[ase-users] Update to abinit calculator

[Ask Hjorth Larsen]

Hi Emmanuel

Has this been taken care of yet?  I recommend using gitlab for these
things because it will be very tricky to merge by hand.

Best regards
Ask

2016-07-28 16:18 GMT+02:00 Emmanuel FARHI via ase-users
<ase-users at listserv.fysik.dtu.dk>:
> Hello,
>
> I have updated the calculators/abinit.py so that it can use the PAW/XML
> format, from e.g. JTH from http://www.abinit.org/downloads/PAW2.
>
> This requires e.g. Abinit version 8, compiled with with libXC, e.g. with:
>
> ./configure --enable-mpi CC=mpicc CXX=mpicxx FC=mpif90
> --enable-64bit-flags=yes --enable-mpi-io="yes" --with-fft-flavor="fftw3"
> --enable-openmp --enable-optim --with-trio-flavor="netcdf"
> --with-dft-flavor="libxc"
>
> In order to be able to treat large supercells for phonon calculations, the
> following changes are also required in abinit/src:
>
> 77_ddb/mblktyp1.F90 77_ddb/mblktyp5.F90 66_wfs/m_esymm.F90
> 72_response/m_ddb.F90 66_wfs/m_esymm.F90: update: msym=10368
>
> 57_iovars/invars0.F90: update: maxnsym=10368
>
> The ASE calculator is attached.
>
> Cheers, Emmanuel.
>
>
> --
> Emmanuel FARHI,www.ill.eu/computing/people/emmanuel-farhi \|/ ____ \|/
> CS-Group ILL4/221, Institut Laue-Langevin (ILL) Grenoble  ~@-/ oO \-@~
> 71 av des Martyrs,CS 20156,38042 Grenoble Cedex 9,France  /_( \__/ )_\
> Work :Tel (33/0) 4 76 20 71 35. Fax (33/0) 4 76 48 39 06     \__U_/
>
>
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