[ase-users] Update to abinit calculator

[Emmanuel FARHI]

Hello Ask,

yes this is now merged in the master ASE branch.

The compilation options and changes in ABINIT are of course not part of 
ASE. BTW, the ABINIT 8 has currently a bug which prevents its use with 
MPI. I recommend to stick to version 7.10.5 which works nicely.

Thanks for looking at the emails !

Emmanuel.


On 10/02/2016 08:11 PM, Ask Hjorth Larsen wrote:
> 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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-- 
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_/