ABINIT Discussion Forums

Use:

--with-trio-flavor="netcdf"
--with-dft-flavor="wannier90"

For more examples, see
https://github.com/abinit/abiconfig/tre ... g/clusters

--- !ERROR src_file: m_dtset.F90 src_line: 278 mpi_rank: 0 message: | Initialization of occ, with occopt= 1 There are not enough bands to get charge balance right Action: modify input file ... (check the pseudopotential charges, the variable charge, and the declared number of bands, nband) ... You a...

http://www.pseudo-dojo.org/

Select type: NC-FR --> Norm Conserving Fully-relativistic pseudos
At present we have PBE and PBEsol in psp8 (abinit), psml and upf format.

From the below page, the density output files (_DEN) seem to be in electrons/Bohr^3. I'm just not sure if I should assume this unit is maintained in .xsf. Yes, the density is in electrons/Bohr^3 (the same units used internally in the code). Note that the lattice vectors and the atomic positions in ...

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

See also https://docs.abinit.org/variables/files/#prtdos
for the option selecting the gaussian/tetrahedron method,

I wanted to use a "manually" generated charge density instead of SCF generated charge density The easiest solution is hacking the code in the part that writes the density in real space (rhor) to file. The density is written by fftdatar_writer at the end of the SCF cycle. m Run a SCF calcu...

-bash: ./runtests.py: No such file or directory This means that runtests.py is not in your current working directory. The script is located in ~abinit/tests/ where ~abinit is your top level directory. If you are using a build directory to compile the code, you have to specify the location of the sc...

Dear Mikhail, Note that Abinit can take advantage of spatial symmetries as well as time-reversal symmetry. Actually this is the default behaviour for k-point sampling (kptopt 1) while kptopt 4 allows one to remove time-reversal symmetry when generating the IBZ. See also m K and K' are connected by T...

I was not able to reproduce the problem with the intel-based configurations we use for the test farm but I think the compilation error is due to the preprocessing done by the compiler. From your error message, it seems that one of the CPP macros used in the code goes beyond the 132 column limit of F...

mkmem is now an internal variable, it's not possible to set its value in the input file.
Use paral_kgb = 1 and nkpkpt, npband, npfft to decrease the memory requirements when
the number of MPI processes is greater than the number of k-points in the IBZ

Can you try to set `ulimit -s unlimited` before running cut3d? If the error persists, change cut3d to enforce Fortran-IO (see patch below), recompile with `make` and rerun diff --git a/src/83_cut3d/m_cut3d.F90 b/src/83_cut3d/m_cut3d.F90 index 3004f171..81e67c84 100644 --- a/src/83_cut3d/m_cut3d.F90 ...

Hi Vishank, I don't know if someone is trying to port APPA to pyqt5 but you may try to use conda to create an environment with python2.7 and pyqt4. Conda will create its own installation directory so you don't have to downgrade/reinstall the python packages already installed on your system. These ar...

A few comments on your test. First of all, your calculation is done with 4 k-points in the IBZ and the default eigenvalue solver (conjugate-gradient). The CG eigensolver is very robust but the parallelism is limited to nkpt * nsppol MPI processors. Note that the code does not stop if you run it with...

Hi Gabriel, FCFLAGS_OPTIM = -O2 -xHost xHost is a very problematic option, especially on recent intel architectures and code compiled with ifort (the compiler activates vectorization that may not behave in a deterministic way and this causes weird behaviour and/or numerical instabilities e.g. struct...

In 77_ddb/harmonic_thermo.F90:

I would suggest to look at the eigenvalues to understand what's happening.
If there are degeneracies, you may try to use tsmear and a "metallic occupation scheme.
See: http://www.abinit.org/doc/helpfiles/for ... tml#occopt

if I want to include spin orbit coupling, all I have to do is add pawspnorb 1 to my input file, right? There is no need to use different PAW datasets, or change anything else in the input file? Yes, pawspnorb 1 and nspinor 2 are enough. Unlike NC pseudos, there's no need for specialised PAW dataset...

When I run the input file without pawspnorb 1, the band structure is successfully created, so the problem seems to arise when trying to include spin-orbit coupling. The problem is not related to spin-orbit coupling but to the fact that you are using prtden=3. This option generates the _PAWDEN file ...

make install should be executed in /home/nissar/Documents/Program/abinit-8.0.8/build/src. You may need to use `sudo make install` if the executables and other files are installed in directories for which you need root privileges (this is the usual case if you haven't specified the installation direc...

From the documentation:

However, the choices ixc=1, 2, 3 and 7 are fits to the same data, from Ceperley-Alder, and are rather similar, at least for spin-unpolarized systems.

This errors is due to your package manager. Try to install atlas instead of libatlas3gf-base See also: m Note that abinit already provides an internal version of blas/lapack so you can compile the code without atlas. Having an optimized blas/lapack makes a huge difference in terms of efficiency if y...

Though I opened a build directory under abinit-8.0.8 directory and inside the build directory somehow another test directory has been created which do not have runtest.py file Right, the build directory does not contain runtests.py but the script is available in /home/nissar/Documents/Program/abini...