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

Mon Aug 20 10:13:40 CEST 2018

Thank you for your reply.

I had 1.14 before,
but after I upgraded the numpy to 1.15.
still same error occured.

here are the details about my gpaw

python-2.7.12            /usr/bin/python
gpaw-1.4.0               /home/asus/.local/lib/python2.7/site-packages/gpaw/
ase-3.16.2               /home/asus/.local/lib/python2.7/site-packages/ase/
numpy-1.15.0             /usr/local/lib/python2.7/dist-packages/numpy/
scipy-1.0.1              /home/asus/mylib/lib/python2.7/site-packages/scipy-1.0.1-py2.7-linux-x86_64.egg/scipy/
_gpaw                    /home/asus/.local/lib/python2.7/site-packages/_gpaw.so
parallel                 /home/asus/.local/bin/gpaw-python
FFTW                     yes
scalapack                no
libvdwxc                 no
PAW-datasets             1: /usr/local/share/gpaw-setups
                         2: /usr/share/gpaw-setups

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 
> 
> 
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