Re: [QE-users] How to compute spin projections?
Dear Thomas, That's exactly what I need, thank you! Good luck with your manuscript! Best Regards, Luiz G. D. Silveira Associate Professor - UFPR - Brazil Em Qua, Março 30, 2022 1:01 pm, Thomas Brumme escreveu: > Dear Luiz, > > > > the correct tool you search is bands.x - if you look at the description > of it, you will find the key word > > lsigma(i), i=1,3 which does the job. Usually, bands.x is used for paths > along high symmetry lines in the BZ but you can also provide a full MP > grid if you want to plot the spin texture in the whole BZ. I actually did > this for a manuscript which is in the still-to-be-finalized stage since > ages... > > Kind regards > > > Thomas > > > > -- > Dr. rer. nat. Thomas Brumme > Theoretical chemistry > TU Dresden - KOE / 103 > Bergstr. 66c > 01069 Dresden > > > Tel: +49 (0)351 463 40844 > > > email: thomas.bru...@tu-dresden.de > > > > > Von: users im Auftrag von Luiz > Gustavo Davanse da Silveira via users > Gesendet: Mittwoch, 30. März 2022 18:07 > An: Lorenzo Paulatto > Cc: Quantum ESPRESSO users Forum > Betreff: Re: [QE-users] How to compute spin projections? > > > Dear Lorenzo Paulatto, > > > Thanks for your reply. Indeed it does. However I would like to have spin > projections in reciprocal space to plot spin-textures, for example. > > Best regards, > Luiz G. D. Silveira > Associate Professor - UFPR - Brazil > > > Em Qua, Março 30, 2022 3:56 am, Lorenzo Paulatto escreveu: > >> I think if you do a non-collinear spin calculation, QE prints the spin >> around each atom on screen., i.e. : >> === >> == >> = >> atom number 1 relative position : 0. 0. 0. charge : 9.813443 >> magnetization : -0.86 0.00 0.00 magnetization/charge: >> -0.09 0.00 0.00 >> polar coord.: r, theta, phi [deg] : 0.86 90.00 180.00 >> >> === >> == >> = >> >> >> >> -- >> Lorenzo Paulatto - Paris >> On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users >> wrote: >> >> >>> Dear QE users and developers, >>> >>> >>> >>> For non-linear calculations VASP print out on the PROCAR file three >>> othogonal spin projections at each k point of each band. Is there an >>> way to obtain the same information from calculations done in QE? >>> >>> Best regards, >>> Luiz G. D Silveira >>> Associate Professor - UFPR - Brazil >>> >>> >>> >>> ___ >>> 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<http://www.max-centre.eu>) >>> users mailing list users@lists.quantum-espresso.org >>> https://lists.quantum-espresso.org/mailman/listinfo/users >>> >>> >>> >> >> > > > ___ > 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<http://www.max-centre.eu>) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > > ___ 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
Re: [QE-users] How to compute spin projections?
On Wed, Mar 30, 2022 at 11:51 PM Luiz Gustavo Davanse da Silveira
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 pxdxydyzdz2dxz x2-y2tot
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
tot0.727 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
Re: [QE-users] How to compute spin projections?
Dear Luiz, the correct tool you search is bands.x - if you look at the description of it, you will find the key word lsigma(i), i=1,3 which does the job. Usually, bands.x is used for paths along high symmetry lines in the BZ but you can also provide a full MP grid if you want to plot the spin texture in the whole BZ. I actually did this for a manuscript which is in the still-to-be-finalized stage since ages... Kind regards Thomas -- Dr. rer. nat. Thomas Brumme Theoretical chemistry TU Dresden - KOE / 103 Bergstr. 66c 01069 Dresden Tel: +49 (0)351 463 40844 email: thomas.bru...@tu-dresden.de Von: users im Auftrag von Luiz Gustavo Davanse da Silveira via users Gesendet: Mittwoch, 30. März 2022 18:07 An: Lorenzo Paulatto Cc: Quantum ESPRESSO users Forum Betreff: Re: [QE-users] How to compute spin projections? Dear Lorenzo Paulatto, Thanks for your reply. Indeed it does. However I would like to have spin projections in reciprocal space to plot spin-textures, for example. Best regards, Luiz G. D. Silveira Associate Professor - UFPR - Brazil Em Qua, Março 30, 2022 3:56 am, Lorenzo Paulatto escreveu: > I think if you do a non-collinear spin calculation, QE prints the spin > around each atom on screen., i.e. : > = > = > atom number 1 relative position : 0. 0. 0. charge : 9.813443 > magnetization : -0.86 0.00 0.00 magnetization/charge: > -0.09 0.00 0.00 > polar coord.: r, theta, phi [deg] : 0.86 90.00 180.00 > > = > = > > > -- > Lorenzo Paulatto - Paris > On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users > wrote: > >> Dear QE users and developers, >> >> >> For non-linear calculations VASP print out on the PROCAR file three >> othogonal spin projections at each k point of each band. Is there an way >> to obtain the same information from calculations done in QE? >> >> Best regards, >> Luiz G. D Silveira >> Associate Professor - UFPR - Brazil >> >> >> ___ >> 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<http://www.max-centre.eu>) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users >> >> > > ___ 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<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users ___ 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
Re: [QE-users] How to compute spin projections?
Dear Lorenzo Paulatto, Thanks for your reply. Indeed it does. However I would like to have spin projections in reciprocal space to plot spin-textures, for example. Best regards, Luiz G. D. Silveira Associate Professor - UFPR - Brazil Em Qua, Março 30, 2022 3:56 am, Lorenzo Paulatto escreveu: > I think if you do a non-collinear spin calculation, QE prints the spin > around each atom on screen., i.e. : > = > = > atom number 1 relative position : 0. 0. 0. charge : 9.813443 > magnetization : -0.86 0.00 0.00 magnetization/charge: > -0.09 0.00 0.00 > polar coord.: r, theta, phi [deg] : 0.86 90.00 180.00 > > = > = > > > -- > Lorenzo Paulatto - Paris > On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users > wrote: > >> Dear QE users and developers, >> >> >> For non-linear calculations VASP print out on the PROCAR file three >> othogonal spin projections at each k point of each band. Is there an way >> to obtain the same information from calculations done in QE? >> >> Best regards, >> Luiz G. D Silveira >> Associate Professor - UFPR - Brazil >> >> >> ___ >> 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 >> >> > > ___ 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
Re: [QE-users] How to compute spin projections?
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. Best regards, Luiz G. D. Silveira Associate Professor - UFPR - Brazil Em Qua, Março 30, 2022 4:57 am, Hongyi Zhao escreveu: > On Wed, Mar 30, 2022 at 3:49 PM Hongyi Zhao > wrote: > >> >> On Wed, Mar 30, 2022 at 9:56 AM Luiz Gustavo Davanse da Silveira via >> users wrote: >>> >>> Dear QE users and developers, >>> >>> >>> For non-linear calculations VASP print out on the PROCAR file three >>> othogonal spin projections at each k point of each band. Is there an >>> way to obtain the same information from calculations done in QE? >> >> The pyprocar [1] python package is exactly designed for this type of >> work. See the following description on its official GitHub repository for >> more details: >> >> ``` >> PyProcar is a robust, open-source Python library used for pre- and >> post-processing of the electronic structure data coming from DFT >> calculations. PyProcar provides a set of functions that manage data >> obtained from the PROCAR format. Basically, the PROCAR format is a >> projection of the Kohn-Sham states over atomic orbitals. That projection >> is performed to every k-point in the considered mesh, every energy band >> and every atom. PyProcar is capable of performing a multitude of tasks >> including plotting plain and spin/atom/orbital projected band structures >> and Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding >> bands of a super cell, comparing band structures from multiple DFT >> calculations, plotting partial density of states and generating a k-path >> for a given crystal structure. >> >> Currently supports: >> >> >> VASP >> Elk >> Quantum Espresso >> Abinit >> Lobster >> ``` >> >> >> [1] https://github.com/romerogroup/pyprocar >> > > In particular, for documentation on spin projections, see here [1]. > > > [1] https://romerogroup.github.io/pyprocar/bands.html#spin-projection > > > Regards, > HZ > > ___ 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
Re: [QE-users] How to compute spin projections?
On Wed, Mar 30, 2022 at 3:49 PM Hongyi Zhao wrote: > > On Wed, Mar 30, 2022 at 9:56 AM Luiz Gustavo Davanse da Silveira via > users wrote: > > > > Dear QE users and developers, > > > > For non-linear calculations VASP print out on the PROCAR file three > > othogonal spin projections at each k point of each band. Is there an way > > to obtain the same information from calculations done in QE? > > The pyprocar [1] python package is exactly designed for this type of > work. See the following description on its official GitHub repository > for more details: > > ``` > PyProcar is a robust, open-source Python library used for pre- and > post-processing of the electronic structure data coming from DFT > calculations. PyProcar provides a set of functions that manage data > obtained from the PROCAR format. Basically, the PROCAR format is a > projection of the Kohn-Sham states over atomic orbitals. That > projection is performed to every k-point in the considered mesh, every > energy band and every atom. PyProcar is capable of performing a > multitude of tasks including plotting plain and spin/atom/orbital > projected band structures and Fermi surfaces- both in 2D and 3D, Fermi > velocity plots, unfolding bands of a super cell, comparing band > structures from multiple DFT calculations, plotting partial density of > states and generating a k-path for a given crystal structure. > > Currently supports: > > VASP > Elk > Quantum Espresso > Abinit > Lobster > ``` > > [1] https://github.com/romerogroup/pyprocar In particular, for documentation on spin projections, see here [1]. [1] https://romerogroup.github.io/pyprocar/bands.html#spin-projection Regards, HZ ___ 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
Re: [QE-users] How to compute spin projections?
On Wed, Mar 30, 2022 at 9:56 AM Luiz Gustavo Davanse da Silveira via users wrote: > > Dear QE users and developers, > > For non-linear calculations VASP print out on the PROCAR file three > othogonal spin projections at each k point of each band. Is there an way > to obtain the same information from calculations done in QE? The pyprocar [1] python package is exactly designed for this type of work. See the following description on its official GitHub repository for more details: ``` PyProcar is a robust, open-source Python library used for pre- and post-processing of the electronic structure data coming from DFT calculations. PyProcar provides a set of functions that manage data obtained from the PROCAR format. Basically, the PROCAR format is a projection of the Kohn-Sham states over atomic orbitals. That projection is performed to every k-point in the considered mesh, every energy band and every atom. PyProcar is capable of performing a multitude of tasks including plotting plain and spin/atom/orbital projected band structures and Fermi surfaces- both in 2D and 3D, Fermi velocity plots, unfolding bands of a super cell, comparing band structures from multiple DFT calculations, plotting partial density of states and generating a k-path for a given crystal structure. Currently supports: VASP Elk Quantum Espresso Abinit Lobster ``` [1] https://github.com/romerogroup/pyprocar Regards, HZ ___ 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
Re: [QE-users] How to compute spin projections?
I think if you do a non-collinear spin calculation, QE prints the spin around each atom on screen., i.e. : == atom number 1 relative position : 0. 0. 0. charge : 9.813443 magnetization : -0.86 0.00 0.00 magnetization/charge: -0.09 0.00 0.00 polar coord.: r, theta, phi [deg] : 0.86 90.00 180.00 == -- Lorenzo Paulatto - Paris On Mar 30 2022, at 4:09 am, Luiz Gustavo Davanse da Silveira via users wrote: > Dear QE users and developers, > > For non-linear calculations VASP print out on the PROCAR file three > othogonal spin projections at each k point of each band. Is there an way > to obtain the same information from calculations done in QE? > > Best regards, > Luiz G. D Silveira > Associate Professor - UFPR - Brazil > > ___ > 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 > ___ 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
Re: [QE-users] How to compute spin projections?
On Wed, Mar 30, 2022 at 9:56 AM Luiz Gustavo Davanse da Silveira via users wrote: > > Dear QE users and developers, > > For non-linear calculations VASP print out on the PROCAR file three > othogonal spin projections at each k point of each band. Is there an way > to obtain the same information from calculations done in QE? What about this one? http://web.mit.edu/espresso_v6.1/amd64_ubuntu1404/qe-6.1/Doc/INPUT_PROJWFC.html Regards, 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
[QE-users] How to compute spin projections?
Dear QE users and developers, For non-linear calculations VASP print out on the PROCAR file three othogonal spin projections at each k point of each band. Is there an way to obtain the same information from calculations done in QE? Best regards, Luiz G. D Silveira Associate Professor - UFPR - Brazil ___ 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
