Search found 433 matches

by ebousquet
Mon Sep 14, 2020 5:40 pm
Forum: Ground state
Topic: How to accelerate convergence in ground state calculations?
Replies: 1
Views: 406

Re: How to accelerate convergence in ground state calculations?

Dear Daosheng, It depends on the system, some can be more pathological than others. Yiu 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: Post-processing Tools
Topic: AbinitBandStructureMaker.py
Replies: 1
Views: 171

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: 989

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: 286

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: 989

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: GW
Topic: Optics Calculations
Replies: 4
Views: 620

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: 989

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: Input file
Topic: About nph1l
Replies: 3
Views: 372

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: Configuration
Topic: Abinit-9.0.4 make error with Fortran on Rocks 7.0 [SOLVED]
Replies: 3
Views: 144

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: 989

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: 566

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 10:47 am
Forum: Theory
Topic: Convergence rates for k-point grid over different planewave cutoffs
Replies: 3
Views: 592

Re: Convergence rates for k-point grid over different planewave cutoffs

Hi James, Thanks for the response! Your points about the necessity of considering accuracy in the final application are well taken. Could you perhaps elaborate on your comment about "phase transition[s]/critical point[s]"? Is it generally the case in such situations that total energy underconverges,...
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: 566

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: Post-processing Tools
Topic: anaddb is extremely slow for phonon interpolation
Replies: 2
Views: 470

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: GW
Topic: Optics Calculations
Replies: 4
Views: 620

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: 7
Views: 1012

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 1:44 pm
Forum: Theory
Topic: Convergence rates for k-point grid over different planewave cutoffs
Replies: 3
Views: 592

Re: Convergence rates for k-point grid over different planewave cutoffs

Dear jbde, I agree with you that the literature concerning convergences of DFT calculations is quite sparse while it is the basics before going to "production". The problem is quite simple (converging the results w.r.t. numerical parameters) but its application can be more subtle than what is often ...
by ebousquet
Wed Aug 12, 2020 12:07 pm
Forum: Response calculations
Topic: repfn calculation crashes because ngfftdg doesnt match [SOLVED]
Replies: 2
Views: 118

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...
by ebousquet
Wed Aug 12, 2020 12:01 pm
Forum: Response calculations
Topic: In repfn calculation, istwfk is supposed to be 1 [SOLVED]
Replies: 5
Views: 566

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

Dear Ty, Strange indeed, what about if you remove the nsppol, nspden and spinat flags since you have no magnetism? I would also remove completely autoparal flag because the error is associated to the algo used for parallelism and for DFPT paral_kgb is not working. Could you test this and tell us the...
by ebousquet
Wed Aug 12, 2020 11:53 am
Forum: Input file
Topic: About nph1l
Replies: 3
Views: 372

Re: About nph1l

Dear hmao, nph1l is the number of q-points in which the phonon frequencies will be computed and plotted, then you have to give the list of q-point directions by qph1l with a user defined path in the reciprocal space, as you have in your input file. I would advise to put more q-points to have smoothe...
by ebousquet
Sun Aug 09, 2020 4:31 pm
Forum: Input file
Topic: Relaxation No Force
Replies: 1
Views: 98

Re: Relaxation No Force

Dear lilymali03,
Your problem is the same as in this post, at least the response is the same:
viewtopic.php?f=8&t=4476
Best wishes,
Eric
by ebousquet
Sun Aug 09, 2020 4:27 pm
Forum: Input file
Topic: Why aren't my forces relaxing?
Replies: 1
Views: 77

Re: Why aren't my forces relaxing?

Dear jdonnelly87, Sorry, I did not notice your message before... Your problem is that you used the toldff flag to stop the SCF, which is using the residual on the forces to stop the SCF. However, all your atomic positions are in high symmetry positions such that all the forces on the atoms are stric...
by ebousquet
Wed Jul 29, 2020 10:43 am
Forum: Configuration
Topic: Configure Error: Parallel version - removed option --enable-mpi [SOLVED]
Replies: 5
Views: 359

Re: Configure Error: Parallel version - removed option --enable-mpi [SOLVED]

Here is a possible example of installation of Abinit on Ubuntu 20 (it might not be the most optimized one but it works fine): Installation of compilers/libraries: - Compilers: sudo apt install -y g++ gfortran - MPI: sudo apt install -y openmpi-bin libopenmpi-dev - Mathematical libraries (not sure ho...
by ebousquet
Wed Jul 29, 2020 10:27 am
Forum: Ground state
Topic: Smearing types [SOLVED]
Replies: 6
Views: 276

Re: Smearing types [SOLVED]

Dear Yin Shi, It sounds like it is not clear what is implemented exactly. In the following presentation (slide 53): https://pitp.phas.ubc.ca/confs/sherbrooke2014/archives/DFT_with_ABINIT_Gian-Marco_Rignanese.pdf it is mentioned the PRL of Marzari for occopt=4/5 but if I grep this PRL reference in Ab...