Search found 455 matches

by ebousquet
Tue Oct 13, 2020 3:50 pm
Forum: Ground state
Topic: SCF does not converge for Band Structure
Replies: 3
Views: 3921

Re: SCF does not converge for Band Structure

Dear Csun,
OK, you can follow what is advised here:
viewtopic.php?f=9&t=4530
There are other posts on this forum discussing how to tune the input flags to get SCF converged in troublesome cases.
Best wishes,
Eric
by ebousquet
Tue Oct 13, 2020 3:41 pm
Forum: Configuring and compiling ABINIT
Topic: Trouble Building on Ubuntu 20.04 [SOLVED]
Replies: 1
Views: 2566

Re: Trouble Building on Ubuntu 20.04 [SOLVED]

Dear ,
Could your problem the same as this one that has been solved:
viewtopic.php?f=3&t=4482?
There was a similar question before, please check if it is not in some previous posts.
Best wishes,
Eric
by ebousquet
Tue Oct 13, 2020 3:36 pm
Forum: Configuring and compiling ABINIT
Topic: Compatible PLASMA Version w/ ABINIT 8.10.3 [SOLVED]
Replies: 3
Views: 3898

Re: Compatible PLASMA Version w/ ABINIT 8.10.3 [SOLVED]

Hi tdaworld
Thank you for the info!
Eric
by ebousquet
Tue Oct 13, 2020 3:31 pm
Forum: Ground state
Topic: How to perform Delta SCF calculations using ABINIT? [SOLVED]
Replies: 10
Views: 19674

Re: How to perform Delta SCF calculations using ABINIT? [SOLVED]

Dear Bo, By photoexcitation, do you mean what has been used by C. Paillard and co-workers, e.g. - Phys. Rev. B 96, 045205, 2017 https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.045205 - Phys. Rev. Lett. 123, 087601, 2019 https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.087601 ?...
by ebousquet
Tue Oct 06, 2020 3:29 pm
Forum: Configuring and compiling ABINIT
Topic: Compatible PLASMA Version w/ ABINIT 8.10.3 [SOLVED]
Replies: 3
Views: 3898

Re: Compatible PLASMA Version w/ ABINIT 8.10.3 [SOLVED]

Dear tdaworld,
If you are too laconic in your question you'll not have chance to get a response... What is your config file, how Plasma has been configured/compiled, etc?
Note that there is not much support of Plasma in Abinit...
Best wishes,
Eric
by ebousquet
Tue Oct 06, 2020 3:26 pm
Forum: Link to other codes
Topic: LDA+DMFT(Spectral function for 5d +matsubara self-energies)
Replies: 1
Views: 7182

Re: LDA+DMFT(Spectral function for 5d +matsubara self-energies)

Post responded here:
viewtopic.php?f=3&t=5042
PLEASE DO NOT SUBMIT TWO TIMES THE SAME POST ON DIFFERENT SECTIONS OF THE FORUM!
Eric
by ebousquet
Tue Oct 06, 2020 12:30 pm
Forum: Ground state
Topic: SCF does not converge for Band Structure
Replies: 3
Views: 3921

Re: SCF does not converge for Band Structure

Dear Csun,
I do not fully understand what do you mean by not converging the bandstructure, do you mean the SCF part or the non-SCF?
Best wishes,
Eric
by ebousquet
Sat Sep 26, 2020 4:34 pm
Forum: Response calculations
Topic: Best parallelism for 1st order response calculations.
Replies: 3
Views: 7816

Re: Best parallelism for 1st order response calculations.

Dear Jack, 1) How does parallelism work in a phonon calculation Parallelism of DFPT works on k-points and bands by default, without parallel_kgb. This means that you have to first spread the k-points on CPU and if you can put more start to spread over bands. When I say "spread" I mean that you just ...
by ebousquet
Mon Sep 14, 2020 5:40 pm
Forum: Ground state
Topic: How to accelerate convergence in ground state calculations? [SOLVED]
Replies: 2
Views: 4489

Re: How to accelerate convergence in ground state calculations? [SOLVED]

Dear Daosheng, It depends on the system, some can be more pathological than others. You can find some hints about how to improve convergence of the SCF in the "We2 – Torrent (PDF)" link of the last Abinit school here: http://palata.fzu.cz/abinitschool/index.php?item=home Flags that have to be tunes ...
by ebousquet
Fri Sep 04, 2020 1:10 pm
Forum: Other tools and postprocessing in ABINIT
Topic: AbinitBandStructureMaker.py
Replies: 2
Views: 7500

Re: AbinitBandStructureMaker.py

Dear Amarnath,
You are using a very old version of Abinit plus you are running on Windows that is not supported anymore.
I would advise you to run on Linux, for example using Virtual box?
Best wishes,
Eric
by ebousquet
Fri Sep 04, 2020 12:13 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 16496

Re: Negative frequency with denser q-points

Dear Lily, Very good, we are progressing and thank you for having tested the pawxcdev option, it might comes from this? Before going further, I would like to check if is not an effect of the acoustic sum rule (ASR), could you resend the phonon frequencies of DFPT with and without imposition of the A...
by ebousquet
Fri Sep 04, 2020 11:53 am
Forum: Response calculations
Topic: Relax structure at finite electric field [SOLVED]
Replies: 4
Views: 13863

Re: Relax structure at finite electric field [SOLVED]

Dear Daosheng, A good advise is to start to understand the theory related to the calculations you want to do, otherwise you'll not understand the output data you get and you'll not be able to criticize your results if they go wrong, this is quite important. Regarding the status of the implementation...
by ebousquet
Wed Sep 02, 2020 12:01 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 16496

Re: Negative frequency with denser q-points

Dear Lily,
As Andy said, could you return the phonon frequencies instead?
A pity that the authors of the paper you are comparing with do not mention the details on how they obtained their results, it is hard to know how to compare then... :(
Best wishes,
Eric
by ebousquet
Tue Sep 01, 2020 6:03 pm
Forum: Many-body perturbation theory
Topic: Optics Calculations
Replies: 4
Views: 8973

Re: Optics Calculations

OK, strange, which value of occopt did you use?
Eric
by ebousquet
Tue Sep 01, 2020 5:36 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 16496

Re: Negative frequency with denser q-points

Dear Lily, Good if the 2DTE and non-var are the same, it means that the DFPT calculation is a priori OK. Regarding qpt from DFPT vs qpt from interpolation is the following: You do calculation with DFPT on a reduced number of q-points (from a given grid defined by ngqpt 10 10 1 in your case) and from...
by ebousquet
Sat Aug 29, 2020 5:52 pm
Forum: Ground state
Topic: About nph1l
Replies: 3
Views: 2929

Re: About nph1l

Dear Mao,
You're welcome!
For q-point grid you can either use nqpath and qpath, but if you want to control exactly the number of q-point and their direction, you can do it with a small script or with a spread shit, etc.
Abipy might do that for you too, but I'm not expert with it...
Best wishes,
Eric
by ebousquet
Sat Aug 29, 2020 5:46 pm
Forum: Configuring and compiling ABINIT
Topic: Abinit-9.0.4 make error with Fortran on Rocks 7.0 [SOLVED]
Replies: 5
Views: 6055

Re: Abinit-9.0.4 make error with Fortran on Rocks 7.0 [SOLVED]

Dear Le Tuan, It would be better that you update the gnu compiler to a newer version than downgrading the abinit version to fit with an old version of gnu. The gnu compilers have done a lot of improvement since version 4 such that any code you will compile might run faster and will be more efficient...
by ebousquet
Sat Aug 29, 2020 5:36 pm
Forum: Response calculations
Topic: Negative frequency with denser q-points
Replies: 16
Views: 16496

Re: Negative frequency with denser q-points

Dear lilymali03, If you have tested the convergence w.r.t. k-points and ecut (and tsmear) and that you reproduce the same behaviour, i.e. appearance of an instability in the phonon dispersion curves, this might means that it can be a real instability. Did you check with increasing the number of band...
by ebousquet
Wed Aug 26, 2020 10:34 am
Forum: Response calculations
Topic: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
Replies: 5
Views: 12903

Re: In repfn calculation, istwfk is supposed to be 1 [SOLVED]

Hi Ty,
OK, thank you for your response, no need to test istwfk *1 if autoparall worked at the end, I'll keep in mind this potential problem.
Best wishes,
Eric
by ebousquet
Wed Aug 19, 2020 10:23 am
Forum: Response calculations
Topic: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
Replies: 5
Views: 12903

Re: In repfn calculation, istwfk is supposed to be 1 [SOLVED]

Hi Ty,
It sounds that at your nscf k+q, you end up with a grid that is not OK with time-reversal symmetry (well, as it is presently implemented). Just setting istwfk*1 or *0 works fine a the end?
Best wishes,
Eric
by ebousquet
Wed Aug 19, 2020 9:53 am
Forum: Other tools and postprocessing in ABINIT
Topic: anaddb is extremely slow for phonon interpolation
Replies: 2
Views: 7233

Re: anaddb is extremely slow for phonon interpolation

Dear zhiwu, Is your system metallic or insulator? I would suspect that it is metallic and thus dipdip=1 has no sense here since the electronic dielectric constant (epsilon^infty) is infinite for metals. For the same reason, using the second list of wavevector to estimate the LO/TO splitting has no m...
by ebousquet
Mon Aug 17, 2020 8:27 am
Forum: Many-body perturbation theory
Topic: Optics Calculations
Replies: 4
Views: 8973

Re: Optics Calculations

Dear Hameed,
Why you don't just do what is proposed in the error message: change the occopt value?
Best wishes,
Eric
by ebousquet
Wed Aug 12, 2020 4:02 pm
Forum: Ground state
Topic: Segmentation fault - invalid memory reference error in abinit-8.10.3 when running ground state calculation [SOLVED]
Replies: 8
Views: 374171

Re: Segmentation fault - invalid memory reference error in abinit-8.10.3 when running ground state calculation [SOLVED]

Dear Shivaprasad, Your config.log looks a bit messy with several things that sound to be mixed-up (declared version and really detected version of the compilers, etc). Could you follow what is described in this post: https://forum.abinit.org/viewtopic.php?f=3&t=4463 Sounds like mpiicc, mpiifort, etc...
by ebousquet
Wed Aug 12, 2020 12:07 pm
Forum: Response calculations
Topic: repfn calculation crashes because ngfftdg doesnt match [SOLVED]
Replies: 2
Views: 10693

Re: repfn calculation crashes because ngfftdg doesnt match [SOLVED]

Dear Ty, This problem usually happens when a cell relaxation is done in the ground state (the fft grid is in real space and is calculated w.r.t. cell parameters), is it the case here, I do not see a relaxation of the cell in your gs input? Otherwise you can enforce the fft grids by setting them in t...