[gpaw-users] about PAW datasets for rare earth elements

[Jens Jørgen Mortensen]

On 08/19/2018 02:16 PM, shijm89 wrote:
> Dear Jens Jørgen,
> when I use the command
> gpaw dataset Pr -P 5s,6s,5p,6p,5d,2.2d,4f,0.4f,G -r 
> 2.95,2.65,2.30,2.05 -0 5,2.00 -sw -f PBE
> to generate the PAW data of Pr.
> A error occured.
> gpaw/atom/aeatom.py:297: RuntimeWarning: invaild value encountered in 
> double_scalars
> ag=np.exp(-(-2 * e)**0.5 * (r_g[gmax - 2]-r_g[gmax -1]))

What version of NumPy do you have?  I have 1.15 and that works OK.

Jens Jørgen

> I tried gpaw 1.3.1, 1.4.0 and 1.4.1b1. Same error occured.
> Could you kindly give me a hint on this?
> On 06/13/2018 09:01 AM, shijm89 wrote:
>> Dear Jens Jørgen
>> Thank you for your help on my problem before.
>> Could you kindly give me the experimental PAW datasets?
>
> You can generate them by running these commands:
>
>    gpaw dataset La -P 5s,6s,5p,6p,5d,3.2d,4f,0.4f,G -r 
> 2.60,3.05,3.15,2.45 -0 5,2.35 -sw -f PBE
>    gpaw dataset Ce -P 5s,6s,5p,6p,5d,0.2d,4f,0.7f,G -r 
> 2.60,3.25,2.60,2.35 -0 5,2.15 -sw -f PBE
>    gpaw dataset Pr -P 5s,6s,5p,6p,5d,2.2d,4f,0.4f,G -r 
> 2.95,2.65,2.30,2.05 -0 5,2.00 -sw -f PBE
>    gpaw dataset Nd -P 5s,6s,5p,6p,5d,3.8d,4f,-0.2f,G -r 
> 2.80,2.30,2.10,2.15 -0 5,1.90 -sw -f PBE
>    gpaw dataset Pm -P 5s,6s,5p,6p,5d,1.7d,4f,-0.3f,G -r 
> 1.95,2.80,2.95,2.25 -0 5,1.95 -sw -f PBE
>    gpaw dataset Sm -P 5s,6s,5p,6p,5d,2.6d,4f,-0.2f,G -r 
> 2.40,3.15,2.70,3.15 -0 5,2.15 -sw -f PBE
>    gpaw dataset Eu -P 5s,6s,5p,6p,5d,3.6d,4f,0.3f,G -r 
> 3.15,3.10,3.05,2.85 -0 5,2.65 -sw -f PBE
>    gpaw dataset Gd -P 5s,6s,5p,6p,5d,1.9d,4f,1.0f,G -r 
> 2.95,2.55,2.50,2.65 -0 5,2.45 -sw -f PBE
>    gpaw dataset Tb -P 5s,6s,5p,6p,5d,4.1d,4f,0.6f,G -r 
> 2.45,2.95,2.80,2.65 -0 5,2.20 -sw -f PBE
>    gpaw dataset Dy -P 5s,6s,5p,6p,5d,2.5d,4f,0.7f,G -r 
> 2.70,3.35,2.90,3.10 -0 5,2.50 -sw -f PBE
>    gpaw dataset Ho -P 5s,6s,5p,6p,5d,0.9d,4f,-0.3f,G -r 
> 2.35,3.15,3.00,3.35 -0 5,2.25 -sw -f PBE
>    gpaw dataset Er -P 5s,6s,5p,6p,5d,0.8d,4f,0.0f,G -r 
> 2.75,2.85,2.55,3.00 -0 5,2.30 -sw -f PBE
>    gpaw dataset Tm -P 5s,6s,5p,6p,5d,2.2d,4f,4.3f,G -r 
> 2.70,2.90,3.20,2.65 -0 5,2.15 -sw -f PBE
>    gpaw dataset Yb -P 5s,6s,5p,6p,5d,4.3d,4f,0.1f,G -r 
> 2.80,3.00,2.60,2.80 -0 5,2.15 -sw -f PBE
>    gpaw dataset Lu -P 5s,6s,5p,6p,5d,-1.1d,4f,-0.7f,G -r 
> 2.65,2.70,2.75,2.55 -0 5,2.30 -sw -f PBE
>
> You need latest master or version 1.4.0 with this small change:
>
> https://gitlab.com/gpaw/gpaw/commit/34058482
>
> Jens Jørgen
>
>> Regards,
>> Merrick
>> On 05/30/2018 03:36 PM, shijm89 via gpaw-users wrote:
>> > Hi
>> > I'm interested in doing some calculations involving rare earth elements. 
>>
>> > I found there is no PAW setup for these element, so I tried generating
>> > setups by myself.
>> > I tried
>> > gpaw dataset La -f PBE -s -w
>> > and
>> > gpaw dataset Ce -f PBE -s -w
>> > I did get setups file with no error.
>> > But after I calculated the lattice constant of La and Ce, I found that
>> > the results are not so close to expremental data.
>> > Is this because the setups are not valid?
>> What experimental data did you compare to?
>> > Or did I do somethings wrong?
>> > How can I get some valid setups for REM?
>> > I found a paper which gives PAW datasets for REMs, is it possible to
>> > use them in GPAW?
>> I don't think so.
>> > Accurate projected augmented wave (PAW) datasets for rare-earth
>> > elements (RE=La-Lu)
>> > http://www.vlab.msi.umn.edu/resources/repaw/index.shtml
>> That link does not work for me.  Here are some calculations for
>> RE-nitrides you could compare to:
>> http://dx.doi.org/10.1016/j.commatsci.2014.07.030
>> I also have some experimental PAW datasets I could give you if you want.
>> Jens Jørgen
>> > Regards,
>> > Merrick
>> >
>> >
>> > _______________________________________________
>> > gpaw-users mailing list
>> > gpaw-users at listserv.fysik.dtu.dk
>> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>

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