[Pw_forum] Problem with pseudopotential generation for Tb

[Fengjie Ma]

Hi all,

When I use ld1.x to generate pseudopotential of Tb, I meet some problems
below.
Can someone help me? Thank you very much.

*********************************************************************************
classical turning point too close to mesh           4           3
3
classical turning point too close to mesh           4           3
-4
classical turning point too close to mesh           5           2
2
classical turning point too close to mesh           5           2
-3
...........
...........
      Wfc   4F  rcut= 1.400  Estimated cut-off energy=      156.83 Ry
      This function has    0 nodes for 0 < r <    1.385
     ns=   4 l=   3 sum=    0.003498123 r(ikk)     2.754160645
     from gener_pseudo  : info #        -1
     chi too large beyond r_c

*********************************************************************************

The input file is:

 &input
   title='Tb',
   zed=65.0,
   rel=2,
   rmax = 100,
   iswitch =3,
   rlderiv=3.01,
   eminld=-6.0,
   emaxld=4.0,
   deld=0.02,
   nld=5,
   config='[Kr] 4d10 5s2 5p5.5 4f9 6s2 5d0.5',
   dft='PBE'
 &
 &inputp
   pseudotype=3,
   lloc=0,
   file_pseudopw='Tb.pbe',
   nlcc =.true.,
   rho0=0.01,
!   rcore= 1.1,
!   rcloc= 2.1
 &
8
5S  1  0  2.00  0.00  2.20  2.20 0.50
5P  2  1  2.00  0.00  2.20  2.20 0.50
5P  2  1  3.50  0.00  2.20  2.20 1.50
4F  4  3  6.00  0.00  1.40  1.40 2.50
4F  4  3  3.00  0.00  1.40  1.40 3.50
5D  3  2  0.50  0.00  2.10  2.10 1.50
5D  3  2  0.00  0.00  2.10  2.10 2.50
6S  1  0  2.00  0.00  2.60  2.60 0.50

**************************************************************************************

Yours,
Ma


-- 
========================================
Institute of Theoretical Physics, CAS
Address: No.55, Zhong-Guan-Cun East Road
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Phone:    86-10-62582396
Email:     fengjie.ma at gmail.com
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