ABINIT Discussion Forums

Dear Bernard,
now it works. Thanks a lot for the help!

All the best

Antonio

Dear all, I use the version 9.4.0 of abinit. I have an issue in generating the k-resolved spectral function as in section 7 of the tutorial https://docs.abinit.org/tutorial/dmft/#7-electronic-structure-of-srvo3-k-resolved-spectral-function Despite I follow all the steps as described in the page, I d...

Dear Jordan,
is there any update on this? I can provide further tests if necessary.
Thanks.

Best

Antonio

Dear Jordan, concerning your remarks: 1) yes, the energy is OK, 2) also the density is OK, and 3) forces are different only along the z direction because the electric field is applied along only the z direction Concerning the tests: 1) I cannot try it because with electric field the number of bands ...

Dear all, I compiled abinit 8.10.2 on the anselm cluster using the following config parameters ./configure --prefix=/home/acamm/bin/abinit-8.10.2 \ --enable-mpi --enable-mpi-io --enable-optim="aggressive" \ --enable-mpi-inplace \ --enable-zdot-bugfix="yes" \ --with-fft-flavor=&qu...

Dear Eric,
I'm glad that the problem has been identified, I look forward to news. If I can be of any help with testing, please, let me know.

Best
Antonio

Dear Antonio, It seems there might be a problem with memory, I'm looking at it. I would like to clarify one thing, you said that at some point you manage to get the error message that terminates by "the determinant of the overlap matrix is found to be 0.". The fix I've sent you should ove...

Dear Eric, I have an update on this. I get the same error if I run a single point in the presence of electric field (berryopt 4, efield 0.0 0.0 0.0005) and I specify by hand the parallel distribution; the error is the same, no matter the values I use for npkpt, npfft, npband, bandpp, either if I fol...

Dear Eric,
I recompiled abinit with both intel and gnu compilers after making the changes you suggested but I get exactly the same errors.

Antonio

Dear Eric, each computing node on salomon cluster has 128 GB RAM. I tested the job on up to 10 nodes for a total of 240 cores (each node has 24 cores); I also tested the job on more nodes with less than 24 cores per node, so as to have more memory for the processes per node, but the job stops at the...

Hi Eric,
no, I don't use PAWs, I use the norm-conserving pseudopotentials from the abinit webpage.

Antonio

Dear Joe, thanks for your answer. I have an update on this. I recompiled abinit with the gnu compilers on the salomon machine I mentioned in my first post and now the calculation of the ab.in file that I attached before ends correctly. So, it looks like that the issue is related to the kind of compi...

Dear Eric, thanks for your quick answer. The number of kpoints is that in the attached berry.in file ngkpt 9 9 9 When I run this job on a single node, it terminates cleanly. I then used the converged WFK and DEN files to restart a calculation on 2 nodes where I optimize the same structure with non-n...

Dear all, I compiled abinit 8.10.1 on the salomon and anselm clusters using intel 17.0 compilers, libxc 3.0.0 and the following config parameters (config and make logs attached): ./configure --prefix=/home/acamm/bin/abinit-8.10.1 \ --enable-mpi --enable-mpi-io --enable-optim \ --with-dft-flavor=libx...

Hi Matthieu,
thanks a lot for the answer, everything is clear now.

All the best

Antonio

Dear Matthieu, thanks a lot for the answer, it was helpful. What are the physical units of the gkk elements written by abinit? Also, please, could you give me the published reference where I can find the complete definition of the gkk in the same formulation as used in abinit? I'd like to be aware o...

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Dear all, I am using abinit 8.6.3 and I am following the tutorial on electron-phonon coupling step by step. I obtained the gkk files and merged them using the mrggkk utility as described in the tutorial. I need to know how to read the ascii version of the teph_3o_GKK.bin (from mrggkk output), becaus...

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I saw that SCAN+rvv10 has been implemented in libxc 4.0.0 ( MGGA_C_SCAN_RVV10: SCAN+rVV10 correlation ) m if abinit is compiled with such version of libxc, what ixc value should be specified to use it? It is not in the list of allowed values, maybe it has not been documented yet. Thanks in advance f...

Thanks a lot for the answer. In case developers are planning to implement rvv10, I am available to help with any test.

Best

Antonio

Dear all, I am wondering if it is possible to use the SCAN+rvv10 functional (m) in abinit. I didn't find any option for it, but maybe it is already implemented in the development version and it can be used by a proper choice of multiple parameters. Thanks a lot in advance for your reply. Best Antonio

Dear all, I am trying to fully optimize a simple tetragonal cell with a non-null electric field applied. I started using a small field; I see that, despite ionmov=2, only the cell parameters are changed, because of the tolerance on the forces. Then I incrementally increased the field restarting from...

Update: in serial mode I get the following error message: Summary of the results Electronic Berry phase -5.641126032E-01 Ionic phase 0.000000000E+00 Total phase -5.641126032E-01 Remapping in [-1,1] -5.641126032E-01 P(1) Shifted polarization branch to minimize red_efield k from -5.641126032E-01 by -1...

Dear all, I'm trying to do a full (cell shape+atom position) relaxation with a non-null electric displacement with abinit version 7.6.4 . This is the setting I'm using: ixc 3 #Parameters of the SCF cycles #**************************** iscf 4 nstep 2000 toldfe 1.0d-10 #Plane wave basis and k-point gr...