GGA+U results show the occupation of dxz, dyz and dx^2-y^2. I tried to write occupation matrix using starting_ns_eigenvalue so that the occupation can be dxy, dxz and dyz, but the scf calculation can not reach convergence. Any suggestion is appreciated!</div>
<div><div> </div></div><div><br></div><div>GGA after the first iteration:</div>
<div><div> eigenvalues:</div><div> 0.059 0.066 0.075 0.146 0.161</div><div> eigenvectors:</div><div> 0.009 0.001 0.000 0.000 0.990</div><div> 0.000 0.000 0.997 0.003 0.000</div><div> 0.076 0.924 0.000 0.000 0.000</div>
<div> 0.916 0.075 0.000 0.000 0.009</div><div> 0.000 0.000 0.003 0.997 0.000</div><div> occupations:</div><div> 0.160 0.001 0.000 -0.010 0.000</div><div> 0.001 0.075 0.000 0.000 -0.004</div><div> 0.000 0.000 0.066 -0.002 0.001</div>
<div> -0.010 0.000 -0.002 0.060 0.000</div><div> 0.000 -0.004 0.001 0.000 0.146</div></div><div><br></div><div>GGA after scf convergence:</div><div><div> eigenvalues:</div><div> 0.336 0.364 0.987 0.988 0.991</div>
<div> eigenvectors:</div><div> 0.030 0.968 0.002 0.000 0.000</div><div> 0.001 0.000 0.026 0.822 0.151</div><div> 0.000 0.000 0.063 0.175 0.761</div><div> 0.000 0.001 0.909 0.002 0.088</div><div> 0.968 0.030 0.000 0.001 0.000</div>
<div> occupations:</div><div> 0.364 -0.003 -0.014 0.022 0.005</div><div> -0.003 0.988 -0.001 0.000 -0.024</div><div> -0.014 -0.001 0.990 0.001 0.001</div><div> 0.022 0.000 0.001 0.987 -0.001</div><div> 0.005 -0.024 0.001 -0.001 0.338</div>
</div><div> </div><div><br></div><div>GGA+U after the first iteration:</div><div><div> eigenvalues:</div><div> 0.071 0.079 0.095 0.157 0.172</div><div> eigenvectors:</div><div> 0.008 0.000 0.000 0.000 0.992</div>
<div> 0.024 0.363 0.607 0.006 0.000</div><div> 0.000 0.630 0.369 0.001 0.000</div><div> 0.967 0.006 0.018 0.000 0.008</div><div> 0.000 0.000 0.006 0.993 0.000</div><div> occupations:</div><div> 0.171 0.001 0.001 -0.009 0.000</div>
<div> 0.001 0.089 -0.008 -0.003 -0.005</div><div> 0.001 -0.008 0.085 0.001 0.002</div><div> -0.009 -0.003 0.001 0.072 0.000</div><div> 0.000 -0.005 0.002 0.000 0.157</div><div><br></div><div>GGA+U after scf convergence:</div>
<div><div> eigenvalues:</div><div> 0.265 0.306 0.995 0.996 0.996</div><div> eigenvectors:</div><div> 0.010 0.988 0.001 0.000 0.000</div><div> 0.001 0.000 0.003 0.919 0.077</div><div> 0.000 0.000 0.098 0.060 0.841</div>
<div> 0.000 0.001 0.897 0.020 0.082</div><div> 0.989 0.010 0.000 0.001 0.000</div><div> occupations:</div><div> 0.307 -0.002 -0.014 0.023 0.004</div><div> -0.002 0.995 0.000 0.000 -0.024</div><div> -0.014 0.000 0.996 0.001 0.000</div>
<div> 0.023 0.000 0.001 0.994 -0.001</div><div> 0.004 -0.024 0.000 -0.001 0.266</div></div><div><br></div><div><br></div>-- <br> Best Regards.<br> Peng <br>
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