[gpaw-users] Hybrid XC in PW

[Jens Jørgen Mortensen]

On 7/30/21 11:36 AM, Ali Malik via gpaw-users wrote:
> Dear All,
> 
> Is it possible to do Hybrid calculation in PW ((non) self-consistently ) 
> mode? I run into error with only Gamma point calculation for a molecule. 
> With FD mode, GPAW does not complain.

Yes.  Use the gpaw.hybrids.eigenvalues.non_self_consistent_eigenvalues() 
function:

 
https://wiki.fysik.dtu.dk/gpaw/documentation/xc/exx.html#gpaw.hybrids.eigenvalues.non_self_consistent_eigenvalues

There is an example here:

     https://wiki.fysik.dtu.dk/gpaw/tutorials/pbe0/pbe0.html

Jens Jørgen

> /
> /
> 
> */Script/*/:
> //atoms = m/
> 
> Dear All,
> 
> Is it possible to do Hybrid calculation in PW ((non) self-consistently ) 
> mode? I run into error with only Gamma point calculation for a molecule. 
> With FD mode, GPAW does not complain.
> 
> /olecule("H2", vacuum=5)//
> //calc = GPAW(mode=PW(350), xc="PBE0", txt="hybrid.txt")/
> 
> /atoms.calc=calc//
> //atoms.get_potential_energy()/
> 
> *Traceback:*
> 
> /[am77cuxa at logc0004 hbrid_run_test]$ mpiexec -n 1 gpaw python run.py //
> //Traceback (most recent call last)://
> //  File "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/bin/gpaw", line 
> 33, in <module>//
> //    sys.exit(load_entry_point('gpaw==21.1.0', 'console_scripts', 
> 'gpaw')())//
> //  File 
> "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/lib/python3.9/site-packages/gpaw/cli/main.py", 
> line 80, in main//
> //    ase_main('gpaw', 'GPAW command-line tool', __version__,//
> //  File 
> "/home/am77cuxa/.local/lib/python3.9/site-packages/ase/cli/main.py", 
> line 103, in main//
> //    f(args)//
> //  File 
> "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/lib/python3.9/site-packages/gpaw/cli/python.py", 
> line 34, in run//
> //    runpy.run_path(args.arguments[0], run_name='__main__')//
> //  File 
> "/shared/apps/.intel/2020/.intelmpi/2020/python/3.9.0/lib/python3.9/runpy.py", 
> line 268, in run_path//
> //    return _run_module_code(code, init_globals, run_name,//
> //  File 
> "/shared/apps/.intel/2020/.intelmpi/2020/python/3.9.0/lib/python3.9/runpy.py", 
> line 97, in _run_module_code//
> //    _run_code(code, mod_globals, init_globals,//
> //  File 
> "/shared/apps/.intel/2020/.intelmpi/2020/python/3.9.0/lib/python3.9/runpy.py", 
> line 87, in _run_code//
> //    exec(code, run_globals)//
> //  File "run.py", line 10, in <module>//
> //    atoms.get_potential_energy()//
> //  File 
> "/home/am77cuxa/.local/lib/python3.9/site-packages/ase/atoms.py", line 
> 733, in get_potential_energy//
> //    energy = self._calc.get_potential_energy(self)//
> //  File 
> "/home/am77cuxa/.local/lib/python3.9/site-packages/ase/calculators/calculator.py", 
> line 708, in get_potential_energy//
> //    energy = self.get_property('energy', atoms)//
> //  File 
> "/home/am77cuxa/.local/lib/python3.9/site-packages/ase/calculators/calculator.py", 
> line 736, in get_property//
> //    self.calculate(atoms, [name], system_changes)//
> //  File 
> "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/lib/python3.9/site-packages/gpaw/calculator.py", 
> line 324, in calculate//
> //    for _ in self.icalculate(atoms, properties, system_changes)://
> //  File 
> "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/lib/python3.9/site-packages/gpaw/calculator.py", 
> line 345, in icalculate//
> //    self.initialize(atoms)//
> //  File 
> "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/lib/python3.9/site-packages/gpaw/calculator.py", 
> line 799, in initialize//
> //    xc.initialize(self.density, self.hamiltonian, self.wfs)//
> //  File 
> "/home/groups/da_mm/apps/gpaw_intel2020/21.1.0/lib/python3.9/site-packages/gpaw/xc/hybrid.py", 
> line 194, in initialize//
> //    use_charge_center = hamiltonian.poisson.use_charge_center//
> //AttributeError: 'ReciprocalSpacePoissonSolver' object has no attribute 
> 'use_charge_center'/*
> *
> 
> Best regards,
> Ali
> 
> 
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