[Pw_forum] GIPAW pseudopotentials

[Pallister, Peter]

Hi all,

I am attempting to generate a gipaw pseudopotentials, in this case for
Mg, but I am having tremendous difficulty. The wavefunctions produced
with the input below (or minute variations thereof) continuously show
discontinuities, specifically at a radius of 15bohrs. I have looked at
the previous entries in the forum on this topic as well as looked at the
tutorials available on Dr. Seitsonen's webpage and the QE summer school
media but I still cannot successfully generate one of these
pseudopotentials. Any help is greatly appreciated.

 

Below is a typical input I use for the ld1.x module:

 

&input

            title = 'Mg-oct09'

            prefix = 'Mg-oct09'

            zed = 12.0

            rel = 0

            nld = 3

            rlderiv = 5.0

            eminld = -6.0

            emaxld = -1.0

            deld = 0.01

            config = '1s2 2s2 2p6 3s2 3p-1 3d-1'

            iswitch = 3

            dft = 'PBE'

/

&inputp

            pseudotype = 1

            lloc = 2

            file_pseudopw = 'Mg.pbe-gipaw-oct09.UPF'

            file_recon = 'Mg.pbe-gipaw-oct09.recon'

            lgipaw_reconstruction = .true.

            tm = .true.

/

3

2S 1 0  2.00  0.00 1.600 1.600

2P 2 1  6.00  0.00 1.600 1.600

3D 3 2 -1.00 -0.30 1.600 1.600

 

&test

/

4

2S 1 0  2.00  0.00 1.600 1.600

3S 2 0  2.00  0.00 1.600 1.600

2P 2 1  6.00  0.00 1.600 1.600

3P 3 1 -1.00 -0.10 1.600 1.600

 

Thanks,

 

Peter Pallister

Steacie Institute for Molecular Sciences

National Research Council

Ottawa, Ontario

Canada

 

 

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