[QE-users] ld1.x: Generate NCPP for B

[Hanfei Li]

Dear all,


I am learning to use the atomic code in QE to generate the Norm-Conserving (NC) PP of boron with 1s2 semicore states. I try to use lloc = 0, 1, 2 and lloc = -1 with different values of rcloc to generate NCPP with the cutoff radius of 0.9 and 1.1 a.u., but they all have ghost states. I wonder if it is possible to get some detailed suggestions from you to successfully generate NCPP of boron. 


Here is the input of ld1.x
&input
   title='B',
   zed=5,
   rel=1,
   iswitch=3,
   dft='PBE',
   config='[He] 2s2 2p1'
 /
 &inputp
   pseudotype=2,
   lloc=1,
   tm=.true.,
   file_pseudopw='B.pbe-NCPP.UPF',
   author='Hanfei Li'
 /
3
1S  1  0  2.00  0.00  0.70  0.70
2S  2  0  2.00  0.00  0.70  0.70
2P  2  1  1.00  0.00  0.90  0.90


Thanks in advance.


Best wishes,
Hanfei Li

 
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