ABINIT Discussion Forums

Hi,

Thanks for the proposed modifications.
I have included them in the future v7.0 version of ABINIT.

Hope this works,
Marc Torrent

Hi Joe,

I've just looked at the libxc+nspinor=2 problem.
...it's modified in my new v7.0 branch.

To fix it, just edit m_libxc_functionals/libxc_functionals_init and replace all nspden by nspden_eff=min(nspden,2)

Marc

Dear Luis,

This message is not really explicit... but this means that you are trying to use GGA which is not yet ready for DFPT+PAW.
Try LDA.
GGA to be released soon...

Marc

Dear "jtv", Thanks for the performance report. But, before modifying the source code, we have to check that your tests are sufficiently general. I mean, changing the FFT distribution could have laso an impact on the band distribution. Could you exactly give us an example of input file demo...

Hi Marco, Concerning the HIST and OUT.nc files, you should (have to) contact Guillermo Avendano (UC Louvain) who is the author of these files.. before modifying them. I know that he is currently still working on these files... adding the support for algorithms using replicas of the unit cell. but......

Dear Marco, TEST_MOLDYN.nc is a file produced by Abinit for years. It contains all the neded data to analyse the trajectories. All these data are consistent (at each time step t, you have the quantities at time t). TEST_OUT.nc and TEST_HIST are new files produced by Abinit. They are specifically dev...

Hi, The first test to perform is to execute the GPU automatic tests series. Go into the Abinit build directory then cd tests make tests_gpu Then look at the results in gpu/tmp-blabla (look at fldiff.report and at all the *.out files). If everything is OK, your Abinit build is correct. If not, ... AB...

Dear Raul, You actually found a little bug. This is now (already) corrected in the atompaw repository and will be publish on its website soon; should be available in Abinit in the next release. The correction is indicated below... Index: src/libxc_mod.F90 ============================================...

Dear Davide, A quick answer... trying to remember what has been done several years ago. In Abinit, the symetry set is common to k-point generation, reciprocal space symetrization and real space symetrization; it is not possible to deactivate a symetry for the generation of k-points only while activa...

Dear Vojtech,

Yes !
See:
http://www.abinit.org/documentation/hel ... ml#maxnsym

Marc

Problem solved.
Will be available in the future v6.12.2.

Use of mpi_enreg datastructure had to be rationnalized in inwffil routine and children.

This bug has been corrected.
It is specific to LDA (you can use GGA with libXC).

To be released before the end of the month (v6.8)...

Hi Chen, There is a little subltelty ! (it would be a big surprise to find the CG algorithm as buggy !, it is used for years...). Let's consider we use norm-conserving pseudopotentials (without any overlap between WFs). In Payne's paper, just try to mix Eq.5.10 and Eq.5.11... ...and you get: Zeta_pr...

Dear Sergio, Thanks for your comments. I'll certainly take time to implement your modification. But I'm wondering if it is better to change the default behaviour of the enhancement factor or to add a new option for the ixcpositron keyword. I'll probably choose the second solution, in order to keep a...

Dear ? (is it possible to know to who I am speaking with?), I'm one the authors of the gammapositron routine. You have two possibilites: 1) you do the modification for your own usage; in that case you can do what you want. 2) You want your modification to be later included in Abinit; you cannot impl...

Hi Matthieu, 1) Putting optforces=2, you will only gain time for Norm-conserving psps. Within PAW, the calculation of nonlocal forces (the consuming part) is combined with the calculation of rhoij occupation matrix. In this case, you will probably see a difference, but not so important. Did you make...

Dear Alain, (thanks to BK for the debugging) I'm not sure this correction is the optimal one... because of memory considerations. In that level of the code, we absolutely have to save to memory. and the proposed code modification introduces an unused array which can have a large size. Instead of all...

Not yet.
Vacation time ended this morning...

Hi Joe,

Thanks for the bug correction.
This must have been introduced recently; libXC and PAW worked some months ago...
We should provide an automatic test for libXC+PAW.

Marc

Natalie, Just a little remark: All these options: wfoptalg 4 nloalg 4 fftalg 401 intxc 0 fft_opt_lob 2 should be set by default in the future 6.6 version of Abinit. Also, if you put wfoptalg=14, you get more efficient runs (this will be the default in v6.6). But this has no link with your initial pr...

Dear Ruslan, Response calculations are still not open within PAW in the official version and GIVE WRONG RESULTS ! The developper team is currently testing and correcting this implementation. See releases notes : D.4 The use of Density Functional Perturbation Theory with PAW (phonons and electric fie...

Hi Michel, A quick answer... to go further I have to go deeper into your files. Concerning the magnetic moment differences: - the difference between non-PAW and PAW (1.35 vs 1.30) is probably due to the difference in the radius used to integrate the density (2.0 for non-PAW, 2.3 for PAW); you could ...

The last version for atompaw2abinit is v3.3.0 (dowloadable since may 2010).
I guess the new atompaw v2.3 (may 2010) is not compatible with atompaw2abinit v3.2
Try the lastest atompaw2abinit...

Just tell me what you exactly do...
Is it exactly ?:
atompaw <atompaw.input
atompaw2abinit

and what are the answers you give to atompaw2abinit ?

You should give us more details: - version of atompaw ? - version of atompaw2abinit ? - name of the file you try to convert ? Considering your problem, it could be a version problem (use of an incompatible version of atompaw2abinit with your atompaw version). Did you use the latest versions of the c...