[QE-users] GIPAW PP generation via ld1.x

[Davide Ceresoli]

Dear Hooman,
     basically it is sufficient to add two wfc per angular momentum
for each non local channel in the &input and &test section and run with
lgipaw_reconstruction=.true.

Below is an example with Mn.

Best,
     Davide

&input
         title = 'Mn'
         prefix = 'mn'
         zed = 25
         dft = 'pbesol'
         rel = 1
         iswitch = 3
         beta = 0.2, xmin = -8, dx = 0.005
         rlderiv = 2.4, eminld = -2.0, emaxld = 2.0, deld = 0.01, nld = 3
  /
9
1S  1  0  2.0  1
2S  2  0  2.0  1
2P  2  1  6.0  1
3S  3  0  2.0  1
3P  3  1  6.0  1
3D  3  2  5.0  1
4S  4  0  0.0  1
4P  4  1  0.0  1
4D  4  2  0.0  1
  &inputp
         pseudotype = 1
         lloc = 2
         tm = .true.
         file_pseudopw = 'Mn.pbesol-tm-semi-dc-gipaw-new.UPF'
         author = 'D.C.'
         lgipaw_reconstruction = .true.
  /
3
3S  1  0  2.0  0.00  0.80  0.80
3P  2  1  6.0  0.00  1.40  1.40
3D  3  2  5.0  0.00  1.40  1.40
&test
    ecutmin = 150
    ecutmax = 200
    decut   = 10
/
6
3D  3  2  5.0  0.00  1.40  1.40
4D  4  2  0.0  0.00  1.40  1.40
3P  2  1  6.0  0.00  1.40  1.40
4P  3  1  0.0  0.00  1.40  1.40
3S  1  0  2.0  0.00  0.90  0.90
4S  2  0  0.0  0.00  0.90  0.90







On 5/6/21 9:45 PM, human yaghoob nejad wrote:
> Greetings,
> I was spending a few days reading guides and manuals for the generation of 
> norm-conserving PPs for the calculation of the g-tensor and hyperfine splitting 
> of EPR spectra using GIPAW module. I realized that the generation of 
> gauge-including PPs has not been discussed at length and all the information is 
> limited to the input guide of the ld1.x code. As I'm not an expert in PP 
> generation, I appreciate it greatly if someone with relevant experience in 
> making GIPAW PPs can provide an input as an example, preferably with scalar 
> relativistic or fully relativistic forms.
> 
> Thank you very much
> Hooman Asl
> Research Associate, University of Texas at Austin, Austin USA