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

[Jens Jørgen Mortensen]

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
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