On Wed, Mar 30, 2022 at 11:51 PM Luiz Gustavo Davanse da Silveira <lgsilve...@fisica.ufpr.br> wrote: > > Dear Hongyi Zhao, > > Thanks for your replys. I am answering them all at once. I tried projwfc.x > but got only orbital projections. I took a look at the inout documentation > and couldn't find an apropriate variable to compute spin projections. > Perhaps I am missing something but I can't realize what it would be. > > I also tried pyprocar but it doesn't support QE non-colinear calculations > right now.
Then, the only feasible pathway may be to do the job manually according to the description on PROCAR file specification shown on vasp wiki [1]: ``` For LNONCOLLINEAR=.TRUE. three additional projections for each ion are printed and the output is similar to ion s py pz px dxy dyz dz2 dxz x2-y2 tot 1 0.144 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.145 2 0.291 0.000 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.298 3 0.291 0.000 0.006 0.000 0.000 0.000 0.000 0.000 0.000 0.298 tot 0.727 0.000 0.013 0.000 0.000 0.000 0.000 0.000 0.000 0.740 1 -0.011 -0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.011 2 -0.023 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.023 3 -0.023 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.023 tot -0.057 -0.000 -0.001 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.058 1 -0.142 -0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.142 2 -0.286 0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.293 3 -0.286 0.000 -0.006 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.293 tot -0.715 0.000 -0.012 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.727 1 -0.024 -0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.024 2 -0.048 0.000 -0.001 0.000 0.000 0.000 -0.000 0.000 0.000 -0.049 3 -0.048 0.000 -0.001 0.000 0.000 0.000 -0.000 0.000 0.000 -0.049 tot -0.119 0.000 -0.002 0.000 0.000 0.000 -0.000 0.000 0.000 -0.121 Here the entries correspond to the projected magnetizations 1 / 2 \sum_{\mu, \nu=1}^{2} \sigma_{\mu \nu}^{j}\left\langle\chi_{n \mathbf{k}}^{\mu} \mid Y_{l m}^{\alpha}\right\rangle\left\langle Y_{l m}^{\alpha} \mid \chi_{n \mathbf{k}}^{\nu}\right\rangle and are calculated for the spinor of the spinor \left|\Psi_{n \mathbf{k}}\right\rangle=\left(\begin{array}{c}\chi_{n \mathbf{k}}^{\uparrow} \\ \chi_{n \mathbf{k}}^{\downarrow}\end{array}\right) and the Pauli matrices: \sigma^{x}=\left(\begin{array}{cc}0 & 1 \\ 1 & 0\end{array}\right), \quad \sigma^{y}=\left(\begin{array}{cc}0 & -i \\ i & 0\end{array}\right), \quad \sigma^{z}=\left(\begin{array}{cc}1 & 0 \\ 0 & -1\end{array}\right) The first set is the total (absolute) magnetization, while the remaining three sets of entries correspond to the three directions j = 1 , 2 , 3. ``` [1] https://www.vasp.at/wiki/index.php/PROCAR Yours, Hongyi _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users