[gpaw-users] meta-gga question

[Glen Jenness]

Ask,
Here you go.  The *.out file has all the stdout and stderr information.
 The test system is a Rh (111) with an adsorbed CO (which is my go to test
system), however, I opted to test with M06L as my stand in meta-GGA, as
GPAW automatically handles using the PBE setups for this functional.

We can see at the end that lcao mode results in an assertion error:

GPAW CLEANUP (node 2): <type 'exceptions.AssertionError'> occurred.
 Calling MPI_Abort!
    return self._calc.get_potential_energy(self)
  File
"/home/vlachos/glenjenness/lib/lib/python2.7/site-packages/gpaw/aseinterface.py",
line 38, in get_potential_energy
    self.calculate(atoms, converge=True)
  File
"/home/vlachos/glenjenness/lib/lib/python2.7/site-packages/gpaw/paw.py",
line 230, in calculate
    self.initialize(atoms)
  File
"/home/vlachos/glenjenness/lib/lib/python2.7/site-packages/gpaw/paw.py",
line 358, in initialize
    assert mode != 'lcao'
AssertionError
GPAW CLEANUP (node 12): <type 'exceptions.AssertionError'> occurred.
 Calling MPI_Abort!

Changing the calculator to finite difference mode does make it run, however
my SCF does go a bit crazy.

Glen


On Tue, Oct 1, 2013 at 8:00 PM, Ask Hjorth Larsen <asklarsen at gmail.com>wrote:

> Hi
>
> Please send input script, stdout and stderr.
>
> Regards
> Ask
> El 01/10/2013 20:03, "Glen Jenness" <glenjenness at gmail.com> escribió:
>
>> Dear GPAW users,
>> I am looking to do some M06-2X calculations, and from my understanding of
>> LibXC, this option is available in GPAW.  I am mainly interested in cluster
>> calculations.  My questions are:
>>
>> 1)  Are the meta-gga's available for lcao mode?  From my playing around,
>> I got an assertion error for lcao mode, so I assume that these functionals
>> are only available for fd mode, but I'd like a confirmation on this.
>>
>> 2)  For the underlying setups, can anyone comment on whether or not a
>> meta-gga specific PAW needs to be generated?  Or can I just "cheat" it with
>> using the PBE setups?  And am I correct in assuming that I'd have to
>> specify it with xc='HYB_MGGA_M06_2X'?
>>
>> 3)  For the EXX terms, are these available for periodic systems?  The
>> page states that EXX is implemented for periodic systems, but needs
>> testing, in addition to stating that the information on this page is out of
>> date.  This is more of a general wondering on my part as my periodic system
>> is WAY to large to consider doing a hybrid.
>>
>> Thanks!
>> Glen
>>
>> --
>> Dr. Glen Jenness
>> Catalysis Center for Energy Innovation (CCEI)
>> University of Delaware
>>
>> _______________________________________________
>> gpaw-users mailing list
>> gpaw-users at listserv.fysik.dtu.dk
>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>>
>


-- 
Dr. Glen Jenness
Catalysis Center for Energy Innovation (CCEI)
University of Delaware
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20131001/60acefec/attachment-0001.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rhodium.py
Type: application/octet-stream
Size: 1158 bytes
Desc: not available
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20131001/60acefec/attachment-0002.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: rhodium_16.out
Type: application/octet-stream
Size: 15388 bytes
Desc: not available
URL: <http://listserv.fysik.dtu.dk/pipermail/gpaw-users/attachments/20131001/60acefec/attachment-0003.obj>