[gpaw-users] non self-consitent calculation with PBE0

[Mathias Ljungberg]

Hi,

It seems the following script cannot parallelize over k-points (nor  
bands). When I tried it with 2 processors I got the error message below.

Mathias


******
from ase.structure import bulk
from gpaw import GPAW, FermiDirac
from gpaw.xc.tools import vxc
from gpaw.xc.hybridk import HybridXC

a=5.43
k=4

si = bulk('Si', 'diamond', a)
si.calc = GPAW(kpts=(k, k, k),
                xc='PBE',
                gpts=(20, 20, 20),
                occupations=FermiDirac(0.01),
                parallel={'domain': 1},
                txt='Si-PBE.txt' )

si.get_potential_energy()

si.calc.write('Si-PBE.gpw', mode='all')

pbe0 = HybridXC('PBE0', alpha=5.0)

calc = GPAW('Si-PBE.gpw',txt='Si-PBE0.txt', parallel={'domain':1})

print vxc(calc, pbe0) - vxc(calc, 'PBE')


***********

  Traceback (most recent call last):
   File "si_non_scf_PBE0.py", line 9, in ?
     print vxc(calc, pbe0) - vxc(calc, 'PBE')
   File "/home/m/mathiasl/pfs/gpaw_devel/gpaw/gpaw/xc/tools.py", line  
60, in vxc
     vxc_un += xc.exx_skn[0]
ValueError    vxc_un += xc.exx_skn[0]
: shape mismatch: objects cannot be broadcast to a single shape

************





On May 17, 2011, at 5:30 PM, Mathias Ljungberg wrote:

> Hi,
>
> Thanks for the answer, I'll try more k-points if I manage to get the
> calculation running.I have another question: if I use the vxc function
> to get the difference of eigenvalues like below, how can I calculate
> the new fermi level?
>
> pbe0 = HybridXC('PBE0', alpha=5.0)
> de_kn = vxc(calc, pbe0) - vxc(calc, 'PBE')
>
>
> Mathias
>
>
> On May 17, 2011, at 1:08 PM, Thomas Olsen wrote:
>
>> Hi
>>
>> I think in general you need a denser k-point sampling for EXX
>> calculations compared to local functionals. 6x6 may be enough, but I
>> would test an increased sampling (perhaps 10x10) afterwards.
>>
>> You should parallelize the calculation over ibz kpoints as usual.
>>
>> BR
>> Thomas
>>
>>
>> On Tue, 2011-05-17 at 12:46 +0200, Mathias Ljungberg wrote:
>>> Hello,
>>>
>>> I want to attempt a non self-consistent calculation of PBE0
>>> eigenvalues of CO adsorbed on a Ni slab. My unit cell is (4.98,  
>>> 4.98,
>>> 17.28) and I have 20 atoms with 180 electrons. I use 6x6x1 kpoints
>>> which give 12 kpoints in the IBZ. Is this feasible and in that case
>>> what parallelization options should I use?
>>>
>>> Best Regards,
>>> Mathias Ljungberg
>>>
>>> _______________________________________________
>>> gpaw-users mailing list
>>> gpaw-users at listserv.fysik.dtu.dk
>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>
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