ABINIT Discussion Forums

It seems the compiler is ignoring characters beyond column 132.
Can you reconfigure with:

FCFLAGS="-g -O2 --free-line-length-none"

M

It's difficult to help you without the input file.

It is possible to use the asymmetric part of the cell (see https://docs.abinit.org/topics/SmartSymm/)
but I usually prefer to use abipy (that uses the CIF parser of pymatgen) to build the unit cell in the Abinit convention from CIF with e.g

abistruct.py convert FILE.cif

spinat with 0 0 4 on the magnetic atom positions as starting magnetic moments (I hope this is correctly understood) spinat is a [3, natom] array so you have to match the initial atomic magnetization with the atomic site as specified by xred or xcart. Note also that Abinit supports AFM symmetries as...

Also, this tutorial calculates the Eliashberg function (alpha^2F and lambda), whereas I want the matrix elements of the electron-phonon coupling g_mnv(k,q) The anaddb implementation is mainly designed for metals (conventional superconductors or transport properties in the normal metallic state with...

I believe I imposed ASR. The Gamma point itself is stable, but not wavevectors near it. Here's my anaddb input file: This may be an artefact of the Fourier interpolation if the DFPT q-mesh is too coarse and/or you are dealing with tricky systems. A possibile solution (not the most elegant, I would ...

Well, it's difficult to suggest how to address the problem without looking at your input file.
I hope you are using paral_kgb = 1 with band/fft/kpoint parallelism because the default eigensolver (conjugate gradient, paral_kgb=0) can only distribute memory in k-space

it mentions that the DOJO Report and Hint explanations could be found at the end of each psp file. I looked at the end of several psp8 files from pseudodojo The doc is outdated. The hints were stored at the the end of the psp8 file in the first version of the PseudoDojo Then we decided to store the...

Hi Gabriel, I think that with_debug_flavor="paranoid" activates compiler options to trap SIGFPE and the lhs of the condition: tsec(1tsec(1)-tcpu_last>two may trigger an exception. Can you try this patch? diff --git a/src/56_io_mpi/m_exit.F90 b/src/56_io_mpi/m_exit.F90 index c06b42018..8256cdec0 1006...

The code stops at the level of the parser hence it does not enter the SCF cycle. As mentioned in the error message: Found the token NPSPALCH in the input file. This name is not one of the registered input variable names (see https://www.abinit.org/doc). NPSPALCH is an internal variable (the name sta...

I confirm that the bug in the write statement has been fixed in Abinit9. I'd like to create a page on the yambo website with the procedure to read the WFs from the abinit code (and thus which are the needed flags for the abinit configure). I would suggest to wait for the release of Abinit9 as severa...

Dear Davide, for the interface of abinit with yambo I need the wave-functions printed in NETCD format in abinit 8.10 To activate the output of the WFK (DEN, POT) in netcdf format, set iomode to 3 in the input file. See also the documentation: https://docs.abinit.org/variables/dev/#iomode By default,...

Hi Joe, Can I move directory "16_hideleave" to earlier in the build chain? m_xmpi is a low-level module, a tiny wrapper around the MPI library. In principle, m_xmpi should not use other Abinit modules except for basic stuff such as defs_basis and m_profiling_abi. Moving m_errors below 12_hide_mpi wi...

What are the steps to installing netcdf programs or configuring my abinit to use/create netcdf files? Use: ./configure --with-trio-flavor="netcdf" OTHER_OPTIONS to activate the internal netcdf library. At the end of the configuration, you should see that the internal netcdf fallback has b...

The error message given in config.log configure:23078: checking whether the Fortran Compiler supports MPI configure:23332: gfortran -o conftest -g -ffree-line-length-none conftest.F90 -L/usr/lib/gcc/x86_64-linux-gnu/5 -L/usr/lib/gcc/x86_64-linux-gnu/5/../../../x86_64-linux-gnu -L/usr/lib/gcc/x86_64-...

The GSR is a netcdf file that is produced automatically by the code at the end of the ground-state calculation provided one has compiled Abinit with netcdf support. The easiest way to activate netcdf support consists in using ./configure --with-trio-flavor="netcdf" [OTHER_OPTIONS] when con...

So, I'm not sure compiling using int64 is the solution. May be more MPI instances is the solution ? I mean, the problem may be an out of memory one ? Right, compiling with int64 is not the recommended solution. The calculation is relatively large but some dimensions scale with the number of MPI pro...

A similar problem has been reported here

viewtopic.php?f=19&t=3935

For the time being, one has to comment that part of the code.
The issue will be solved in the next release.

Perhaps the bug is triggered by one of the bigdft files.
Could you try to compile without bigdft to see if compilation completes successfully?

https://docs.abinit.org/variables/gstate/#natsph

See also prtdos 3 (https://docs.abinit.org/variables/files/#prtdos)
and the AbiPy post-processing tools

https://abinit.github.io/abipy/gallery/ ... bands.html

https://nbviewer.jupyter.org/github/abi ... ands.ipynb

Is it ok or is support for levmar deprecated? Levmar is only used in a specialized section of the GW code. 99.9% of the Abinit features do not rely on this piece of code. When I compile abinit 8.8.4 with levmar 2.6, I got some error message about calling_levmar.c and build fail. So, I modify callin...

Last resort (but you should really test that this gives identical results) is to go modify the DDB file by hand, to enforce nkpt=64. Alternatively, one can use the --nostrict option to disable the check: mrgddb --help Usage: mrgddb Interactive prompt. mrgddb < run.files Read arguments from run.file...

Because the stress is a symmetric tensor thus 12 == 21 etc

I would expect the energy in dataset 2 should be almost the same as the converged value even in the first few iterations. However this is not the case. As expected... The initial Hamiltonian is built with the previous (converged) density but the **wavefunctions** are initialized with random numbers...

Try to pass

FCFLAGS="-g -O2 --free-line-length-none"

to configure.
`-mtune=native -march=native` are producing instructions that not supported by your CPU.