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McStasMcXtrace / iFit

a simple library to analyze data (with McCode and Phonons/DFT hooks). :warning: this project has been moved to https://gitlab.com/soleil-data-treatment/soleil-software-projects/remote-desktop
http://ifit.mccode.org
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Models: Sqw: phonons: support CP2K, bigDFT, Octopus, Siesta, Gulp, TurboMole ? #33

Closed farhi closed 6 years ago

farhi commented 7 years ago

ASE/CP2K requires 'cp2k_shell' to be found in the CP2K.command see https://wiki.fysik.dtu.dk/ase/ase/calculators/cp2k.html

The cp2k_shall is not part of the Debian packages. Must compile CP2K and create Debian package if this is a route to follow.

farhi commented 7 years ago

Octopus seems also a good choice. Get binaries at http://octopus-code.org/wiki/Manual:Installation#Binaries

farhi commented 7 years ago

Support for Octopus is fully functional:

Ubuntu package: http://octopus-code.org/wiki/Octopus_5.0.1 (current, linked with MPI and OpenMP)

Test in ASE:

farhi commented 7 years ago

Octopus only supports pure orthorombic structures: fcc structure are not handled as well, (a,b,c) matrix is not diagonal.

**************************** FATAL ERROR *****************************
*** Fatal Error (description follows)
*--------------------------------------------------------------------
* Non-orthogonal cells support not implemented.
farhi commented 7 years ago

Siesta can also be considered:

farhi commented 6 years ago

Octopus 5 not supported by ASE. Octopus 6.0 compilation:

farhi commented 6 years ago

Will consider not do:

farhi commented 6 years ago

Siesta easy to install:

build serial.

To build with MPI, use:

Then get pseudo potentials (LDA/GGA-TM and LDA/GGA-FHI available).

farhi commented 6 years ago

Siesta pseudo potentials Obtained using NNIN/C Pseudopotential Virtual Vault

Command used to retrieve:

These are TM potentials. No (semi core, relativistic, nonlinear)

Could also get psf files from: Abinit FHI conversion

farhi commented 6 years ago

Could try out turbomole which has an ASE calculator:

has a demo license for testing.

farhi commented 6 years ago

CP2K example with ASE

which is:

$ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt"
$ python
>>> from ase.calculators.cp2k import CP2K
>>> from ase.build import molecule
>>> calc = CP2K()
>>> atoms = molecule('H2O', calculator=calc)
>>> atoms.center(vacuum=2.0)
>>> print(atoms.get_potential_energy())
-467.191035845

But fails with:

>>> calc = CP2K()
Traceback (most recent call last):
  File "<stdin>", line 1, in <module>
  File "/usr/local/lib/python2.7/dist-packages/ase/calculators/cp2k.py", line 170, in __init__
    self._shell = Cp2kShell(self.command, self._debug)
  File "/usr/local/lib/python2.7/dist-packages/ase/calculators/cp2k.py", line 436, in __init__
    assert self.recv() == '* READY'
AssertionError

Requires fixing as MR.

Can also look at:

https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/cp2k

farhi commented 6 years ago

The CP2K works mostly, but the pseudo basis sems to be updated:

the example ends with CP2K error:

 *********************************************************************
 *** ERROR in read_gth_potential (MODULE external_potential_types) ***
 *********************************************************************

 *** The requested atomic potential <GTH-LDA> for element <H> was not ***
 *** found in the potential file <POTENTIAL>                          ***
farhi commented 6 years ago

CP2K is now version 4.1. Ubuntu 16.04 provides 2.6 (from 2015). ASE requires version 3 or newer.

farhi commented 6 years ago

CP2K 4 easy to install. Has a dependency solver (install in tools/toolchain). If works, could make a Debian package ??

farhi commented 6 years ago

Transferred into one issue per Calculator