Re: [QE-users] new qe superfeatures
Hello, if I did not introduce any bug, it should add (20+20+1)x(2x2x2)=328 points, they should trace 8 paths in the BZ each one shifted by one of the q-point w.r.t the requested one. But the way the EXX code work is a bit complicated, and I cannot exclude with 100% confidence that there is no bug. hth -- Lorenzo Paulatto - Paris On Jan 26 2022, at 6:17 pm, Aleksandra Oranskaia wrote: > Can please somebody explain how "additional k points" work? For example, for > 2 2 2 in nqx, 6 6 6 in dft and additional points in crystal_b: > 3 > 0.0 0.0 0.0 20 > 0.5 0.0 0.0 20 > 0.5 0.5 0.5 1 > How many points will be calculated and how? > > I would highly appreciate any comments/explanations. > > Thank you! > --- > Best wishes, > Alex (she/her/hers), > phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > > > > > > > > > > This message and its contents, including attachments are intended solely for > the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete this > message from your computer system. Any unauthorized use or distribution is > prohibited. Please consider the environment before printing this > email.___ > 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 ___ 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] new qe superfeatures
Can please somebody explain how "additional k points" work? For example, for 2 2 2 in nqx, 6 6 6 in dft and additional points in crystal_b: 3 0.0 0.0 0.0 20 0.5 0.0 0.0 20 0.5 0.5 0.5 1 How many points will be calculated and how? I would highly appreciate any comments/explanations. Thank you! --- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] new qe superfeatures
I have received it. I have the impression when pw.x add the k+q points, or when simmetry is applied, the order of k-points is not what the example expects, but the information is there. I do not have time to work on this issue before a few days. htht -- Lorenzo Paulatto - Paris On Jan 23 2022, at 8:58 am, Aleksandra Oranskaia wrote: > Dear Prof Lorenzo (Paulatto), > > I summarized the messages above and sent to the email shown in your reply > (paulatz at googlemail), please check your spam folder if you have not > received it. > > Thank you for helping! > > -- > Best wishes, > Alex (she/her/hers), > phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > > > > > > > This message and its contents, including attachments are intended solely for > the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete this > message from your computer system. Any unauthorized use or distribution is > prohibited. Please consider the environment before printing this > email.___ > 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 ___ 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] new qe superfeatures
Dear Prof Lorenzo (Paulatto), I summarized the messages above and sent to the email shown in your reply (paulatz at googlemail), please check your spam folder if you have not received it. Thank you for helping! -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] new qe superfeatures
Further comment on a bug (looks like not very bad one): Ok, numbering of k-points differs from reference (where bands dispersion happens between 507-578): the range has to be 9-80 for plotband. Unfortunately, bands.x fails "two consecutive same k, exiting" without writing plottable file. Hope to hear from you soon and thanks/sorry for the attention. -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] new qe superfeatures
Here I am, what's the problem? -- Lorenzo Paulatto On Tue, Jan 18, 2022, 19:07 Aleksandra Oranskaia < aleksandra.oransk...@kaust.edu.sa> wrote: > Yep it is a bug (i asked smart people to run the example). > > In reference folder the address for the pseudos was: > /home/paulatto/espresso/pseudo/ > so probably 'paulatto' is the developer to contact. > Can please somebody share his/her full name or contacts? > > -- > Best wishes, > Alex (she/her/hers), > phd candidate in chemical sciences > 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) > https://cpms.kaust.edu.sa/ > > -- > This message and its contents, including attachments are intended solely > for the original recipient. If you are not the intended recipient or have > received this message in error, please notify me immediately and delete > this message from your computer system. Any unauthorized use or > distribution is prohibited. Please consider the environment before printing > this email.___ > 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 ___ 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] new qe superfeatures
Yep it is a bug (i asked smart people to run the example). In reference folder the address for the pseudos was: /home/paulatto/espresso/pseudo/ so probably 'paulatto' is the developer to contact. Can please somebody share his/her full name or contacts? -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] new qe superfeatures
I have a feeling that there is something wrong in exx bands procedure: - PP/examples/exx_scf_bands_example/reference contains output made with qe-6.6 (even in qe-7.0 release); however, public release of 6.6 does not have this functionality with additional k points for exx bands - 1st step scf of this example done with 6.7 or 6.8 differs from the reference: info on k-points in the beginning of the output is displayed correctly (and I got why later on 507-578 k-points are plotted), but later on something goes wrong - this is the last point in output (must be k=0.0 0.0 0.0!) k =-0.3000 0.7000 0.5000 ( 346 PWs) bands (ev): -0.9483 1.3600 5.3099 6.4907 11.0460 11.1308 13.3137 16.0597 occupation numbers 0. 0. 0. 0. 0. 0. 0. 0. highest occupied, lowest unoccupied level (ev): 6.28729.1448 !total energy = -16.27044038 Ry estimated scf accuracy< 1.8E-12 Ry convergence has been achieved in 1 iterations Please, run this example with publicly available qe version and confirm that your output matches the reference. -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] new qe superfeatures
Thanks for the reply on the 2nd question.
Regarding the 1st one:
I found the example in PP folder, it worked.
I tried the same calculation with spin-orbit coupling but got an error:
%%
Error in routine fft_type_set (6):
there are processes with no planes. Use pencil decomposition (-pd .true.)
%%
Are exx bands impossible with soc or I need to somehow recompile the code
with "-pd .true."?
Also would be happy to know what is the meaning of the 2nd line in plotband
input in the example ("-10 20 507 578")?
--
Best wishes,
Alex (she/her/hers),
phd candidate in chemical sciences
'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman)
https://cpms.kaust.edu.sa/
--
This message and its contents, including attachments are intended solely
for the original recipient. If you are not the intended recipient or have
received this message in error, please notify me immediately and delete
this message from your computer system. Any unauthorized use or
distribution is prohibited. Please consider the environment before printing
this email.
___
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users mailing list users@lists.quantum-espresso.org
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Re: [QE-users] new qe superfeatures
Dear Alex, > 2) Among new features "pdos in local basis" is mentioned. What exactly is > meant here? Is any example available? Please see the Appendix in this paper: https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.5.104402 Currently there is no example in QE. However, if you want to use this feature then simply set diag_basis=.true. in the input file of the projwfc.x program. Also note that since this is a new feature it is in the experimental stage, i.e. it should work properly but please check carefully the results and report to this forum if you find something weird. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 From: users on behalf of Aleksandra Oranskaia Sent: Monday, January 17, 2022 10:52:35 AM To: Quantum Espresso users Forum Subject: [QE-users] new qe superfeatures Hello dear users and developers, 1) I just noticed a new feature with additional k-points for getting exx band dispersions. I am a bit confused: previously one had to use wannier90 trick for exx bands (https://mattermodeling.stackexchange.com/questions/1176/calculating-hse06-band-structures-on-quantum-espresso) as the bands require nscf calculations that were not doable with hybrid functionals in qe. If now exx bands are possible to plot without the trick - can any basic example be provided? Please. 2) Among new features "pdos in local basis" is mentioned. What exactly is meant here? Is any example available? Many thanks for your response! -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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] new qe superfeatures
Hello dear users and developers, 1) I just noticed a new feature with additional k-points for getting exx band dispersions. I am a bit confused: previously one had to use wannier90 trick for exx bands ( https://mattermodeling.stackexchange.com/questions/1176/calculating-hse06-band-structures-on-quantum-espresso) as the bands require nscf calculations that were not doable with hybrid functionals in qe. If now exx bands are possible to plot without the trick - can any basic example be provided? Please. 2) Among new features "pdos in local basis" is mentioned. What exactly is meant here? Is any example available? Many thanks for your response! -- Best wishes, Alex (she/her/hers), phd candidate in chemical sciences 'I.. a universe of atoms, an atom in the universe' (Richard P. Feynman) https://cpms.kaust.edu.sa/ -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email. ___ 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
