Search found 103 matches

by torrent
Sun Dec 22, 2019 4:41 pm
Forum: Platform specific questions
Topic: homebrew install won't run full test suite option
Replies: 2
Views: 486

Re: homebrew install won't run full test suite option

OK, I was able to reproduce the issue. A new version of the homebrew formula is now available. If you use the bottle, a wrapper to the runtests script will be installed. If you recompile from scratch, you have to use the -with-testsuite option. You'll be able to run the test suite with the 'ABINIT-r...
by torrent
Fri Dec 20, 2019 10:41 am
Forum: Platform specific questions
Topic: homebrew install won't run full test suite option
Replies: 2
Views: 486

Re: homebrew install won't run full test suite option

Dear Outerplanets,

To analyse the problem, we need more information :
- how did you install abinit via homebrew (using homebrew-science or the new formula provided on abinit github?)
- what did you exactly type to lauch the runtests.py script?, from which directory?
- did you use "brew clean abinit"?
by torrent
Fri Dec 20, 2019 10:28 am
Forum: Pseudopotentials and PAW datasets
Topic: DFPT phonon with soc problem:rhoijim must be allocated!
Replies: 30
Views: 3029

Re: DFPT phonon with soc problem:rhoijim must be allocated!

Dear all, Some comments... * DFPT+PAW+U is not guaranteed, especially in 8.10.3. This is an on-going development... that will be better in v9.0 (january). * The warning "The matrix seems to have high value!" is just a warning. It means -- as explained -- that the PAW datasets is a bit hard to conver...
by torrent
Fri Mar 29, 2019 11:39 am
Forum: Input file
Topic: Wrong lifetime of Positron in layered material
Replies: 2
Views: 506

Re: Wrong lifetime of Positron in layered material

Dear Zhishuo Huang, I suppose you had a look at : Phys. Rev. B 92, 125113. In this paper several details are given about PAW datasets to be used for positron calculations. In the case of defect, it is strongly recommended to use specific PAW datasets using semicore states (to be built by yourself us...
by torrent
Fri Dec 14, 2018 6:06 pm
Forum: Pseudopotentials and PAW datasets
Topic: --- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_rank
Replies: 1
Views: 641

Re: --- !BUG src_file: m_paw_finegrid.F90 src_line: 142 mpi_

Dear pauwawa87, Thanks for pointing us this bug. It is related to the use of ionmov = 5, which is not very common (for relaxation, we often prefer to use a Broyden algorithm). The fix has been submitted for the next version of Abinit. In the meantime, you can work around the problem by adding "...
by torrent
Wed Oct 17, 2018 6:10 pm
Forum: Proposed code modifications
Topic: Possible bug in 42_libpaw/m_libpaw_mpi.F90
Replies: 8
Views: 3606

Re: Possible bug in 42_libpaw/m_libpaw_mpi.F90

Dear Xavier, Thank you for detecting this bug. Fortunately, the concerned file is not used by Abinit (because abinit uses m_xmpi MPI module ), but only in the standalone version of the PAW library. To compile abinit with gcc8, just comment temporarily the concerned lines. The correction has been mad...
by torrent
Wed Sep 12, 2018 3:32 pm
Forum: Input file
Topic: NEB failure
Replies: 2
Views: 674

Re: NEB failure

Dear johnbrehm, I think the NEB with variable cell is not implemented (or, at least buggy). Im pretty sure you'll not succeed in running it. This should be forbidden by the code but apparently it's not. Sorry for this. There is a hope for the future: one of the developer is currently working on that...
by torrent
Tue Aug 22, 2017 4:28 pm
Forum: Proposed code modifications
Topic: BUG MPI always crashes
Replies: 6
Views: 2154

Re: BUG MPI always crashes

Dear Ron, I think I have found a bug fix from your test case. Apparently, the parallelism over atoms (automatically activated) was not compatible with prtden<0. So, I can propose 3 ways to run your case: 1- deactivate parallelism over atoms, setting paral_atom 0 in the input file (will be more memor...
by torrent
Tue May 30, 2017 6:19 pm
Forum: Response calculations
Topic: The dielectric tensor of silicon by finite difference [SOLVED]
Replies: 2
Views: 1038

Re: The dielectric tensor of silicon by finite difference [SOLVED]

Hello, I made a few tests and found that the problem is not coming from the k-points but from the "non-symmoprhic symetries" (symetries with a translation vector). This is mentionned in the berryopt documentation (see m), but only for PAW calculations. It seems that it is also an issue for...
by torrent
Mon Feb 06, 2017 4:34 pm
Forum: Proposed code modifications
Topic: opernlb_ylm subroutine Inefficient
Replies: 7
Views: 2502

Re: opernlb_ylm subroutine Inefficient

BTW... Why do you use the screened_coulomb_kernel function? There is only one way to activate it: using the HSE hybrid functional in the PAW formalism. This feature is not opened and totally buggy at present. HSE is available for norm-conserving pseudopotential, not in PAW. We are working on it. The...
by torrent
Mon Feb 06, 2017 4:26 pm
Forum: Proposed code modifications
Topic: opernlb_ylm subroutine Inefficient
Replies: 7
Views: 2502

Re: opernlb_ylm subroutine Inefficient

Dear Dominic, Concerning the exponential function: Have you first tried to link an efficient math library? For exemple, you can link the gsl library (m) by: with_math_flavor="gsl" Concerning the opernlb function: the computational load depends strongly on the system you are studying. If th...
by torrent
Wed Aug 17, 2016 2:55 pm
Forum: Ground state
Topic: band structure using hybrid functionals
Replies: 3
Views: 2389

Re: band structure using hybrid functionals

Dear Hazem, For the time being, it is not possible to restart a non-self-consistent calculation with Hybrid functional (Fock) from a density file. It make sense because Fock operator depends directly on the WF. In a future realease of Abinit, it will (for sure) be possible to restart from the WF. Me...
by torrent
Mon Jul 25, 2016 2:07 pm
Forum: Pseudopotentials and PAW datasets
Topic: How to use the PAW pseudopotential in XML format? [SOLVED]
Replies: 3
Views: 2470

Re: How to use the PAW pseudopotential in XML format? [SOLVED]

Are you sure that you're using abinit-8.0.8 ?
This error message doesn't exist anymore in abinit v8 (and Fox is no more supported).
Check the ABINIT version you're using.
by torrent
Sat Jul 23, 2016 12:15 am
Forum: Response calculations
Topic: lda+paw phonon mode anot consistent from v-7.10.5 to v-8.0.8 [SOLVED]
Replies: 4
Views: 5544

Re: lda+paw phonon mode anot consistent from v-7.10.5 to v-8 [SOLVED]

Ok, found! it seems that you have identified a (recently introduced) bug. Thanks! First of all, I guess you could explain some differences between version 7.10.5 and version 8.0.8 version. The main one is that the default value for tsmear (smearing temperature) has changed: from 0.0.4 Ha to 0.0.1 Ha...
by torrent
Thu Jul 21, 2016 6:55 pm
Forum: Response calculations
Topic: lda+paw phonon mode anot consistent from v-7.10.5 to v-8.0.8 [SOLVED]
Replies: 4
Views: 5544

Re: lda+paw phonon mode anot consistent from v-7.10.5 to v-8 [SOLVED]

Dear bmatt,

It's difficult to help you without an input file, showing that 7.10.5 and 8.0.8 give different results.
by torrent
Mon Apr 11, 2016 5:54 pm
Forum: Input file
Topic: pawoptmix
Replies: 2
Views: 1439

Re: pawoptmix

Hello Natalie, I confess that the manual is not clear about the pawoptmix input variable (which was introduced during the debugging process and should not really be used). pawoptmix has no effect on the nature of the mixed objects. It has just an effect on the mixing algorithm (Pulay): ABINIT always...
by torrent
Sun Dec 06, 2015 2:09 pm
Forum: Configuration
Topic: make test_* abinit already in path [SOLVED]
Replies: 8
Views: 4927

Re: make test_* abinit already in path [SOLVED]

Hi,

I tried to reproduce your problem:
- official abinit v7.10.5
- ../../tests/runtests.py --loglevel=INFO -v -v -n 2 --pedantic atompaw

...and everything went fine.
(except some errors in logging due to my python version)
by torrent
Wed Dec 02, 2015 9:44 am
Forum: Configuration
Topic: make test_* abinit already in path [SOLVED]
Replies: 8
Views: 4927

Re: make test_* abinit already in path [SOLVED]

Hi, You cannot launch the atompaw#02 automatic test alone. It has to be chained with the test atompaw#01 because the latter is suppposed to generate the pseudopotential file. So, instead, launch: ~abinit/tests/runtests.py atompaw[01:02} (see "test_chain = t01.in, t02.in" in atompaw/Input/t...
by torrent
Fri Jul 10, 2015 9:45 am
Forum: Ground state
Topic: Calculation of positron lifetime using PSN scheme
Replies: 3
Views: 7052

Re: Calculation of positron lifetime using PSN scheme

Hi, I have corrected this problem in the dev version of Abinit (will be available in Abinit v8)... In the meanwhile, there is an easy "patch": if you don't need the stress tensor (it is likely), you can put "optstress 0" in your input file... and everything should run fine. Regar...
by torrent
Fri Jun 26, 2015 12:04 am
Forum: Response calculations
Topic: DDK and prteig output
Replies: 1
Views: 1556

Re: DDK and prteig output

Hi Joe, I finally took time to look at this issue. I ran the v5[05] and ... guess what... everything is correct. I got the same values in the EIG file and in the output file (the correct eigenvalue derivatives), at least on my laptop. So, ... try again in a clean directory.. on another computer... a...
by torrent
Tue Jun 23, 2015 7:53 pm
Forum: Ground state
Topic: Calculation of positron lifetime using PSN scheme
Replies: 3
Views: 7052

Re: Calculation of positron lifetime using PSN scheme

Hello,

The electron-positron was not fully comptaible with paral_kgb=1 in the 7.8 version.
Try first to use the last 7.10 version.
Also the pawstgylm=0 keyword was buggy, if A remember correctly; I think it;'s corrected now but you should try without it.
by torrent
Tue Jun 23, 2015 7:50 pm
Forum: Input file
Topic: SOC and Density Overlap
Replies: 1
Views: 1599

Re: SOC and Density Overlap

Hi Eric, I think the last printed message has nothing to do with the crash; it is just the last printed message... If you run in parallel it can occur that the relevant error message is not printed. Is it possible for you to run this job in sequential? just to see if an different error message appea...
by torrent
Tue Jun 09, 2015 5:21 pm
Forum: Proposed code modifications
Topic: bug fix help in paral_kgb case [SOLVED]
Replies: 2
Views: 3237

Re: bug fix help in paral_kgb case [SOLVED]

Hi Joe, You should have a look in routines doing a similar job, for instance hartre.F90. I see several modifications to perform: - eliminate mpi_enreg_seq and replace it by the true mpi_enreg (passed as argument) - call the ptabs_fourdp routine to inialize (if necessary) the parallel fft tabs - add ...
by torrent
Mon May 18, 2015 3:47 pm
Forum: Proposed code modifications
Topic: 'pmat' in optic.F90 has incorrect rank? [SOLVED]
Replies: 1
Views: 2485

Re: 'pmat' in optic.F90 has incorrect rank? [SOLVED]

Dear Raul,

Thanks for the bug report.
Yes, this was not correct and you suspicion seems right.

I have made the corresponding changes in the dev version of ABINIT.
by torrent
Tue May 05, 2015 11:44 am
Forum: Proposed code modifications
Topic: _HIST file
Replies: 6
Views: 3616

Re: _HIST file

Matteo, Jordan, I didn't look at Matteo's modifs (yes, sometimes, I don't spy!) but I suppose you have stored these time-independent data once for all in the HIST file and not at every time step... Is it the case ? Also, if we decide to suppress the necessary use of the OUT.nc file, it is important ...