ABINIT Discussion Forums

Hi, In Abinit 9, the fallbacks need to be compiled separately. From the top abinit directory, you would do something like cd fallbacks tar -xf abinit-fallbacks-9.0.tar.gz cd abinit-fallbacks-9.0.2 mkdir build cd build ../configure CC=mpicc CXX=mpicxx FC=mpif90 --disable-libpsml --disable-xmlf90 --di...

For future readers, I would summarize my configuration as follow. My .ac9 file looks like this: # MPI support with_mpi="/usr/local/" # HDF5 with_hdf5="/Users/Antonius/Work/Software/Abinit/abinit-gitlab/fallbacks/abinit-fallbacks-9.0.2/build5/install/hdf5/default" # NetCDF with_netcdf="/Users/Antoniu...

I did try this, but that resulted in a different segfault coming from somewhere in the linear algebra libraries. Initially I had decided that wasn't the real source of the bug. Using linalg from fallback didn't solve it either. However, fixing exit_check AND using linalg from the fallbacks did solve...

Dear all, I’m having trouble getting Abinit 9.0.2 to work on Mac OS 10.15 - Catalina. I can compile the code, but every test segfaults with the message Program received signal SIGFPE: Floating-point exception - erroneous arithmetic operation. I’m doing a minimal build with the following .ac9 file: w...

I realized the problem was linked to fft parallelism, and arises for all fft libraries I've tried. So the work-around is to set npfft=1.

I am trying to take advantage of openmp parallelism to circumvent this limitation, but that's another story...

So I have been playing with various parameters to alter the SCF cycle and try to work around the bug, without success. Here I wanted to give a small update. When I increase the convergence criterion tolvrs, I see that the error in V2res builds up progressively from one iteration to the next. This me...

Yes, I tried compiling with Netlib and the gnu compilers, but the result is the same.

Dear all, I’ve encountered this problem several times. During molecular dynamics, the SCF cycles degrades at each iteration, and at some point, the SCF cycle no longer converges for the remaining iterations (see image). However, restarting the molecular dynamics from the last non-converging step sta...

I suggest using the ElectronPhononCoupling module to compute the temperature dependence of the eigenvalues or their broadening. It works with very large set of data.

Indeed, removing the "-xHost" flag solved the problem. Overall, the SCF cycle is now faster (requires less steps) and no longer deteriorates.

Thank you very much!

Yes, here is the output file of one such calculation. This is a 2D system, but I've seen this problem happening with bulk systems as well. I did not specify any optimization flag, so I'm using the default optimization level "-O2". Here are the flags listed by doing "grep FCFLAGS confi...

Dear all, I systematically encounter a problem during structural relaxations. It happens for every kind of relaxations, e.g. optcell=0 and ionmov=7, and for every SCF procedure, e.g. iscf=17. As the algorithm proceeds through the molecular dynamics steps, the SCF cycle takes more and more steps to c...

Hi everyone, It came to my attention that the EIG.nc files do not contain the information on the occupations at each k-points. Although this information is present in the GSR.nc file, I think it would be logical to have it in the EIG.nc file too, so that it contains a minimal but complete descriptio...

The problem comes from the fft grid being recomputed as the cell parameters change during optimization. The specific values for your unit cell and ecut are pathological for some reason. I don't know how to fix it completely, but there is a way around. Try increasing the value of ecut. Since ecut dic...

That recipe doesn't work for me. I get the same Undefined symbols errors as mentioned above. I used a fresh installation of the following package with homebrew: gcc: stable 5.1.0 (bottled) open-mpi: stable 1.8.4 (bottled) fftw: stable 3.3.4 (bottled) homebrew/dupes/lapack: stable 3.5.0 (bottled) hom...

So I finally managed to solve all the various problems (because platform-specific questions means that we are dealing with several problems at once). Here are my instructions to build abinit on a macbook with gcc: 1) Specify “FCFLAGS=‘-O2 -g’ . This is to avoid having -march=native in the flags, whi...

Hi Jean-Mi, 1) Concerning the use of binutils, the defaut version (2.24) installed by MacPorts does not contain as nor ld. Can you force the installation of these components? The same goes for Homebrew’s binutil (2.25). Rumour has it that these can not be built on Darwin. My own attempts to build as...

Indeed, the problem lies with the gcc versions I'm able to get on my Mac. However, all the methods I have found elsewhere to circumvent this problem seem not to work with Abinit... As for the solutions you propose, Using Clang compilers The clang gcc compilers provided by Apple do not include gfortr...

Dear all, This issue has been discussed here and there on the forum, but I find no satisfactory answer to the problem. Upon compiling Abinit (libxc+netcdf) with gcc-4.9 and openmpi on a Macbook Pro (Intel Core i7 processor), the build fails with a series of errors like /var/folders/_0/7xntnmw90qzd28...

I have a quick workaround. You don't actually need ncgen3 to run abinit with netCDF.
In the build directory, simply edit
fallbacks/sources/netcdf-4.1.1/Makefile : l 336

And the rest should go smoothly.

Hi sunnyone, First, you should make sure that all parameters are converged in your calculation. These parameters include the k-point grid, the number of bands in sigma, the number of bands in the screening, the size of the dielectric matrix, ... This is not simple since the parameters are inter-depe...

Dear developers, I am experiencing a bug with trunk/7.4.0-public (revno 434), which does not trigger with the last release version abinit-7.2.2. Using the Intel MPI "mvapich2/1.6", I cannot run the test v5_35 in parallel on 2 processors. It crashes somewhere during the MPI setup, right aft...

The reported memory usage is only accurate for the ground-state part of the code. The GW part uses much more memory due to the dielectric matrix, but its memory consumption is usually not reported (there is room for improvement here...)
You can reduce the memory needs with gwmem.

Yes, you're right! As a matter of fact, this is also the cause of an other bug I had notice, but did not report (shame on me!) In contour deformation g0w0, using nfreqim > 29 causes an imaginary frequency to be dropped, and the result is erroneous. Anyway, here is a quick fix. In 70_gw/m_screening.F...

Just to make sure, we are talking about analytical continuation of Sigma to the complex plane, as in the example v67mbpt/t02.in, and not analytical continuation of the screening, for a contour deformation G0W0 calculation, as in example "v5/t71.in". Indeed, in the example, a plasmon-pole m...