ABINIT Discussion Forums

The depreciated message does not mean the compilation is stuck. Depending on the file it is actually compiling, the compilation can be long if many optimizations are required. To solve the issue, you can compile by hand the file with less or no optimization. Run make when it gets stuck kill the proc...

Hi, If you just want the lapack fallback, then you should directly use the atlas or lapack or mkl or acml or ... libraries installed on your computer/cluster. You should not need this "pluging" anyways. For libxc you can find all previous versionx on their website, and I'm sure you can do ...

if you use the prtden -1 option, you should have 2 files named logprefix_DEN_0000 and _DEN_0001 in a script you can find the last one with ls -rt logprefix_DEN_0* | tail -n 1 then you move or better make a symbolic link from you inputprefix_DEN to this file whith ln -s inputprefix_DEN "your las...

If you cannot terminate a full SCF calculation because of time issue, you can check the input variable chkexit ifyou want to kill a job properly by hand (meaning writing the WFK and DEN files before termination) Or you can also make use of prtden with a negative value (-1) to print after each SCF st...

Please send your configuration file (how you run ./configure) and the log file of abinit.

as a comment to the reply of Jordan, instead of writing yet another software to display band structures, Abipy is able to plot phonon band structures directly from the PHBST.nc file. I did not mean to write a new software but to use your own (not the one in Abinit) software like grace, gnuplot, lat...

Hello First, it seems that you use GCC 4.4 which is no more supported. Please consider to upgrade to a more recent compiler like GCC4.8 or GCC4.9. Check your modules to find out what is available (module avail) Second, consider to configure with ./configure --enable-mpi --with-mpi-prefix=/opt/ibm/pl...

I won't be very helpful but I would recommend to use your own plotting software to plot the band structure. After running anaddb, you should have a file with the suffix .freqs If you add as a first column in this file, a column index (1 2 3 4 ...) or a distance to the first qpt, you should recover t...

acell 6,6465 15,6995 6,0306 Angstrom
angdeg 90 110.961 90

rprim will be automatically generated from those input keywords

Cheers

Well the issue is that you use gfortran 4.9 with the distribution package for netcdf which is compiled with gfortran 4.8 Therefore your abinit configuration is not compatible with this netcdf package. Remove the with_netcdf_* and abinit will use the fallbacks : it will download and compile netcdf wi...

Increase the value of dilatmx in your input file.
Try something like 1.2
And read this

Cheers

Jordan

Dear Svelury, The following lines are wrong (but do not impact the configuration step), so you can safely remove them : CPPFLAGS_EXTRA="-I/usr/include/netcdf.mod" FCFLAGS_EXTRA="-I/usr/include/netcdf.mod" I would not specify any FC or CC or CXX since you use with_mpi_prefix. Abin...

I have never bought myself nodes but I usually prefer nodes with at least 3Go of memory per core (for large calculations) and cpu with large cache L2 memory. For some calculation which need a lot of memory, even if the frequency is lower having a large L2 can increase the speed of the calculation co...

This is my personal advise. For system with 100-200 atoms with let say ~10 valence electrons, you have between 1000 and 2000 bands in your problem - times 2 if the system is polarized. Then for such a system you'll need between 1 and a few dozen kpt maybe. Let assume you want to parallelize that you...

Dear Seba, For PAW, you can read Tutorial PAW1 here To sum-up : change your files.file with the .paw atomic data. Add pawecutdg (with twice your ecut value just so it runs) in your input file and run some convergence tests on this variable (pawecutdg > ecut) (also read the doc for this input variabl...

Sorry I was confusing with mentioning optcell. This is because I always put optcell=0 explicitly in my input file when I only move the ions.
But as this is the default value, you don't need it.

Jordan

Hi, This is a very common problem that many people face. Could you try to use an other linear algebra library ? use the with_linalg_flavor="" to specifies one, and with_linalg_incs + with_linalg_libs variables for more specifications (see config example files in abinit tarball) You can try...

Dear Seba,
electrons means "states"
1 Hartree = 27.118 eV

Just multiply the x axis by 27.2118 and divide the y axis by 27.2118

Cheers

Dear Seba, Your input is fine. You need at least to converge ecut, acell (the larger, the better) as in Tutorial 2. Then you need to optimize you geometry using optcell and ionmov (and some other realted to) variables (See Tutorial 3 part 4) I would not worry about jmol and rprim since you use the c...

You can find it here : http://www.abinit.org/downloads/PAW2/AT ... index.html
Indeed the links on the picture are shifted compared to the grid.

Cheers

Jordan

fhi are not meant to be opened neither on windows nor osx nor linux.
They are just data to be used during a calculation.
Nevertheless, if you really want to open those file, I suggest using notepad++ for window.

Cheers

Anaddb has symmetries implemented. But usually you have different _DDB files for your q points. Therefore you need to use mrgddb executable to merge all the _DDB files before using anaddb. If your DDB file does not include a q point that is in your anaddb input file, then it will complain. Cheers' J...

Abinit by default does not generate the symmetric atoms. It finds the symmetries using all the atoms in the unit cell.
So if you want to use the space group, you should have a look at spgroup
Or provide the full unit cell.

Cheers
Jordan

I have not tried the smaller example but the bigger one given earlier is still running on my computer and is at broyden 8 SCF iteration8. So it is much likely a architecture/compilation issue. In any case, if you can perform a few broyden step, then you can restart your calculation every time it cra...

I'm running some test. Can you tell where the code crashes ? Which broyden iteration ? Which SCF iteration ? Or does it crash at the very beginning ? Jordan EDIT : I have been running your input file with JTH pseudo on 8 cpus (nkpt 2 npband 1 bandpp 2 npfft 4) and it is still running (18th scf of th...