[gpaw-users] Setup generation for rare-earth metals

[Jens Jørgen Mortensen]

On 21-12-2011 14:28, Lars Smykalla wrote:
> Is there maybe also a new version of the basis set generator for the
> lcao-mode which works with rare-earth metals?

No.

Jens Jørgen

> I tried
> $ gpaw-basis -f PBE -t dzp Lu
>
> and get this:
>
> ...
> File "/usr/local/lib/python2.7/dist-packages/gpaw/atom/basis.py", line
> 127, in __init__
>       **parameters[generator.symbol])
> KeyError: 'Lu'
>
>
> Best regards,
> Lars
>
>
> Am 23.11.2011, 16:00 Uhr, schrieb Jens Jørgen Mortensen
> <jensj at fysik.dtu.dk>:
>
>> On 23-11-2011 14:42, Lars Smykalla wrote:
>>> Thank you,
>>>
>>> I installed the latest development versions of GPAW and ASE and tried it
>>> with gen2.
>>> The setup-file is generated.
>>>
>>> When I also try with options "-p -l spdfg", I got at the end the message
>>> "no tau!!!!!!!!!!!".
>> This program is still work in progress ...  No tau means that the XML
>> file doesn't contain the kinetic energy density, so it can't be used for
>> Meta-GGA.
>>
>>> I read that since version 0.4 "Experimental LDA+U code added.". Is LDA+U
>>> still experimental or already working fine?
>> I think it works.  Maybe someone could write some documentation?
>>
>> See also:
>>
>>     http://jcp.aip.org/resource/1/jcpsa6/v133/i14/p144708_s1
>>
>> Jens Jørgen
>>
>>> Lars
>>>
>>>
>>>
>>> Am 23.11.2011, 09:01 Uhr, schrieb Jens Jørgen Mortensen
>>> <jensj at fysik.dtu.dk>:
>>>
>>>> On 22-11-2011 21:19, Nichols A. Romero wrote:
>>>>> Lars,
>>>>>
>>>>> I don't think any GPAW user/developer has generated set-ups for
>>>>> rare-earth metals.
>>>>> My guess is that DFT would give poor results for these elements as
>>>>> they
>>>>> are likely to be strongly-correlated with f orbitals. You will likely
>>>>> to need
>>>>> LDA+U to get anything reasonable. This of course doesn't explain why
>>>>> the
>>>>> pseudopotential generator is failing.
>>>> I'm working on a new setup generator that is more robust.  It requires
>>>> latest development version of GPAW (revision 8560).  Try this:
>>>>
>>>>      $ alias gen2="python path/to/gpaw-source/gpaw/atom/generator2.py"
>>>>      $ gen2 Lu -P 5s,6s,5p,p,5d,d -r 2.5
>>>>
>>>> or
>>>>
>>>>      $ gen2 Lu -P 5s,6s,5p,p,5d,d -r 2.5 -p -l spdfg
>>>>
>>>> to see what you are doing.  Add "-s --no-check" to do a
>>>> scalar-relativistic calculation and "-w" to write the PAW-setup file.
>>>> I
>>>> don't have any experience with Lanthanides, so I don't know if it is
>>>> any
>>>> good!
>>>>
>>>> Jens Jørgen
>>>>
>>>>> Have your tried using the SVN version of GPAW instead of the last
>>>>> official
>>>>> release?
>>>>>
>>>>>
>>>>> Nichols A. Romero, Ph.D.
>>>>> Argonne Leadership Computing Facility
>>>>> Argonne National Laboratory
>>>>> Building 240 Room 2-127
>>>>> 9700 South Cass Avenue
>>>>> Argonne, IL 60490
>>>>> (630) 252-3441
>>>>>
>>>>>
>>>>> ----- Original Message -----
>>>>> From: "Lars Smykalla"<lars.smykalla at physik.tu-chemnitz.de>
>>>>> To: gpaw-users at listserv.fysik.dtu.dk
>>>>> Sent: Tuesday, November 22, 2011 12:31:20 PM
>>>>> Subject: [gpaw-users] Setup generation for rare-earth metals
>>>>>
>>>>> Hi,
>>>>>
>>>>> I'm new at using gpaw and I want to calculate a system which includes
>>>>> Lutetium. As the standard setup file does not include rare-earth
>>>>> metals, I
>>>>> tried to generate the setup with 'gpaw-setup Lu'. The problem is this
>>>>> always fails giving me the message:
>>>>>
>>>>> "Scalar-relativistic atomic LDA calculation for Lu (Lutetium, Z=71)
>>>>> 900 radial gridpoints.
>>>>> |------------------------------------------------|
>>>>>         Problem with initial electron density guess!  Try to run the
>>>>> program
>>>>>         with the '-nw' option (non-scalar-relativistic calculation +
>>>>> write
>>>>>         density) and then try again without the '-n' option (this will
>>>>>         generate a good initial guess for the density)."
>>>>>
>>>>>
>>>>> The advise does not help. So, can someone please tell me what to do or
>>>>>     from where to get the setup-files of rare-earth metals?
>>>>>
>>>>>
>>>>> Thanks,
>>>>> Lars
>>>>> _______________________________________________
>>>>> gpaw-users mailing list
>>>>> gpaw-users at listserv.fysik.dtu.dk
>>>>> https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
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>>>>> gpaw-users mailing list
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